Leporin B
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
  6 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  7  5  1  0
 14 12  1  0
 25 13  1  0
 21 16  1  0
M  END
>  <Name>  (1) 
Leporin B

>  <URL>  (1) 
https://mibig.secondarymetabolites.org/repository/BGC0001445/

>  <smiles>  (1) 
CC(CCC1)C(C1C(/C=C/C)O2)C3=C2C(C4=CC=CC=C4)=CN(O)C3=O

$$$$
SCB1
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.5260   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  1  6
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 15 10  1  0
M  END
>  <Name>  (2) 
SCB1

>  <URL>  (2) 
https://mibig.secondarymetabolites.org/repository/BGC0000849/

>  <smiles>  (2) 
O[C@@H](CCCCC(C)C)[C@H]1C(=O)OC[C@H]1CO

$$$$
SCB2
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.5260   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  6
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 15 10  1  0
M  END
>  <Name>  (3) 
SCB2

>  <URL>  (3) 
https://mibig.secondarymetabolites.org/repository/BGC0000849/

>  <smiles>  (3) 
O[C@@H](CCCCCCC)[C@H]1C(=O)OC[C@H]1CO

$$$$
SCB3
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.5260   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 16 11  1  0
M  END
>  <Name>  (4) 
SCB3

>  <URL>  (4) 
https://mibig.secondarymetabolites.org/repository/BGC0000849/

>  <smiles>  (4) 
O[C@@H](CCCCC(C)CC)[C@H]1C(=O)OC[C@H]1CO

$$$$
tabtoxin
     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   11.0989    2.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6500    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9775    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -0.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4264    0.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1404    2.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0798    1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680   -0.1040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309    1.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702    0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213   -1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426    3.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2617    4.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 13 18  1  1
 10 19  1  6
  2 20  1  0
 16 13  1  0
M  END
>  <Name>  (5) 
tabtoxin

>  <URL>  (5) 
https://mibig.secondarymetabolites.org/repository/BGC0000846/

>  <smiles>  (5) 
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC[C@@]1(CNC1=O)O)N)O

$$$$
ergotamine
     RDKit          2D

 43 50  0  0  0  0  0  0  0  0999 V2000
   -7.2135    4.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0037    6.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4955    6.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537    7.6099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172    9.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135   10.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771   11.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2463    9.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328   10.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193    9.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    8.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    8.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865    7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    5.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    6.8345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844    9.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6480   10.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6443   11.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1078   13.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5750   13.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5787   12.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1152   11.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -3.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 14 16  1  1
  6 17  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  2 24  1  0
 24 25  1  0
 25 26  2  0
 27 25  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 29 43  1  0
 15  2  1  0
 14  5  1  0
 13  9  1  0
 23 18  1  0
 42 27  1  0
 41 30  1  0
 40 32  1  0
 40 35  1  0
M  END
>  <Name>  (6) 
ergotamine

>  <URL>  (6) 
https://mibig.secondarymetabolites.org/repository/BGC0001241/

>  <smiles>  (6) 
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C

$$$$
piericidin A1
     RDKit          2D

 30 30  0  0  0  0  0  0  0  0999 V2000
   16.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
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 21 26  1  0
 26 27  1  0
 18 28  1  0
 14 29  1  0
  5 30  1  6
 23 17  1  0
M  END
>  <Name>  (7) 
piericidin A1

>  <URL>  (7) 
https://mibig.secondarymetabolites.org/repository/BGC0001169/

>  <smiles>  (7) 
C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O

$$$$
echinocandin B
     RDKit          2D

 75 78  0  0  0  0  0  0  0  0999 V2000
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  -21.7383   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.3177    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3542    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9336    3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -22.5496    6.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -20.6717    7.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4455   10.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9722    8.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 28 26  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  6
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  6
 51 52  1  0
 52 53  2  0
 50 54  1  0
 54 55  1  6
 54 56  1  0
 45 57  1  1
 39 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
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 63 66  1  0
 59 67  1  6
 58 68  1  6
 35 69  1  0
 69 70  1  6
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 29 73  1  1
 24 74  1  1
 23 75  1  1
 52 21  1  0
 32 28  1  0
 47 43  1  0
 65 60  1  0
M  END
>  <Name>  (8) 
echinocandin B

>  <URL>  (8) 
https://mibig.secondarymetabolites.org/repository/BGC0001371/

>  <smiles>  (8) 
CCCCC/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](C)O)C)O)O)O

$$$$
hopene
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.8065  -11.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918  -10.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652  -10.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0037   -8.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -8.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172   -6.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -4.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232   -5.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  1
 16 28  1  1
 11 29  1  6
  7 30  1  6
  8  4  1  0
 12  7  1  0
 16 11  1  0
 20 15  1  0
 24 19  1  0
M  END
>  <Name>  (9) 
hopene

>  <URL>  (9) 
https://mibig.secondarymetabolites.org/repository/BGC0000663/

>  <smiles>  (9) 
CC(=C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C

$$$$
enduracidin
     RDKit          2D

167175  0  0  0  0  0  0  0  0999 V2000
   13.2059   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7059    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6098    1.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3231    2.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7740    3.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3813    7.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834    7.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    8.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    9.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   10.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8458   11.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   10.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   11.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   13.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (10) 
enduracidin

>  <URL>  (10) 
https://mibig.secondarymetabolites.org/repository/BGC0000341/

>  <smiles>  (10) 
C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)C2=CC=C(C=C2)O)C)CC3CNC(=N)N3)C4=CC(=C(C(=C4)Cl)O)Cl)CO)C5=CC(=C(C=C5)O)Cl)CC6CNC(=N)N6)CCCNC(=O)N)[C@H](C)O)C7=CC=C(C=C7)O)C8=CC=C(C=C8)O)[C@@H](C)O)CCCN)C9=CC=C(C=C9)O)NC(=O)[C@H](CC(=O)O)NC(=O)/C=C\C=C\CCCCC(C)C

$$$$
neocarzinostatin 
     RDKit          2D

 48 54  0  0  0  0  0  0  0  0999 V2000
  -11.2037    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6418    0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5653   -0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0033   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5179   -2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5945   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1564    0.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1091   -1.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    0.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5990    1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683    3.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4404    4.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    3.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    3.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    1.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0086    2.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2690    3.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1200    4.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6786    3.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8276    3.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2372    3.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4976    5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3486    5.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6090    7.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4600    8.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0504    7.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7900    6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9390    5.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9014    8.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4918    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0186    7.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5672    1.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9560   -3.4937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8795   -4.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9268   -3.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0507   -0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  3  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 18 20  1  6
 20 21  3  0
 18 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 10 28  1  6
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 38 41  1  0
 41 42  1  0
 36 43  1  0
 32 44  1  0
  5 45  1  6
 45 46  1  0
  4 47  1  1
  3 48  1  1
  7  2  1  0
  9 13  1  0
 21 12  1  0
 19 17  1  0
 27 22  1  0
 40 31  1  0
 40 35  1  0
M  END
>  <Name>  (11) 
neocarzinostatin 

>  <URL>  (11) 
https://mibig.secondarymetabolites.org/repository/BGC0000112/

>  <smiles>  (11) 
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]\2[C@@H](C=C3/C2=C\C#C[C@@H]4[C@@](O4)(C#C3)[C@H]5COC(=O)O5)OC(=O)C6=C(C=CC7=C(C=C(C=C76)OC)C)O)NC)O)O

$$$$
nogalamycin
     RDKit          2D

 56 62  0  0  0  0  0  0  0  0999 V2000
    5.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    7.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   12.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   10.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086   11.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 23 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 33 37  1  1
 32 38  1  6
 38 39  1  0
 38 40  1  0
 31 41  1  1
 30 42  1  6
 15 43  1  0
 12 44  1  6
 44 45  2  0
 44 46  1  0
 46 47  1  0
 11 48  1  1
 11 49  1  0
  5 50  1  1
 50 51  1  0
  4 52  1  6
  4 53  1  0
 53 54  1  0
  3 55  1  6
 55 56  1  0
  7  2  1  0
 14  9  1  0
 18 13  1  0
 27 16  1  0
 26 21  1  0
 35 22  1  0
 36 30  1  0
M  END
>  <Name>  (12) 
nogalamycin

>  <URL>  (12) 
https://mibig.secondarymetabolites.org/repository/BGC0000251/

>  <smiles>  (12) 
C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](C3=C2C(=C4C(=C3)C(=O)C5=C6C(=CC(=C5C4=O)O)[C@@]7([C@@H]([C@H]([C@@H]([C@H](O6)O7)O)N(C)C)O)C)O)C(=O)OC)(C)O)OC)(C)OC)OC

$$$$
crocacin
     RDKit          2D

 39 39  0  0  0  0  0  0  0  0999 V2000
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -15.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  5 23  1  0
  2 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 27 36  1  0
 36 37  1  0
 24 38  1  6
 38 39  1  0
 35 30  1  0
M  END
>  <Name>  (13) 
crocacin

>  <URL>  (13) 
https://mibig.secondarymetabolites.org/repository/BGC0000974/

>  <smiles>  (13) 
C[C@@H](/C=C/C(=C/C(=O)N/C=C\C/C=C\C(=O)NCC(=O)OC)/C)[C@@H]([C@H](C)[C@H](/C=C/C1=CC=CC=C1)OC)OC

$$$$
asukamycin
     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
  -12.1244   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8253   12.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5263   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5263   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8253    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679   -2.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -5.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -6.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786   -9.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856  -10.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0628  -10.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726  -11.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367  -12.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331  -12.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950  -14.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9459  -15.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6739  -14.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169  -14.9008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280  -11.5068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962   -2.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  1
 18 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 34 39  1  0
 18 40  1  1
  6  1  1  0
 21 16  1  0
 19 23  1  1
 37 33  1  0
M  END
>  <Name>  (14) 
asukamycin

>  <URL>  (14) 
https://mibig.secondarymetabolites.org/repository/BGC0000187/

>  <smiles>  (14) 
C1CCC(CC1)/C=C/C=C/C=C/C(=O)NC2=C[C@]([C@H]3[C@@H](C2=O)O3)(/C=C/C=C/C=C/C(=O)NC4=C(CCC4=O)O)O

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (15) 
carotenoid

>  <URL>  (15) 
https://mibig.secondarymetabolites.org/repository/BGC0000642/

>  <smiles>  (15) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
valinomycin
     RDKit          2D

 78 78  0  0  0  0  0  0  0  0999 V2000
   10.1053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9518   -1.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863   -2.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4524   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920   -5.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7411   -6.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -6.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -9.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -8.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -8.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -9.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -8.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314   -6.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4956   -7.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5920   -5.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0863   -2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4959   -3.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4746   -1.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4746    1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9518    1.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0863    2.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524    4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5920    5.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7411    6.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314    6.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026    7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4562    9.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943    8.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    8.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    9.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    8.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314    6.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    7.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920    5.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4524    4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4959    3.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    1.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514    5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505    4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514    6.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   10.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   10.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   10.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526    8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7514    5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7514    6.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0505    4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8553    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8553   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7514   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0505   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7514   -6.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990  -10.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990  -10.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026  -10.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514   -6.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
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 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
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 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  6
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 50 52  1  0
 42 53  1  6
 53 54  1  0
 53 55  1  0
 38 56  1  1
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  6 76  1  1
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 76 78  1  0
 49  2  1  0
M  END
>  <Name>  (16) 
valinomycin

>  <URL>  (16) 
https://mibig.secondarymetabolites.org/repository/BGC0001341/

>  <smiles>  (16) 
C[C@H]1C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C

$$$$
streptide
     RDKit          2D

 69 71  0  0  0  0  0  0  0  0999 V2000
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    2.9850   -1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -2.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  3  5  1  0
  6  5  1  6
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  7  8  1  0
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  9 10  1  0
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 11 12  1  0
 12 13  2  0
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 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 26 34  1  1
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 35 36  2  0
 35 37  1  0
 18 38  1  6
 38 39  2  0
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 40 41  1  0
 41 42  1  6
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 43 44  1  0
 44 45  1  0
 45 46  1  0
 41 47  1  0
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 50 49  1  6
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 51 52  1  0
 51 53  1  0
 50 54  1  0
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 56 57  1  0
 57 58  1  6
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 60 61  1  0
 57 62  1  0
 62 63  2  0
 62 64  1  0
  7 65  1  6
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 67 68  1  0
  2 69  1  0
 32  6  1  0
 13  8  1  0
 16 12  1  0
M  END
>  <Name>  (17) 
streptide

>  <URL>  (17) 
https://mibig.secondarymetabolites.org/repository/BGC0001209/

>  <smiles>  (17) 
C[C@@H](C(=O)N[C@H]1[C@H](C2=CC=CC3=C2NC=C3C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC1=O)CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)O)CCCN)N

$$$$
Obafluorin
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989   -4.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  6
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
  6  1  1  0
 15 12  1  0
 23 18  1  0
M  CHG  2  24   1  26  -1
M  END
>  <Name>  (18) 
Obafluorin

>  <URL>  (18) 
https://mibig.secondarymetabolites.org/repository/BGC0001437/

>  <smiles>  (18) 
C1=CC(=C(C(=C1)O)O)C(=O)N[C@H]2[C@H](OC2=O)CC3=CC=C(C=C3)[N+](=O)[O-]

$$$$
kutznerides
     RDKit          2D

 59 64  0  0  0  0  0  0  0  0999 V2000
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    4.4577   -9.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -8.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558  -11.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258   -9.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972  -10.7701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -4.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268   -4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4219   -2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6067   -0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  2  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  6
 13 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 39 42  1  0
 32 43  1  1
 30 44  1  0
 44 45  2  0
 44 46  1  0
 26 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 47 52  1  1
 22 53  1  1
 53 54  1  0
 54 55  1  0
  9 56  1  1
 56 57  1  0
 56 58  1  0
 56 59  1  0
  4  2  1  0
 46  5  1  0
 17 12  1  0
 33 29  1  0
 36 32  1  0
 40 35  1  0
M  END
>  <Name>  (19) 
kutznerides

>  <URL>  (19) 
https://mibig.secondarymetabolites.org/repository/BGC0000378/

>  <smiles>  (19) 
CC1(CC1)[C@@H]2C(=O)O[C@H](C(=O)N3[C@@H](C[C@H](CN3)Cl)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N4[C@@H](C[C@@]5([C@H]4NC6=C5C=CC(=C6Cl)Cl)O)C(=O)N2)[C@@H](CC(=O)O)O)COC)C(C)(C)C

$$$$
cystargolide A
     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
   11.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0607    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  6
 16 17  1  0
 17 18  2  0
 19 17  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  6
 24 25  1  0
 24 26  1  0
 23 19  1  0
M  END
>  <Name>  (20) 
cystargolide A

>  <URL>  (20) 
https://mibig.secondarymetabolites.org/repository/BGC0001440/

>  <smiles>  (20) 
CC[C@@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1[C@@H](C(=O)O1)C(C)C

$$$$
cystargolide B
     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.3107   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -4.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -5.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -4.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -7.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -9.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981  -10.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -7.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  6
  9 10  2  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
  7  4  1  0
M  END
>  <Name>  (21) 
cystargolide B

>  <URL>  (21) 
https://mibig.secondarymetabolites.org/repository/BGC0001440/

>  <smiles>  (21) 
CC(C)[C@H]1[C@@H](OC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O

$$$$
huperzine A
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  3  8  1  0
 11  4  1  0
 18  6  1  0
M  END
>  <Name>  (22) 
huperzine A

>  <URL>  (22) 
https://mibig.secondarymetabolites.org/repository/BGC0000812/

>  <smiles>  (22) 
C/C=C/1\C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3

$$$$
melanin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    4.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    5.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    4.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    5.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    2.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    7.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23  2  1  0
 19  3  1  0
 17  4  1  0
 16  6  1  0
 16  9  1  0
M  END
>  <Name>  (23) 
melanin

>  <URL>  (23) 
https://mibig.secondarymetabolites.org/repository/BGC0000908/

>  <smiles>  (23) 
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O

$$$$
polymyxin
     RDKit          2D

 90 90  0  0  0  0  0  0  0  0999 V2000
    1.0080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7580   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7580   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5080   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5080   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1206   -5.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -6.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -4.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -2.8618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7833   -5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821   -3.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -6.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0013   -4.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2128   -2.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5088    2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9948    2.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    5.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4258    6.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3065    7.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   10.6116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    9.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   11.9107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   11.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 12 16  1  0
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M  END
>  <Name>  (24) 
polymyxin

>  <URL>  (24) 
https://mibig.secondarymetabolites.org/repository/BGC0000408/

>  <smiles>  (24) 
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O.OS(=O)(=O)O

$$$$
microcyclamide
     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
   -2.5634    4.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2934   -3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124   -3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734   -3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -4.7298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210   -1.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    0.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    4.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    4.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9210    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -5.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -5.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6194   -7.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -8.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 12  2  0
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 10  6  1  0
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M  END
>  <Name>  (25) 
microcyclamide

>  <URL>  (25) 
https://mibig.secondarymetabolites.org/repository/BGC0000473/

>  <smiles>  (25) 
CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=C(O4)C)C(=O)N1)C)CC5=CN=CN5C

$$$$
teixobactin
     RDKit          2D

 88 90  0  0  0  0  0  0  0  0999 V2000
    6.8839    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    2.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686    3.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4686   -3.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3778   -3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6406   -5.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -7.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4363   -6.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4993   -1.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    4.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8043    5.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2265    6.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3028   11.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347   12.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9948    4.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5000    4.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3602    0.6476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8408    0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7387    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
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 18 22  1  6
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 47 52  1  6
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 53 54  2  0
 53 55  1  0
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 57 58  1  0
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 58 60  1  0
 55 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  6
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 64 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
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  9 88  1  6
  5 21  1  6
 27 23  1  0
 85 80  1  0
M  END
>  <Name>  (26) 
teixobactin

>  <URL>  (26) 
https://mibig.secondarymetabolites.org/repository/BGC0001207/

>  <smiles>  (26) 
CC[C@H](C)[C@H]1C(=O)O[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C[C@H]2CN=C(N2)N)C)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC3=CC=CC=C3)NC)C

$$$$
cupriachelin
     RDKit          2D

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   11.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1865    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 15 17  2  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  1  1
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 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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 34 35  1  1
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 36 37  1  0
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 38 40  1  0
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 40 45  2  0
 34 46  1  0
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 29 50  2  0
 21 51  2  0
 20 52  1  6
 52 53  1  0
 53 54  1  0
 18 55  2  0
 10 56  2  0
M  END
>  <Name>  (27) 
cupriachelin

>  <URL>  (27) 
https://mibig.secondarymetabolites.org/repository/BGC0000330/

>  <smiles>  (27) 
CCCCCCCCCC(N[C@@H]([C@H](O)C(O)=O)C(N[C@H](C(N[C@@H]([C@H](O)C(O)=O)C(NCC(N[C@@H](CCCN(O)C(C[C@@H](O)C)=O)C(O)=O)=O)=O)=O)CCN)=O)=O

$$$$
fumigaclavine C
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -3.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9497   -5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 18 19  1  0
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  8 22  1  0
 22 23  1  0
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 17  2  1  0
 16  5  1  0
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 15 10  1  0
M  END
>  <Name>  (28) 
fumigaclavine C

>  <URL>  (28) 
https://mibig.secondarymetabolites.org/repository/BGC0000811/

>  <smiles>  (28) 
C[C@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)C2[C@H]1OC(=O)C)C(C)(C)C=C)C

$$$$
neomycin
     RDKit          2D

 42 45  0  0  0  0  0  0  0  0999 V2000
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    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1546   -7.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681   -8.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384   -7.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8952   -6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6817   -5.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2655   -5.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4223   -4.2162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519   -8.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -9.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -8.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -3.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -2.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  5  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  1  0
 12 17  1  1
 11 18  1  6
 10 19  1  1
  4 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  1
 26 27  1  0
 23 28  1  6
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 35 36  1  0
 32 37  1  6
 31 38  1  1
 30 39  1  6
 22 40  1  6
  3 41  1  6
  2 42  1  1
  6  1  1  0
 14  9  1  0
 25 21  1  0
 34 29  1  0
M  END
>  <Name>  (29) 
neomycin

>  <URL>  (29) 
https://mibig.secondarymetabolites.org/repository/BGC0000709/

>  <smiles>  (29) 
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N

$$$$
erythromycin
     RDKit          2D

 51 53  0  0  0  0  0  0  0  0999 V2000
    5.6205   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    5.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    8.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    7.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    6.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    5.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    8.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    9.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    9.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   10.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9790    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2183    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -0.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5698    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8091    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6819    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    3.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -2.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  1
 14 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 24 28  1  1
 23 29  1  6
 23 30  1  0
 30 31  1  0
 13 32  1  1
 12 33  1  6
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  6
 36 41  1  6
 41 42  1  0
 41 43  1  0
 35 44  1  1
 11 45  1  6
 11 46  1  0
  9 47  1  6
  6 48  1  1
  5 49  1  6
  4 50  1  6
  4 51  1  0
 18  3  1  0
 26 21  1  0
 39 34  1  0
M  END
>  <Name>  (30) 
erythromycin

>  <URL>  (30) 
https://mibig.secondarymetabolites.org/repository/BGC0000054/

>  <smiles>  (30) 
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O

$$$$
1-heptadecene
     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
M  END
>  <Name>  (31) 
1-heptadecene

>  <URL>  (31) 
https://mibig.secondarymetabolites.org/repository/BGC0001161/

>  <smiles>  (31) 
CCCCCCCCCCCCCCCC=C

$$$$
melanin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    4.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    5.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    4.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    5.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    2.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    7.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23  2  1  0
 19  3  1  0
 17  4  1  0
 16  6  1  0
 16  9  1  0
M  END
>  <Name>  (32) 
melanin

>  <URL>  (32) 
https://mibig.secondarymetabolites.org/repository/BGC0000909/

>  <smiles>  (32) 
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O

$$$$
Patellamide B
     RDKit          2D

 54 59  0  0  0  0  0  0  0  0999 V2000
    9.5675    9.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175    7.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675    6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0675    6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445    6.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4208    7.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    8.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    6.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    4.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -3.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -5.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -5.4723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316   -5.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681   -6.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -6.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8498   -7.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175   -4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675   -6.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075   -3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206   -2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905    0.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9213    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9213   -0.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206    3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2197    3.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075    4.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2197   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -6.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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>  <Name>  (33) 
Patellamide B

>  <URL>  (33) 
https://mibig.secondarymetabolites.org/repository/BGC0000476/

>  <smiles>  (33) 
CC[C@H](C)[C@H]1C2=N[C@@H]([C@H](O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N[C@@H](C5=NC(=CS5)C(=O)N1)C)CC(C)C)CC6=CC=CC=C6

$$$$
E-837
     RDKit          2D

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M  END
>  <Name>  (34) 
E-837

>  <URL>  (34) 
https://mibig.secondarymetabolites.org/repository/BGC0000050/

>  <smiles>  (34) 
C/C=C(\C)/C(C(C)/C=C/C=C(\C)/CCC(CC1=C(C(=O)C(O1)(C)O)C)O)O

$$$$
lolitrem
     RDKit          2D

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>  <Name>  (35) 
lolitrem

>  <URL>  (35) 
https://mibig.secondarymetabolites.org/repository/BGC0001081/

>  <smiles>  (35) 
CC(=C[C@H]1O[C@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@]5([C@]4(CC[C@@H]6[C@@]5(C7=C(C6)C8=C(N7)C=CC9=C8C[C@@H]3[C@@H](C9=O)C(OC3(C)C)(C)C)C)O)C)O[C@@H]2C(O1)(C)C)C

$$$$
roquefortine C
     RDKit          2D

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>  <Name>  (36) 
roquefortine C

>  <URL>  (36) 
https://mibig.secondarymetabolites.org/repository/BGC0000420/

>  <smiles>  (36) 
CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1NC5=CC=CC=C25

$$$$
meleagrin
     RDKit          2D

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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -5.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  2  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
  8 32  1  0
 12  6  1  0
 29  6  1  0
 11 16  1  0
 22 18  1  0
 29 24  1  0
M  END
>  <Name>  (37) 
meleagrin

>  <URL>  (37) 
https://mibig.secondarymetabolites.org/repository/BGC0000420/

>  <smiles>  (37) 
CC(C)(C=C)C12C=C(C(=O)N\3C1(NC(=O)/C3=C/C4=CN=CN4)N(C5=CC=CC=C25)OC)O

$$$$
serinocyclin A
     RDKit          2D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -7.7522    7.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8821    8.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7030    9.8779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105   10.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641   11.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   10.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444   10.2941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    9.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590   10.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745    8.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    7.2726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    5.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6713    5.9575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    4.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    4.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    2.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    2.8991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7461    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8317    0.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    0.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901   -1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2105    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3896    1.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9605    3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142    4.8130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2428    6.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7157    6.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3531    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5322    3.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -1.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    2.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536    9.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    8.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   12.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   12.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   14.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0080   14.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   16.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508   11.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 31 35  1  1
 35 36  1  0
 27 37  1  6
 37 38  1  0
 16 39  1  1
 10 40  1  6
 40 41  1  0
  6 42  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 43 47  1  6
 33  1  1  0
 18 14  1  0
 23 21  1  0
M  END
>  <Name>  (38) 
serinocyclin A

>  <URL>  (38) 
https://mibig.secondarymetabolites.org/repository/BGC0001240/

>  <smiles>  (38) 
C1CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CC3)NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CO)CO)O)CO)C[C@H](CCN)O

$$$$
lobophorin B
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -5.8322   -4.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -3.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    3.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4914    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7592    2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4383    3.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5280   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9852    0.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0218   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6011   -2.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4790   -0.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541   -2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    4.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 12  1  6
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  0
 23 24  1  0
 11 25  1  0
  6 26  1  1
  2 24  1  0
  8  6  1  0
 17 13  1  0
M  END
>  <Name>  (39) 
lobophorin B

>  <URL>  (39) 
https://mibig.secondarymetabolites.org/repository/BGC0001004/

>  <smiles>  (39) 
C/C/1=C\CC[C@@]2([C@H](O2)CC/C(=C/[C@@H]3C(=C(CO3)COC(=O)C)CC1)/C)C

$$$$
yersiniabactin
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.8113  -15.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012  -14.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978  -15.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125  -14.1053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024  -12.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106  -12.8918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524  -11.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534  -10.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515  -12.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024  -10.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -8.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -8.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -7.2139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -7.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024  -10.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278  -13.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425  -14.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397  -12.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 14  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 10 28  1  1
  2 29  1  0
 29 30  2  0
 29 31  1  0
  6  2  1  0
 15 11  1  0
 27 16  1  0
 20 25  1  0
M  END
>  <Name>  (40) 
yersiniabactin

>  <URL>  (40) 
https://mibig.secondarymetabolites.org/repository/BGC0000467/

>  <smiles>  (40) 
C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CS/C(=C/4\C=CC=CC4=O)/N3)O)C(=O)O

$$$$
nucleocidin
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -5.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -4.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320   -7.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -8.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722  -10.2626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -9.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1988  -10.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3086  -11.6892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -6.9048    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8864   -6.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -3.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  2  0
 18 21  1  0
 14 22  1  6
 13 23  1  6
 12 24  1  6
  6  1  1  0
 10  3  1  0
 15 11  1  0
M  END
>  <Name>  (41) 
nucleocidin

>  <URL>  (41) 
https://mibig.secondarymetabolites.org/repository/BGC0001387/

>  <smiles>  (41) 
C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@](O3)(COS(=O)(=O)N)F)O)O

$$$$
butirosin
     RDKit          2D

 50 48  0  0  0  0  0  0  0  0999 V2000
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 10 11  1  0
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 10 14  1  0
  5 15  1  1
  4 16  1  6
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M  END
>  <Name>  (42) 
butirosin

>  <URL>  (42) 
https://mibig.secondarymetabolites.org/repository/BGC0000693/

>  <smiles>  (42) 
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)C(CCN)O)O)O[C@H]2[C@@H](C([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N.O.O.OS(=O)(=O)O.OS(=O)(=O)O

$$$$
nikkomycin
     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
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    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
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  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  7 10  1  0
  3 11  1  1
  2 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
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M  END
>  <Name>  (43) 
nikkomycin

>  <URL>  (43) 
https://mibig.secondarymetabolites.org/repository/BGC0000876/

>  <smiles>  (43) 
C[C@H]([C@@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H](C([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)N

$$$$
WAP-8294A2 (lotilibcin)
     RDKit          2D

111114  0  0  0  0  0  0  0  0999 V2000
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  -10.5178    3.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8297    4.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2563    5.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5682    6.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9230   -1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8669   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3485   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3294    0.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9470   -6.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0580   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9012   -6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5309   -6.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8200   -7.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990  -11.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0207   -9.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5187   -9.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3356   -8.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997  -11.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038  -11.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9470   -6.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7902   -7.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
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 45 47  1  0
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 49 51  1  0
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 53 55  1  0
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 57 59  1  0
 56 60  1  1
 60 61  1  0
 60 62  1  0
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 75 76  1  0
 76 77  2  0
 44 78  1  6
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 79 81  1  0
 40 82  1  1
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 83 84  1  0
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 36 87  1  6
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 32 91  1  1
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 28 95  1  6
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 96 97  2  0
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 99100  1  0
100101  2  0
 27102  1  0
 20103  1  1
103104  1  0
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105106  1  0
106107  2  0
106108  1  0
105109  1  6
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110111  1  0
 59  7  1  0
 77 69  1  0
 77 72  1  0
101 96  1  0
M  END
>  <Name>  (44) 
WAP-8294A2 (lotilibcin)

>  <URL>  (44) 
https://mibig.secondarymetabolites.org/repository/BGC0000461/

>  <smiles>  (44) 
CC(C)CCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N([C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)O1)C(C)C)C)CCCN)CC2=CNC3=CC=CC=C32)CC(=O)N)CCC(=O)O)CCCN)CC(C)C)CC4=CC=CC=C4)C)CO)[C@H](C(=O)N)O)CO

$$$$
Myxochromide A
     RDKit          2D

 61 62  0  0  0  0  0  0  0  0999 V2000
   -8.4120    9.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240    9.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374    8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    9.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   11.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   10.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0303    8.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    7.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    6.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    4.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    3.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6575    0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9719    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0964   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4641    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5679    7.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722    8.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025    4.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   11.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    9.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8227   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093   12.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347   11.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   13.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   13.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5118   22.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   23.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   24.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   25.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   26.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   27.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   28.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 34 38  1  6
 15 39  1  1
 11 40  1  1
 40 41  2  0
 40 42  1  0
  2 43  1  0
 43 44  2  0
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 46 47  1  0
 47 48  2  0
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 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
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 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 36  3  1  0
 23 19  1  0
M  END
>  <Name>  (45) 
Myxochromide A

>  <URL>  (45) 
https://mibig.secondarymetabolites.org/repository/BGC0001422/

>  <smiles>  (45) 
CN([C@H]1[C@@H](C)OC(=O)CC[C@H](NC(=O)[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C)C)C(=O)N)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C

$$$$
virginiamycin
     RDKit          2D

 60 65  0  0  0  0  0  0  0  0999 V2000
    5.0208    3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4342    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0476   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438   -2.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198   -3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 40 45  1  0
 31 46  1  0
 27 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 13 60  1  0
 35  3  1  0
 10  6  1  0
 23 17  1  0
 44 39  1  0
 52 47  1  0
 59 54  1  0
M  END
>  <Name>  (46) 
virginiamycin

>  <URL>  (46) 
https://mibig.secondarymetabolites.org/repository/BGC0001116/

>  <smiles>  (46) 
CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C

$$$$
lovastatin
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  6
 14 19  1  6
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 25 26  2  0
 25 27  1  0
 23 28  1  1
 10 29  1  1
 13  8  1  0
 17 12  1  0
 27 21  1  0
M  END
>  <Name>  (47) 
lovastatin

>  <URL>  (47) 
https://mibig.secondarymetabolites.org/repository/BGC0000088/

>  <smiles>  (47) 
CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C

$$$$
Taromycin A
     RDKit          2D

114117  0  0  0  0  0  0  0  0999 V2000
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   16.6004    0.7591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6043    1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1350    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6618    0.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5747   -6.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226   -7.3279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   -7.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8079   -9.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320  -11.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 99100  1  0
100101  1  0
101102  2  0
102103  1  0
103104  2  0
104105  1  0
105106  1  0
105107  2  0
  2108  1  0
108109  2  0
109110  1  0
110111  2  0
111112  1  0
112113  1  0
113114  1  0
 88 49  1  0
 58 52  1  0
102 98  1  0
107101  1  0
M  END
>  <Name>  (48) 
Taromycin A

>  <URL>  (48) 
https://mibig.secondarymetabolites.org/repository/BGC0000439/

>  <smiles>  (48) 
O=C(N[C@H](C(N[C@@H](C(N[C@@H](CC(O)=O)C(N[C@H](C(NCC(N[C@H](C(N[C@@H](CC(O)=O)C(N[C@H](C)C(N[C@H](C(NCC(N[C@@H](C(N[C@H](C(N[C@H]1CC(C2=CC=C(Cl)C=C2N)=O)=O)[C@H](C)CC(O)=O)=O)C)=O)=O)CC(O)=O)=O)=O)=O)CCCN)=O)=O)[C@@H](C)OC1=O)=O)=O)CC(N)=O)=O)CC3=CNC4=C3C=CC(Cl)=C4)/C=C/C=C/CCC

$$$$
methylpendolmycin
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -6.6840    4.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875    4.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    6.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    4.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    6.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    4.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    2.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -5.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    3.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
  9 27  1  6
 27 28  1  0
 20  5  1  0
 19 11  1  0
 19 14  1  0
M  END
>  <Name>  (49) 
methylpendolmycin

>  <URL>  (49) 
https://mibig.secondarymetabolites.org/repository/BGC0000391/

>  <smiles>  (49) 
CC[C@H](C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C(C=CC(=C23)N1C)C(C)(C)C=C)CO

$$$$
pendolmycin
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.0351    6.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875    4.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    4.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    6.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    4.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    2.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -5.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    3.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
  8 26  1  6
 26 27  1  0
 19  4  1  0
 18 10  1  0
 18 13  1  0
M  END
>  <Name>  (50) 
pendolmycin

>  <URL>  (50) 
https://mibig.secondarymetabolites.org/repository/BGC0000391/

>  <smiles>  (50) 
 CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C(C=CC(=C23)N1C)C(C)(C)C=C)CO

$$$$
2,4-Diacetylphloroglucinol
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
  9  4  1  0
M  END
>  <Name>  (51) 
2,4-Diacetylphloroglucinol

>  <URL>  (51) 
https://mibig.secondarymetabolites.org/repository/BGC0000281/

>  <smiles>  (51) 
CC(=O)C1=C(C(=C(C=C1O)O)C(=O)C)O

$$$$
chalcomycin
     RDKit          2D

 49 52  0  0  0  0  0  0  0  0999 V2000
  -10.4589    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9411    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4123    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8944    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9054   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4342    0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9521    1.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4452   -1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    3.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0729    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    4.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    6.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    7.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    6.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    7.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    4.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    5.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    3.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142   -4.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472   -2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3876   -1.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3656    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3546    1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 17 16  1  1
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  1
 21 29  1  6
 20 30  1  1
 30 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  6
 35 39  1  1
 34 40  1  1
 40 41  1  0
 33 42  1  1
 42 43  1  0
 12 44  1  6
 12 45  1  0
 10 46  1  6
  5 47  1  6
  4 48  1  1
 48 49  1  0
  7  2  1  0
 27  9  1  0
 19 17  1  0
 37 32  1  0
M  END
>  <Name>  (52) 
chalcomycin

>  <URL>  (52) 
https://mibig.secondarymetabolites.org/repository/BGC0000035/

>  <smiles>  (52) 
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C[C@](C(=O)/C=C/[C@H]3[C@@H](O3)[C@@H]([C@H](OC(=O)/C=C/[C@@H]2C)C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC)(C)O)C)O)OC

$$$$
flexirubin
     RDKit          2D

 47 48  0  0  0  0  0  0  0  0999 V2000
   15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   24.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   25.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   25.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   27.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   28.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   28.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   27.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   29.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   27.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
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M  END
>  <Name>  (53) 
flexirubin

>  <URL>  (53) 
https://mibig.secondarymetabolites.org/repository/BGC0000838/

>  <smiles>  (53) 
CCCCCCCCCCCCC1=C(C=C(C=C1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2=CC(=C(C=C2)O)C)C)O

$$$$
Chondramid A
     RDKit          2D

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3086   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2759    2.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9095   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 11  5  1  0
 43 38  1  0
M  END
>  <Name>  (54) 
Chondramid A

>  <URL>  (54) 
https://mibig.secondarymetabolites.org/repository/BGC0000969/

>  <smiles>  (54) 
C1(=O)NC(C2C=CC(O)=CC=2)C(OC)C(OC(C(C)C=C(C)CC(C)C(=O)NC(C)C(=O)N(C)C1CC1C2C=CC=CC=2NC=1)C)=O

$$$$
Salinamide A
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (55) 
Salinamide A

>  <URL>  (55) 
https://mibig.secondarymetabolites.org/repository/BGC0001230/

>  <smiles>  (55) 


$$$$
Salinamide B
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (56) 
Salinamide B

>  <URL>  (56) 
https://mibig.secondarymetabolites.org/repository/BGC0001230/

>  <smiles>  (56) 


$$$$
Salinamide C
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (57) 
Salinamide C

>  <URL>  (57) 
https://mibig.secondarymetabolites.org/repository/BGC0001230/

>  <smiles>  (57) 


$$$$
Salinamide D
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (58) 
Salinamide D

>  <URL>  (58) 
https://mibig.secondarymetabolites.org/repository/BGC0001230/

>  <smiles>  (58) 


$$$$
Salinamide E
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (59) 
Salinamide E

>  <URL>  (59) 
https://mibig.secondarymetabolites.org/repository/BGC0001230/

>  <smiles>  (59) 


$$$$
Salinamide F
     RDKit          2D

 74 77  0  0  0  0  0  0  0  0999 V2000
   10.2312   -5.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 26 42  1  0
 25 43  2  0
  5 44  2  0
  4 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  6
  2 49  1  0
 49 50  1  0
 50 51  1  6
 50 52  1  0
 52 53  1  0
 54 53  1  1
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
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 57 60  2  0
 54 61  1  0
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 53 64  2  0
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 66 67  1  0
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 68 72  1  6
 67 73  1  1
 66 74  2  0
 24  8  1  0
 59 21  1  0
 62 30  1  0
 41 36  1  0
M  END
>  <Name>  (60) 
Salinamide F

>  <URL>  (60) 
https://mibig.secondarymetabolites.org/repository/BGC0001230/

>  <smiles>  (60) 
O=C(N[C@](C(N[C@](C1=CC=C(O[C@H](C)[C@@](O)(CO)/C=C/C2=O)C=C1)([H])C(N([C@H](C(N[C@]3([H])[C@@H](C)O)=O)CC4=CC=CC=C4)C)=O)=O)([H])[C@H](CC)C)[C@H]([C@@H](C)OC([C@H](COC(CN2)=O)NC3=O)=O)NC([C@@H]([C@@H](C(C)C)O)C)=O

$$$$
Desmethylsalinamide C
     RDKit          2D

 72 74  0  0  0  0  0  0  0  0999 V2000
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    1.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    6.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    6.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    8.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    9.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   10.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    3.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6045   -2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3680    4.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7285    6.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1021    4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    5.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    5.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    3.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    3.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -3.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -6.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -6.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806   -8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -8.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610  -10.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8175  -10.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9414  -12.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2979  -13.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4218  -14.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891  -15.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7783  -15.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9022  -16.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502  -10.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -9.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -4.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -4.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -5.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285   -1.9666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0161   -3.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9847   -3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2722   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2784   -1.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223   -5.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -4.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  6
 21 23  1  0
 18 24  2  0
 17 25  1  6
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 16 32  1  0
 15 33  2  0
  5 34  2  0
  4 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  6
  2 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 55 56  1  0
 50 57  2  0
 47 58  2  0
 44 59  1  0
 59 60  1  0
 60 61  2  0
 43 62  2  0
 39 63  1  1
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  1  0
 66 70  1  6
 65 71  1  1
 64 72  2  0
 14  8  1  0
 60 20  1  0
 31 26  1  0
M  END
>  <Name>  (61) 
Desmethylsalinamide C

>  <URL>  (61) 
https://mibig.secondarymetabolites.org/repository/BGC0001230/

>  <smiles>  (61) 
O=C(N[C@](C(N[C@@](C1=CC=C(O)C=C1)([H])C(N([C@H](C(N[C@]2([H])[C@@H](C)O)=O)CC3=CC=CC=C3)C)=O)=O)([H])[C@H](CC)C)[C@H]([C@@H](C)OC([C@H](COC(CNC(/C=C/C(C)=C/C)=O)=O)NC2=O)=O)NC([C@@H]([C@@H](C(C)C)O)C)=O

$$$$
Desmethylsalinamide E
     RDKit          2D

 60 62  0  0  0  0  0  0  0  0999 V2000
    6.0567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    1.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    6.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325    6.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    8.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    9.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8718   10.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9806    8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    6.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    3.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -2.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6045   -2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680   -4.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267    2.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3680    4.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    5.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314    6.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507    7.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285    6.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6872    5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329    5.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5735    5.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572    6.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    3.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -3.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -3.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -6.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -6.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -4.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0161   -3.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5659   -2.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9847   -3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1158   -2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2722   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2784   -1.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223   -5.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -4.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  1
 20 21  1  0
 21 22  1  6
 21 23  1  0
 18 24  2  0
 17 25  1  6
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 16 32  1  0
 15 33  2  0
  5 34  2  0
  4 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  6
  2 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 45 46  1  0
 44 47  1  0
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 43 50  2  0
 39 51  1  1
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 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 54 58  1  6
 53 59  1  1
 52 60  2  0
 14  8  1  0
 48 20  1  0
 31 26  1  0
M  END
>  <Name>  (62) 
Desmethylsalinamide E

>  <URL>  (62) 
https://mibig.secondarymetabolites.org/repository/BGC0001230/

>  <smiles>  (62) 
O=C(N[C@](C(N[C@](C1=CC=C(O)C=C1)([H])C(N([C@H](C(N[C@]2([H])[C@@H](C)O)=O)CC3=CC=CC=C3)C)=O)=O)([H])[C@H](CC)C)[C@H]([C@@H](C)OC([C@H](CO[H])NC2=O)=O)NC([C@@H]([C@@H](C(C)C)O)C)=O

$$$$
thiolactomycin
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1291    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  6  1  0
M  END
>  <Name>  (63) 
thiolactomycin

>  <URL>  (63) 
https://mibig.secondarymetabolites.org/repository/BGC0001353/

>  <smiles>  (63) 
C\C(C=C)=C/[C@@]1(C)SC(=O)C(C)=C1O

$$$$
linaclotide
     RDKit          2D

101106  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (64) 
linaclotide

>  <URL>  (64) 
https://mibig.secondarymetabolites.org/repository/BGC0000621/

>  <smiles>  (64) 
C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O

$$$$
verlamelin
     RDKit          2D

 63 65  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (65) 
verlamelin

>  <URL>  (65) 
https://mibig.secondarymetabolites.org/repository/BGC0000456/

>  <smiles>  (65) 
CCCCCCCCCC1CCCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=CC=C3O)CCC(=O)N)C)C(C)O

$$$$
spumigin E
     RDKit          2D

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M  END
>  <Name>  (66) 
spumigin E

>  <URL>  (66) 
https://mibig.secondarymetabolites.org/repository/BGC0000430/

>  <smiles>  (66) 
C[C@H]1C[C@H](N(C1)C(=O)[C@@H](CCC2=CC=C(C=C2)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O)C(=O)NC(CCCN=C(N)N)C=O

$$$$
A-503083 A
     RDKit          2D

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M  END
>  <Name>  (67) 
A-503083 A

>  <URL>  (67) 
https://mibig.secondarymetabolites.org/repository/BGC0000288/

>  <smiles>  (67) 
O=C1[C@@H](NC(C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@]3([H])[C@@H](OC)[C@@H](OC(N)=O)[C@H](N(C=C4)C(NC4=O)=O)O3)O2)=O)CCC[C@@H](C)N1

$$$$
A-503083 B
     RDKit          2D

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M  END
>  <Name>  (68) 
A-503083 B

>  <URL>  (68) 
https://mibig.secondarymetabolites.org/repository/BGC0000288/

>  <smiles>  (68) 
O=C1[C@@H](NC(C2=C[C@H](O)[C@H](O)[C@@H](O[C@@H](C(N)=O)[C@]3([H])[C@@H](OC)[C@@H](OC(N)=O)[C@H](N(C=C4)C(NC4=O)=O)O3)O2)=O)CCCCN1

$$$$
A-503083 E
     RDKit          2D

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M  END
>  <Name>  (69) 
A-503083 E

>  <URL>  (69) 
https://mibig.secondarymetabolites.org/repository/BGC0000288/

>  <smiles>  (69) 
O=C(N([C@H]1[C@H](OC(N)=O)[C@H](OC)[C@@]([H])([C@H](C(N)=O)O[C@H]2OC(C(OC)=O)=C[C@H](O)[C@@H]2O)O1)C=C3)NC3=O

$$$$
A-503083 F
     RDKit          2D

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M  END
>  <Name>  (70) 
A-503083 F

>  <URL>  (70) 
https://mibig.secondarymetabolites.org/repository/BGC0000288/

>  <smiles>  (70) 
O=C(N([C@H]1[C@H](OC(N)=O)[C@H](OC)[C@@]([H])([C@H](C(N)=O)O[C@H]2OC(C(O)=O)=C[C@H](O)[C@@H]2O)O1)C=C3)NC3=O

$$$$
aurachin A
     RDKit          2D

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M  CHG  2   3   1  29  -1
M  END
>  <Name>  (71) 
aurachin A

>  <URL>  (71) 
https://mibig.secondarymetabolites.org/repository/BGC0001343/

>  <smiles>  (71) 
CC1=[N+](C2=CC=CC=C2C3=C1OC(C3)C(C)(CC/C=C(\C)/CCC=C(C)C)O)[O-]

$$$$
aurachin D
     RDKit          2D

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 12  2  1  0
 11  6  1  0
M  END
>  <Name>  (72) 
aurachin D

>  <URL>  (72) 
https://mibig.secondarymetabolites.org/repository/BGC0001343/

>  <smiles>  (72) 
CC1=C(C(=O)C2=CC=CC=C2N1)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

$$$$
validamycin A
     RDKit          2D

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   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  1
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  6
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  1
 16 25  1  0
 25 26  1  6
 14 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
  7 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 32  2  1  0
 29  9  1  0
 25 23  1  0
M  END
>  <Name>  (73) 
validamycin A

>  <URL>  (73) 
https://mibig.secondarymetabolites.org/repository/BGC0000722/

>  <smiles>  (73) 
O[C@H]1[C@H](O)[C@@H](O)[C@@H](N[C@H]2C[C@H](CO)[C@@H](O[C@H](OC(CO)[C@@H](O)[C@H]3O)[C@H]3O)[C@H](O)[C@H]2O)C=C1CO.C

$$$$
aclacinomycin
     RDKit          2D

 58 64  0  0  0  0  0  0  0  0999 V2000
    2.4200  -11.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  5 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 40 54  1  0
 32 55  1  0
 55 56  1  0
 55 57  1  0
  3 58  1  6
  8  3  1  0
 16  6  1  0
 22 14  1  0
 27 20  1  0
 35 30  1  0
 43 38  1  0
 52 46  1  0
M  END
>  <Name>  (74) 
aclacinomycin

>  <URL>  (74) 
https://mibig.secondarymetabolites.org/repository/BGC0000191/

>  <smiles>  (74) 
CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O

$$$$
TAN-1612
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 12 16  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 22 26  1  0
 20 27  1  0
 27 28  1  0
  6 29  1  0
  5 30  1  0
 14  4  1  0
 12  6  1  0
 24  9  1  0
 23 18  1  0
M  END
>  <Name>  (75) 
TAN-1612

>  <URL>  (75) 
https://mibig.secondarymetabolites.org/repository/BGC0000156/

>  <smiles>  (75) 
CC(=O)C1=C(C2(C(=O)C3=C(CC2(CC1=O)O)C=C4C=C(C=C(C4=C3O)O)OC)O)O

$$$$
1-(2,3,5,10-tetrahydroxy-7-methoxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)pentane-2,4-dione
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -8.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -8.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900  -10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996  -10.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410  -11.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709   -9.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -7.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 20 25  2  0
 18 26  1  0
 18 27  1  0
 27 28  1  0
 27  2  1  0
 16  3  1  0
 14  6  1  0
M  END
>  <Name>  (76) 
1-(2,3,5,10-tetrahydroxy-7-methoxy-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl)pentane-2,4-dione

>  <URL>  (76) 
https://mibig.secondarymetabolites.org/repository/BGC0000156/

>  <smiles>  (76) 
O=C1C2=C(O)C3=C(O)C=C(OC)C=C3C=C2CC(CC(CC(C)=O)=O)(O)C1O

$$$$
desmethyl TAN-1612
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  2  0
 26 27  1  0
 26 28  1  0
 21 29  2  0
 19  2  1  0
 15  3  1  0
 13  6  1  0
 28 17  1  0
M  END
>  <Name>  (77) 
desmethyl TAN-1612

>  <URL>  (77) 
https://mibig.secondarymetabolites.org/repository/BGC0000156/

>  <smiles>  (77) 
O=C1C2=C(O)C3=C(O)C=C(O)C=C3C=C2CC4(O)C1(O)C(C(C(C)=O)=C(O)C4)=O

$$$$
2-methylisoborneol
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.6004    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
  2 12  1  0
  6  2  1  0
  8  3  1  0
M  END
>  <Name>  (78) 
2-methylisoborneol

>  <URL>  (78) 
https://mibig.secondarymetabolites.org/repository/BGC0000659/

>  <smiles>  (78) 
CC1(C2CCC1(C(C2)(C)O)C)C

$$$$
phytocassane
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 16 22  1  6
  7 23  1  6
 12  2  1  0
  8  3  1  0
 19  6  1  0
M  END
>  <Name>  (79) 
phytocassane

>  <URL>  (79) 
https://mibig.secondarymetabolites.org/repository/BGC0000672/

>  <smiles>  (79) 
C[C@@H]1[C@@H]2CC[C@@H]3[C@@]([C@H]2C(=O)C=C1C=C)(C[C@@H](C(=O)C3(C)C)O)C

$$$$
oryzalides
     RDKit          2D

 23 27  0  0  0  0  0  0  0  0999 V2000
   -4.8403    1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480    2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383    2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0363    4.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440    5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420    6.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536    5.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5653    3.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    5.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    6.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3306    1.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  6
  7 21  1  0
  7 22  1  0
  3 23  1  6
  8  2  1  0
 12  2  1  0
 16 11  1  0
 18 11  1  0
 19 17  1  0
M  END
>  <Name>  (80) 
oryzalides

>  <URL>  (80) 
https://mibig.secondarymetabolites.org/repository/BGC0000672/

>  <smiles>  (80) 
C[C@@]12[C@@H](OC(=O)C(C1CC[C@]34C2CCC(C3)[C@]5(C4O5)C)(C)C)O

$$$$
calyculin A
     RDKit          2D

 70 72  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056    1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9760    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1895    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1327   -0.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5031   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6599   -2.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7166    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0869   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2437   -2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3004    0.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6707   -0.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8843    0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2546    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4681    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8384    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9952   -1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1520   -2.7060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3113    2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1436    1.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9192   -1.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4488    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650    3.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650   -3.1235    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568   -3.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5152   -3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -4.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -2.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4022   10.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   10.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113   11.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546   12.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   13.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7113   15.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   15.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   15.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7680   17.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9815   18.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248   19.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   20.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815   22.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   17.7529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654   18.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087   16.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   18.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   15.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
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 27 28  3  0
 25 29  1  0
 21 30  1  0
 15 31  1  6
 12 32  1  1
 10 33  1  0
 33 34  1  0
  7 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
  6 40  1  0
  6 41  1  0
  5 42  1  0
 42 43  1  0
 43 44  1  1
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  6
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  1
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 63 64  1  0
 61 65  1  0
 65 66  1  0
 65 67  1  0
 60 68  1  6
 59 69  1  1
  3 70  1  6
 43  2  1  0
  9  5  1  0
 51 47  1  0
M  END
>  <Name>  (81) 
calyculin A

>  <URL>  (81) 
https://mibig.secondarymetabolites.org/repository/BGC0000967/

>  <smiles>  (81) 
C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O

$$$$
phosphocalyculin A
     RDKit          2D

 74 76  0  0  0  0  0  0  0  0999 V2000
    8.0377  -20.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809  -19.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106  -18.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538  -17.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5674  -16.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377  -17.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106  -14.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835  -16.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700  -17.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267  -15.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402  -14.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564  -14.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996  -13.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293  -12.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725  -10.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022  -10.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113  -11.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -8.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -7.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921   -1.0216    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0022   -2.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7624   -0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9760   -1.2931    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0943   -2.5067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1895   -2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8576   -0.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2023    0.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921    1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056    1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650    3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4488    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1353    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    6.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    5.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    7.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    8.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    8.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    9.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810   10.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6649   10.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0352   10.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5081   12.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216   13.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5648   14.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7783   15.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1487   14.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6215   17.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512   17.7028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809   18.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -6.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -8.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429  -15.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  2  0
 36 43  2  0
 34 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 45 48  1  1
 48 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  6
 51 53  1  0
 53 54  1  1
 53 55  1  0
 55 56  1  1
 55 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 65 67  2  0
 67 68  1  0
 68 69  3  0
 44 70  1  1
 30 71  1  0
 20 72  2  0
 72 73  1  0
 12 74  2  0
 73 18  1  0
 71 24  1  0
 70 30  1  0
M  CHG  2  68   1  69  -1
M  END
>  <Name>  (82) 
phosphocalyculin A

>  <URL>  (82) 
https://mibig.secondarymetabolites.org/repository/BGC0000967/

>  <smiles>  (82) 
COC[C@H](N(C)C)[C@H](O)[C@H](O)C(NCC[C@H](C)C1=NC(/C=C/C[C@H]2[C@@H](C)[C@H](O)CC3(C(C)(C)[C@@H](OP(O)(OP(O)(O)=O)=O)[C@@H]([C@@H](OC)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\\[N+]#[C-])O3)O2)=CO1)=O

$$$$
calyculinamide A
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (83) 
calyculinamide A

>  <URL>  (83) 
https://mibig.secondarymetabolites.org/repository/BGC0000967/

>  <smiles>  (83) 


$$$$
dephosphonocalyculin A
     RDKit          2D

 66 68  0  0  0  0  0  0  0  0999 V2000
    8.0377  -20.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809  -19.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106  -18.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538  -17.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5674  -16.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9377  -17.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106  -14.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835  -16.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700  -17.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267  -15.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0402  -14.2932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564  -14.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996  -13.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293  -12.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725  -10.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022  -10.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113  -11.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -8.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -7.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3027   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3921    1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6056    1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650    3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4488    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9217    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1353    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514    6.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    5.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3946    7.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    8.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    8.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    9.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0810   10.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6649   10.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0352   10.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5081   12.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7216   13.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5648   14.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7783   15.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1487   14.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6215   17.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2512   17.7028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8809   18.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -6.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -8.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429  -15.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  1
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  1
 45 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 60 61  3  0
 36 62  1  1
 30 63  1  0
 20 64  2  0
 64 65  1  0
 12 66  2  0
 65 18  1  0
 63 24  1  0
 62 30  1  0
M  CHG  2  60   1  61  -1
M  END
>  <Name>  (84) 
dephosphonocalyculin A

>  <URL>  (84) 
https://mibig.secondarymetabolites.org/repository/BGC0000967/

>  <smiles>  (84) 
COC[C@H](N(C)C)[C@H](O)[C@H](O)C(NCC[C@H](C)C1=NC(/C=C/C[C@H]2[C@@H](C)[C@H](O)CC3(C(C)(C)[C@@H](O)[C@@H]([C@@H](OC)C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\\[N+]#[C-])O3)O2)=CO1)=O

$$$$
staurosporine
     RDKit          2D

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M  END
>  <Name>  (85) 
staurosporine

>  <URL>  (85) 
https://mibig.secondarymetabolites.org/repository/BGC0000826/

>  <smiles>  (85) 
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC

$$$$
decaplanin
     RDKit          2D

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M  END
>  <Name>  (86) 
decaplanin

>  <URL>  (86) 
https://mibig.secondarymetabolites.org/repository/BGC0001459/

>  <smiles>  (86) 
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC=C(O4)C=C1)OC1CC(C(C(O1)C)O)(C)N)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)O)O)O

$$$$
oxazolomycin
     RDKit          2D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -3.4553   -0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -0.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9598    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2717    1.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -0.1387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -2.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1677   -2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3812   -1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245   -3.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6948   -4.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8516   -5.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2219   -6.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3787   -7.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7490   -8.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9058  -10.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2761  -10.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4897   -9.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4329  -12.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9247  -12.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9411  -12.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5897  -13.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3762  -14.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5330  -16.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9033  -16.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0601  -18.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8466  -19.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0034  -20.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7898  -21.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9466  -22.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8319  -23.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4420  -25.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9338  -25.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2457  -23.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0059  -13.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9600  -14.2821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -4.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -4.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9274   -3.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301   -3.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322   -3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -4.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    0.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 25 37  1  0
 24 38  1  0
 12 39  1  0
  8 40  1  0
 40 41  1  0
  7 42  1  1
  6 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
  5 47  1  0
  7  2  1  0
 45  6  1  0
 36 32  1  0
M  END
>  <Name>  (87) 
oxazolomycin

>  <URL>  (87) 
https://mibig.secondarymetabolites.org/repository/BGC0001106/

>  <smiles>  (87) 
C[C@H]1C(=O)N(C2([C@@]1([C@H](C[C@@H](C)C(/C=C/C=C/CNC(=O)C(C)(C)C(/C(=C\C=C/C=C/CC3=CN=CO3)/C)O)O)OC)O)COC2=O)C

$$$$
aflatoxin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.9679    7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    7.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    6.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    8.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    3.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 15  4  1  0
 11  5  1  0
 23 16  1  0
 21 17  1  0
M  END
>  <Name>  (88) 
aflatoxin

>  <URL>  (88) 
https://mibig.secondarymetabolites.org/repository/BGC0000011/

>  <smiles>  (88) 
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1

$$$$
sterigmatocystin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.9679    7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    7.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    6.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    4.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    8.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  6
  8  9  2  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
 14  3  1  0
 18  4  1  0
 13  6  1  0
 11  7  1  0
 23 16  1  0
M  END
>  <Name>  (89) 
sterigmatocystin

>  <URL>  (89) 
https://mibig.secondarymetabolites.org/repository/BGC0000011/

>  <smiles>  (89) 
COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O

$$$$
rifamycin
     RDKit          2D

 50 53  0  0  0  0  0  0  0  0999 V2000
   11.6801    4.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4931    6.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980    7.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    7.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    9.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    7.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -3.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422   -3.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719    2.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1601    3.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1501    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6510   -0.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966   -2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520   -3.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402   -3.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7470   -4.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4215   -1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7089   -4.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -4.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -5.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548    9.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
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 12 49  1  0
  6 50  1  0
 34  2  1  0
 15 10  1  0
 20 13  1  0
 24 19  1  0
M  END
>  <Name>  (90) 
rifamycin

>  <URL>  (90) 
https://mibig.secondarymetabolites.org/repository/BGC0000136/

>  <smiles>  (90) 
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C

$$$$
myxovirescin
     RDKit          2D

 44 44  0  0  0  0  0  0  0  0999 V2000
   10.4486   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930   -1.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -2.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    3.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    1.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    7.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9486    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -6.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5950   -6.1863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5302   -7.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -7.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  6
 29 36  1  1
 19 37  1  6
 37 38  1  0
 15 39  1  0
 39 40  1  0
 40 41  1  0
 12 42  1  6
 11 43  1  6
  9 44  1  1
 34  4  1  0
M  END
>  <Name>  (91) 
myxovirescin

>  <URL>  (91) 
https://mibig.secondarymetabolites.org/repository/BGC0001104/

>  <smiles>  (91) 
CCC[C@H]1C(=O)NC[C@H](C[C@@H]([C@@H](CC/C(=C/C=C/[C@@H](CCCC(=O)CCCC[C@H](C[C@@H](C(=O)O1)C)C)CC)/COC)O)O)O

$$$$
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine
     RDKit          2D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6913    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  1
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  2  0
  4 22  1  0
 22 23  1  0
 22 24  2  0
M  CHG  3  18   1  20  -1  23  -1
M  END
>  <Name>  (92) 
delta-(L-alpha-aminoadipyl)-L-cysteine-D-valine

>  <URL>  (92) 
https://mibig.secondarymetabolites.org/repository/BGC0000405/

>  <smiles>  (92) 
CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O

$$$$
isopenicillin N
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    2.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    2.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    5.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    5.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    6.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    6.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    5.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485    8.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6465    8.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    9.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -3.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 19 21  2  0
  6 22  1  6
 22 23  1  0
 22 24  2  0
  7  1  1  0
 10  1  1  0
M  END
>  <Name>  (93) 
isopenicillin N

>  <URL>  (93) 
https://mibig.secondarymetabolites.org/repository/BGC0000405/

>  <smiles>  (93) 
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H](N)C(O)=O)C(O)=O

$$$$
Benzylpenicillin
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8852    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    2.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097    4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    2.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    5.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2886    5.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1056    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6035    4.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    5.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    6.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    6.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -3.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  1
  3  4  1  0
  4  5  1  0
  4  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7 22  1  6
 22 23  1  0
 22 24  2  0
  8  2  1  0
 21 16  1  0
 11  2  1  0
M  CHG  2   1   1  23  -1
M  END
>  <Name>  (94) 
Benzylpenicillin

>  <URL>  (94) 
https://mibig.secondarymetabolites.org/repository/BGC0000405/

>  <smiles>  (94) 
[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)Cc1ccccc1)C([O-])=O

$$$$
Phenoxymethylpenicillin 
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (95) 
Phenoxymethylpenicillin 

>  <URL>  (95) 
https://mibig.secondarymetabolites.org/repository/BGC0000405/

>  <smiles>  (95) 


$$$$
reveromycin
     RDKit          2D

 47 48  0  0  0  0  0  0  0  0999 V2000
    6.6172    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -2.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -4.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -5.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -5.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -7.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 20 28  1  6
 11 29  1  1
  8 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 34 39  1  0
  5 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 31  5  1  0
 13  8  1  0
M  END
>  <Name>  (96) 
reveromycin

>  <URL>  (96) 
https://mibig.secondarymetabolites.org/repository/BGC0000135/

>  <smiles>  (96) 
CCCC[C@]1(CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H](C(C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O

$$$$
desferrioxamine B
     RDKit          2D

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4760    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3731   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6721    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9711   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 30 37  1  0
 17 38  1  0
  4 39  1  0
M  END
>  <Name>  (97) 
desferrioxamine B

>  <URL>  (97) 
https://mibig.secondarymetabolites.org/repository/BGC0000941/

>  <smiles>  (97) 
CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O

$$$$
A-factor
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    9.5260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 11 16  1  1
 16 17  1  0
 14 10  1  0
M  END
>  <Name>  (98) 
A-factor

>  <URL>  (98) 
https://mibig.secondarymetabolites.org/repository/BGC0000848/

>  <smiles>  (98) 
CC(C)CCCCC(=O)C1[C@@H](COC1=O)CO

$$$$
dynemicin
     RDKit          2D

 40 46  0  0  0  0  0  0  0  0999 V2000
   -2.0587   -2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0867    0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2908   -3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0911   -2.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 29 33  1  0
 26 34  1  0
 18 35  1  0
  4 36  1  0
 36 37  1  0
  3 38  1  0
 38 39  2  0
 38 40  1  0
 13  2  1  0
 14  5  1  0
 22 12  1  0
 15 13  1  0
 21 16  1  0
 31 19  1  0
 30 25  1  0
M  END
>  <Name>  (99) 
dynemicin

>  <URL>  (99) 
https://mibig.secondarymetabolites.org/repository/BGC0001060/

>  <smiles>  (99) 
CC1C(=C(C2C#C/C=C\C#CC3C14C2(O4)C5=CC(=C6C(=C5N3)C(=O)C7=C(C=CC(=C7C6=O)O)O)O)OC)C(=O)O

$$$$
kijanimicin
     RDKit          2D

 93102  0  0  0  0  0  0  0  0999 V2000
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -4.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -7.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -7.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -8.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -9.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -8.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -6.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792   -6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -4.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -4.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -3.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -5.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015   -3.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -0.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -8.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793  -10.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565  -11.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 78 73  1  0
M  CHG  2  50   1  52  -1
M  END
>  <Name>  (100) 
kijanimicin

>  <URL>  (100) 
https://mibig.secondarymetabolites.org/repository/BGC0000082/

>  <smiles>  (100) 
C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C\C[C@@H](/C(=C/[C@@H]4C=C([C@@H](C[C@@]45C(=O)C(=C(O5)O)C3=O)C)CO)/C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])/C)C)O[C@H]7C[C@H]([C@H]([C@@H](O7)C)O)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@@H]9C[C@H]([C@H]([C@@H](O9)C)OC)O)O[C@H]1C[C@H]([C@H]([C@@H](O1)C)O)O)C

$$$$
menaquinone
     RDKit          2D

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  2  3  2  0
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 12  2  1  0
 11  6  1  0
M  END
>  <Name>  (101) 
menaquinone

>  <URL>  (101) 
https://mibig.secondarymetabolites.org/repository/BGC0000913/

>  <smiles>  (101) 
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C

$$$$
violacein
     RDKit          2D

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  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
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 21 22  2  0
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  7 24  1  0
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 18 14  1  0
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M  END
>  <Name>  (102) 
violacein

>  <URL>  (102) 
https://mibig.secondarymetabolites.org/repository/BGC0000831/

>  <smiles>  (102) 
C1=CC=C2C(=C1)/C(=C\3/C=C(NC3=O)C4=CNC5=C4C=C(C=C5)O)/C(=O)N2

$$$$
nogalaviketone
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 15 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 19 22  2  0
 13 23  2  0
 12 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  8 29  2  0
  7  2  1  0
 27  6  1  0
 26  9  1  0
 24 18  1  0
M  END
>  <Name>  (103) 
nogalaviketone

>  <URL>  (103) 
https://mibig.secondarymetabolites.org/repository/BGC0000250/

>  <smiles>  (103) 
OC1=CC=CC2=C1C(C3=C(O)C(C(C[C@](C)(O)[C@@H]4C(OC)=O)=O)=C4C=C3C2=O)=O

$$$$
nogalonic acid
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 16 24  2  0
 15 25  2  0
 25 26  1  0
  4 27  2  0
  2 28  2  0
 25  5  1  0
 18 13  1  0
 22 17  1  0
M  END
>  <Name>  (104) 
nogalonic acid

>  <URL>  (104) 
https://mibig.secondarymetabolites.org/repository/BGC0000250/

>  <smiles>  (104) 
CC(CC(C1=C(CC(O)=O)C=C(C2=O)C(C(C3=C2C=CC=C3O)=O)=C1O)=O)=O

$$$$
nogalonic acid methyl ester
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 17 25  2  0
 16 26  2  0
 26 27  1  0
  4 28  2  0
  2 29  2  0
 26  5  1  0
 19 14  1  0
 23 18  1  0
M  END
>  <Name>  (105) 
nogalonic acid methyl ester

>  <URL>  (105) 
https://mibig.secondarymetabolites.org/repository/BGC0000250/

>  <smiles>  (105) 
CC(CC(C1=C(CC(OC)=O)C=C(C2=O)C(C(C3=C2C=CC=C3O)=O)=C1O)=O)=O

$$$$
nogalavinone
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 16 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 20 23  2  0
 12 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
  8 29  2  0
  7  2  1  0
 27  6  1  0
 26  9  1  0
 24 19  1  0
M  END
>  <Name>  (106) 
nogalavinone

>  <URL>  (106) 
https://mibig.secondarymetabolites.org/repository/BGC0000250/

>  <smiles>  (106) 
OC1=CC=CC2=C1C(C3=C(O)C([C@@H](O)C[C@](C)(O)[C@@H]4C(OC)=O)=C4C=C3C2=O)=O

$$$$
3',4'-demethoxynogalose-nogalamycinone
     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405  -12.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105  -13.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
  9 11  1  6
  9 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 14 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 18 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 22 25  2  0
  3 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 30 40  2  0
 29  2  1  0
 16  6  1  0
 26 21  1  0
 38 28  1  0
 37 31  1  0
M  END
>  <Name>  (107) 
3',4'-demethoxynogalose-nogalamycinone

>  <URL>  (107) 
https://mibig.secondarymetabolites.org/repository/BGC0000250/

>  <smiles>  (107) 
OC1=C([C@@H](O[C@H]2[C@H](O)[C@@](O)(C)[C@@H](O)[C@H](C)O2)C[C@@](O)(C)[C@@H]3C(OC)=O)C3=CC4=C1C(C5=C(O)C=CC=C5C4=O)=O

$$$$
3',4'-demethoxynogalose-1-hydroxynogalamycinone
     RDKit          2D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405  -12.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105  -13.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  6
 10 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  1
 19 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 23 26  2  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  2  0
 31 42  2  0
 30  2  1  0
 17  6  1  0
 27 22  1  0
 40 29  1  0
 39 32  1  0
M  END
>  <Name>  (108) 
3',4'-demethoxynogalose-1-hydroxynogalamycinone

>  <URL>  (108) 
https://mibig.secondarymetabolites.org/repository/BGC0000250/

>  <smiles>  (108) 
OC1=C([C@@H](O[C@H]2[C@H](OC)[C@@](O)(C)[C@@H](O)[C@H](C)O2)C[C@@](O)(C)[C@@H]3C(OC)=O)C3=CC4=C1C(C5=C(O)C=CC(O)=C5C4=O)=O

$$$$
nogalamycin F
     RDKit          2D

 51 56  0  0  0  0  0  0  0  0999 V2000
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405  -12.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105  -13.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  6
 10 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  1
 19 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 23 26  2  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 39 38  1  1
 39 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  6
 45 47  1  0
 37 48  2  0
 48 49  1  0
 49 50  2  0
 31 51  2  0
 30  2  1  0
 17  6  1  0
 27 22  1  0
 49 29  1  0
 48 32  1  0
 47 39  1  0
M  END
>  <Name>  (109) 
nogalamycin F

>  <URL>  (109) 
https://mibig.secondarymetabolites.org/repository/BGC0000250/

>  <smiles>  (109) 
OC1=C([C@@H](O[C@H]2[C@H](OC)[C@@](O)(C)[C@@H](O)[C@H](C)O2)C[C@@](O)(C)[C@@H]3C(OC)=O)C3=CC4=C1C(C5=C(O)C=CC(O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)C6)=C5C4=O)=O

$$$$
nogalamycin R
     RDKit          2D

 53 59  0  0  0  0  0  0  0  0999 V2000
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905  -13.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605  -14.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -7.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  6
  6  5  1  6
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  6
 10 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
  4 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  6
 19 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 23 26  2  0
  3 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  1
 46 47  1  0
 46 48  1  0
 45 49  1  0
 37 50  2  0
 50 51  1  0
 51 52  2  0
 31 53  2  0
 30  2  1  0
 17  6  1  0
 27 22  1  0
 51 29  1  0
 50 32  1  0
 41 36  1  0
 39 49  1  6
M  END
>  <Name>  (110) 
nogalamycin R

>  <URL>  (110) 
https://mibig.secondarymetabolites.org/repository/BGC0000250/

>  <smiles>  (110) 
OC1=C([C@@H](O[C@H]2[C@H](OC)[C@@](O)(C)[C@@H](O)[C@H](C)O2)C[C@@](O)(C)[C@@H]3C(OC)=O)C3=CC4=C1C(C5=C(O)C=C6C(O[C@@H]7O[C@@]6(C)[C@@H](O)[C@@H](N(C)C)C7)=C5C4=O)=O

$$$$
nogalamycin
     RDKit          2D

 56 62  0  0  0  0  0  0  0  0999 V2000
    5.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    7.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   12.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   10.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086   11.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 23 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 33 37  1  1
 32 38  1  6
 38 39  1  0
 38 40  1  0
 31 41  1  1
 30 42  1  6
 15 43  1  0
 12 44  1  6
 44 45  2  0
 44 46  1  0
 46 47  1  0
 11 48  1  1
 11 49  1  0
  5 50  1  0
 50 51  1  0
  4 52  1  0
  4 53  1  0
 53 54  1  0
  3 55  1  0
 55 56  1  0
  7  2  1  0
 14  9  1  0
 18 13  1  0
 27 16  1  0
 26 21  1  0
 35 22  1  0
 36 30  1  0
M  END
>  <Name>  (111) 
nogalamycin

>  <URL>  (111) 
https://mibig.secondarymetabolites.org/repository/BGC0000250/

>  <smiles>  (111) 
CC1C(C(C(C(O1)O[C@H]2C[C@]([C@@H](C3=C2C(=C4C(=C3)C(=O)C5=C6C(=CC(=C5C4=O)O)[C@@]7([C@@H]([C@H]([C@@H]([C@H](O6)O7)O)N(C)C)O)C)O)C(=O)OC)(C)O)OC)(C)OC)OC

$$$$
streptomycin
     RDKit          2D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.4240   -6.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -5.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -4.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -5.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -7.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -8.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -9.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -9.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -8.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470  -10.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798  -10.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814  -11.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -9.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618   -6.2030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290   -6.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -8.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -7.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 12 15  1  1
 11 16  1  6
 16 17  2  3
 17 18  1  0
 17 19  1  0
 10 20  1  1
  9 21  1  6
 21 22  2  3
 22 23  1  0
 22 24  1  0
  4 25  1  6
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  6
 32 33  1  0
 29 34  1  1
 28 35  1  6
 27 36  1  1
 36 37  1  0
  3 38  1  0
 38 39  2  0
  3 40  1  6
  6  2  1  0
 13  8  1  0
 31 26  1  0
M  END
>  <Name>  (112) 
streptomycin

>  <URL>  (112) 
https://mibig.secondarymetabolites.org/repository/BGC0000717/

>  <smiles>  (112) 
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O

$$$$
sodorifen
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.6443   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1443    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8943    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
  8 13  1  1
  7 14  1  0
  6 15  1  1
  5 16  1  1
  8  2  1  0
 10  6  1  0
M  END
>  <Name>  (113) 
sodorifen

>  <URL>  (113) 
https://mibig.secondarymetabolites.org/repository/BGC0001361/

>  <smiles>  (113) 
C[C@@H]1C(=C)[C@@H]([C@@]2(C([C@]1(C(=C2C)C)C)C)C)C

$$$$
cephalosporin C
     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373   -3.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -0.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    2.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850    1.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4733    2.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9222    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3104    4.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7593    5.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8199    4.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1475    6.5985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2497    5.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  6
  9 24  1  1
 24 25  1  0
  7 26  1  0
 26 27  2  0
 26 28  1  0
 25  6  1  0
 11  8  1  0
M  END
>  <Name>  (114) 
cephalosporin C

>  <URL>  (114) 
https://mibig.secondarymetabolites.org/repository/BGC0000317/

>  <smiles>  (114) 
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O

$$$$
desferrioxamine E
     RDKit          2D

 42 42  0  0  0  0  0  0  0  0999 V2000
    7.8901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376    4.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    5.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    6.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    6.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    7.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    9.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    7.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    7.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    5.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    4.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130    3.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5705    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0097    2.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5705   -2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0097   -2.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130   -3.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020   -4.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669   -5.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -7.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -7.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -9.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -7.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -6.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -5.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959   -6.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -4.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249   -2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994   -5.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3462   -4.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    9.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 24 41  1  0
 11 42  1  0
 39  1  1  0
M  END
>  <Name>  (115) 
desferrioxamine E

>  <URL>  (115) 
https://mibig.secondarymetabolites.org/repository/BGC0001478/

>  <smiles>  (115) 
C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O

$$$$
lolitriol
     RDKit          2D

 45 53  0  0  0  0  0  0  0  0999 V2000
    0.7327   -4.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769   -5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -5.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788   -4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -6.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -7.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -6.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815   -9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -7.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8787   -6.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777   -7.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777   -9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8787   -9.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8787  -11.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6043   -9.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860   -8.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6043   -7.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9033   -6.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -5.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942  -10.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9033  -10.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -4.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   -0.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0311   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801    2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 23 22  1  1
 23 24  1  0
 24 25  1  6
 25 26  2  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 27 32  1  0
 27 33  1  0
 11 34  1  1
  7 35  1  1
  6 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  6
 41 42  1  0
 41 43  1  0
 41 44  1  0
 38 45  1  1
  7  2  1  0
 11  2  1  0
 40  5  1  0
  6 37  1  1
 14 10  1  0
 17 12  1  0
 21 15  1  0
 25 20  1  0
 29 23  1  0
M  END
>  <Name>  (116) 
lolitriol

>  <URL>  (116) 
https://mibig.secondarymetabolites.org/repository/BGC0001282/

>  <smiles>  (116) 
C[C@]12CC[C@H]3[C@@]4([C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(N6)C=CC8=C7C[C@@H]9[C@@H](C8=O)C(OC9(C)C)(C)C)C)O)[C@H](O4)[C@@H]([C@H](O3)C(C)(C)O)O

$$$$
Sevadicin
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.1950  -10.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -8.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -7.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -9.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -6.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -7.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -8.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -6.7404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -9.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -8.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -7.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2132   -6.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3279   -7.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0161   -9.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895   -9.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 19 21  2  0
  6 22  2  0
  2 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 14 10  1  0
 18 13  1  0
 31 26  1  0
M  END
>  <Name>  (117) 
Sevadicin

>  <URL>  (117) 
https://mibig.secondarymetabolites.org/repository/BGC0000426/

>  <smiles>  (117) 
O=C(NC(C)C(NC(CC1=CNC2=C1C=CC=C2)C(O)=O)=O)C(N)CC3=CC=CC=C3

$$$$
Urdamycin A
     RDKit          2D

 60 67  0  0  0  0  0  0  0  0999 V2000
    6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  4  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  6
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  6
 45 47  1  0
 37 48  1  0
 48 49  1  1
 48 50  1  0
 32 51  1  0
 51 52  1  1
 51 53  1  0
 53 54  1  6
 53 55  1  0
 29 56  1  0
 56 57  1  0
 56 58  2  0
 58 59  1  0
 59 60  2  0
  7  2  1  0
 18 10  1  0
 59 22  1  0
 23 10  1  0
 58 26  1  0
 55 30  1  0
 50 34  1  0
 47 39  1  0
M  END
>  <Name>  (118) 
Urdamycin A

>  <URL>  (118) 
https://mibig.secondarymetabolites.org/repository/BGC0000276/

>  <smiles>  (118) 
C[C@@H]1O[C@H](CC[C@@H]1O)O[C@]12C(=O)C[C@](C)(O)C[C@@]1(O)C=CC1=C2C(=O)c2ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c2C1=O

$$$$
chaetoglobosins
     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -1.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -4.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -4.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -5.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -4.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313   -3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5219   -4.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982   -3.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766    0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8196   -6.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -7.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884    2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    4.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    5.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    7.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    8.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    7.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    5.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    5.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  9  7  1  6
  9 10  1  0
 10 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  1
 16 25  1  0
 14 26  1  6
 10 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  6
  5 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 28  3  1  0
  9  4  1  0
 22  9  1  0
 27 29  1  1
 41 33  1  0
 41 36  1  0
M  END
>  <Name>  (119) 
chaetoglobosins

>  <URL>  (119) 
https://mibig.secondarymetabolites.org/repository/BGC0001182/

>  <smiles>  (119) 
CC[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C/C[C@@H](/C=C(\\[C@H](C(=O)/C=C/C3=O)O)/C)C)[C@H]4[C@@]1(O4)C)[C@@H](C)C5=CNC6=CC=CC=C65

$$$$
Phenalinolactone A
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (120) 
Phenalinolactone A

>  <URL>  (120) 
https://mibig.secondarymetabolites.org/repository/BGC0000654/

>  <smiles>  (120) 


$$$$
FR900098
     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5442    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0442   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  4 12  1  0
M  END
>  <Name>  (121) 
FR900098

>  <URL>  (121) 
https://mibig.secondarymetabolites.org/repository/BGC0000904/

>  <smiles>  (121) 
CC(=O)N(CCCP(=O)(O)O)O

$$$$
solanapyrone
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  1  0
 11  2  1  0
 10  5  1  0
 18 12  1  0
M  END
>  <Name>  (122) 
solanapyrone

>  <URL>  (122) 
https://mibig.secondarymetabolites.org/repository/BGC0000146/

>  <smiles>  (122) 
C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C3=CC(=C(C(=O)O3)C=O)OC

$$$$
coelimycin P1
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.4598   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -5.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -5.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -1.3858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465    2.4465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583    3.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    4.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  6 20  1  0
  9 14  1  0
M  END
>  <Name>  (123) 
coelimycin P1

>  <URL>  (123) 
https://mibig.secondarymetabolites.org/repository/BGC0000038/

>  <smiles>  (123) 
C/C=C/C(=O)/C/1=C/C(=C\2/C=CCCN2)/SC[CH](C(=O)O1)NC(=O)C

$$$$
fumiquinazoline A
     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271   -4.1869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9271   -4.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3906   -5.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8172   -6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1771   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135   -7.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635   -9.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135  -10.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135  -10.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -9.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -7.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8087   -2.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797   -7.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 22 32  1  6
 19 33  1  1
 17  2  1  0
 13  3  1  0
 10  5  1  0
 31 19  1  0
 25 20  1  0
 31 26  1  0
M  END
>  <Name>  (124) 
fumiquinazoline A

>  <URL>  (124) 
https://mibig.secondarymetabolites.org/repository/BGC0000355/

>  <smiles>  (124) 
C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@]4([C@H]5N[C@H](C(=O)N5C6=CC=CC=C64)C)O

$$$$
fumiquinazoline C
     RDKit          2D

 33 39  0  0  0  0  0  0  0  0999 V2000
   -2.8452   -6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -3.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -5.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -1.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441   -1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569   -2.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1069   -4.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -4.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -3.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -4.0414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -2.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -3.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -2.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1349   -0.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -1.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310    0.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -2.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 14 27  1  6
  8 28  1  6
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  7  2  1  0
 33  5  1  0
 15  8  1  0
 26 10  1  0
 26 16  1  0
 23 18  1  0
 33 28  1  0
M  END
>  <Name>  (125) 
fumiquinazoline C

>  <URL>  (125) 
https://mibig.secondarymetabolites.org/repository/BGC0000355/

>  <smiles>  (125) 
C[C@H]1C(=O)N2[C@H](N1)[C@]3(C[C@@H]4C(=O)N[C@](O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72

$$$$
fumiquinazoline D
     RDKit          2D

 33 39  0  0  0  0  0  0  0  0999 V2000
    4.4837   -6.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -7.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -8.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732   -9.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -8.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -7.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -6.4578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8107   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107   -6.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -7.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -9.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461  -11.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671  -12.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511  -11.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -9.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -8.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4393   -6.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -7.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -6.2568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -4.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  1  6
 20 30  1  0
 30 31  2  0
 30 32  1  0
  8 33  1  1
  7  2  1  0
 28  5  1  0
 22  6  1  0
 32  8  1  0
 19  9  1  0
 16 11  1  0
 28 23  1  0
M  END
>  <Name>  (126) 
fumiquinazoline D

>  <URL>  (126) 
https://mibig.secondarymetabolites.org/repository/BGC0000355/

>  <smiles>  (126) 
C[C@H]1C(=O)N2[C@@H]3N1[C@]4(C5=NC6=CC=CC=C6C(=O)N5[C@H](C[C@@]3(C7=CC=CC=C72)O)C(=O)N4)C

$$$$
Chlorizidine A
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0159   -3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076   -3.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7443   -6.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -7.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -8.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3683   -7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8355   -8.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5855   -6.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0773   -6.7342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5818   -5.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937   -4.3090    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2115   -6.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -4.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607   -5.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -3.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 14 25  2  0
 25 26  1  0
  8 27  2  0
  7  2  1  0
 10  6  1  0
 25  9  1  0
 24 15  1  0
 24 18  1  0
M  END
>  <Name>  (127) 
Chlorizidine A

>  <URL>  (127) 
https://mibig.secondarymetabolites.org/repository/BGC0001172/

>  <smiles>  (127) 
ClC1=C(Cl)C=C2N1C(C3=C2C=C(O)C([C@]4([H])CCC5=CC(Cl)=C(Cl)N54)=C3O)=O

$$$$
Myxovirescin A
     RDKit          2D

 44 44  0  0  0  0  0  0  0  0999 V2000
    6.6986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572   -7.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122   -8.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -7.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530   -7.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7039   -8.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3866   -3.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9930    1.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    7.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    6.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9930   -1.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930   -1.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 20 43  1  1
  2 44  2  0
 42  1  1  0
M  END
>  <Name>  (128) 
Myxovirescin A

>  <URL>  (128) 
https://mibig.secondarymetabolites.org/repository/BGC0001025/

>  <smiles>  (128) 
C1C(CCC[C@@H](CC)C=CC=C(COC)CC[C@@H](O)[C@H](C[C@H](O)CNC(=O)[C@H](CCC)OC(=O)[C@@H](C)C[C@H](C)CCC1)O)=O

$$$$
Onnamide A
     RDKit          2D

 56 58  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0
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  5  9  1  0
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 31 32  2  0
 31 33  1  0
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 17 47  1  0
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 51 52  1  0
  9 53  1  1
  5 54  1  1
 54 55  1  0
  3 56  1  6
  7  2  1  0
 52 13  1  0
 14 19  1  6
M  END
>  <Name>  (129) 
Onnamide A

>  <URL>  (129) 
https://mibig.secondarymetabolites.org/repository/BGC0001105/

>  <smiles>  (129) 
C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@@H]2[C@@H]3[C@@H]([C@H](C([C@H](O3)C[C@@H](CCC/C=C/C=C/C=C/C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O)(C)C)OC)OCO2)O)OC)C

$$$$
Fabclavine Ia
     RDKit          2D

 96 98  0  0  0  0  0  0  0  0999 V2000
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    0.6742   12.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578   14.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   16.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   14.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    8.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    6.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    7.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747    5.4182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  1
 49 51  1  0
 51 52  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  6
 63 64  1  0
 64 65  1  0
 64 66  2  0
 62 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  6
 71 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  1
 75 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 74 82  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 85 86  1  0
 86 87  1  6
 86 88  1  0
 88 89  2  0
 88 90  1  0
 70 91  1  0
 91 92  1  0
 92 93  2  0
 92 94  1  0
 94 95  1  0
 95 96  1  0
 81 76  1  0
 95 58  1  0
 55 51  1  0
M  END
>  <Name>  (130) 
Fabclavine Ia

>  <URL>  (130) 
https://mibig.secondarymetabolites.org/repository/BGC0001130/

>  <smiles>  (130) 
CC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCC[C@@H](O)CCNC(=O)C[C@@H](O)C[C@@H](O)[C@@H]3CCCN3C(=O)C2NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)C(=O)O)CC(=O)NC2C

$$$$
mithramycin
     RDKit          2D

 76 83  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   16.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   14.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 13 16  1  1
 11 17  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 32 36  1  1
 29 37  1  6
 37 38  1  0
 26 39  1  1
 40 39  1  6
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  6
 43 47  1  1
 42 48  1  6
 49 48  1  6
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  6
 52 56  1  6
 51 57  1  6
 58 57  1  6
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  6
 61 65  1  1
 60 66  1  6
 60 67  1  0
 23 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 70 73  1  0
 68 74  1  0
  4 75  1  6
  3 76  1  1
  7  2  1  0
 14  9  1  0
 71 18  1  0
 69 20  1  0
 28 22  1  0
 45 40  1  0
 54 49  1  0
 63 58  1  0
M  END
>  <Name>  (131) 
mithramycin

>  <URL>  (131) 
https://mibig.secondarymetabolites.org/repository/BGC0000247/

>  <smiles>  (131) 
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O

$$$$
biotin
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135   -2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2567   -3.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838   -1.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    4.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  3 13  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
  5  1  1  0
 16  2  1  0
M  END
>  <Name>  (132) 
biotin

>  <URL>  (132) 
https://mibig.secondarymetabolites.org/repository/BGC0001238/

>  <smiles>  (132) 
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2

$$$$
acinetobactin 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.8478   -6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -6.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -3.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   -4.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713   -3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8417   -4.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1407   -3.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2554   -4.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6453   -5.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1535   -5.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
  5 14  1  0
  3 15  1  1
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 17 25  1  0
 14  2  1  0
  6 11  1  0
 24 20  1  0
M  END
>  <Name>  (133) 
acinetobactin 

>  <URL>  (133) 
https://mibig.secondarymetabolites.org/repository/BGC0000294/

>  <smiles>  (133) 
C[C@@H]1[C@@H](N/C(=C/2\C=CC=C(C2=O)O)/O1)C(=O)N(CCC3=CN=CN3)O

$$$$
Squalestatin S1
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (134) 
Squalestatin S1

>  <URL>  (134) 
https://mibig.secondarymetabolites.org/repository/BGC0001339/

>  <smiles>  (134) 


$$$$
tobramycin
     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  5  8  1  1
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 12 17  1  6
 11 18  1  1
 10 19  1  6
  4 20  1  6
  3 21  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  1
 28 29  1  0
 25 30  1  6
 23 31  1  6
  2 32  1  6
  6  1  1  0
 14  9  1  0
 27 22  1  0
M  END
>  <Name>  (135) 
tobramycin

>  <URL>  (135) 
https://mibig.secondarymetabolites.org/repository/BGC0000720/

>  <smiles>  (135) 
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N

$$$$
aflatoxin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.9679    7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    7.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    6.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    8.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    3.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 15  4  1  0
 11  5  1  0
 23 16  1  0
 21 17  1  0
M  END
>  <Name>  (136) 
aflatoxin

>  <URL>  (136) 
https://mibig.secondarymetabolites.org/repository/BGC0000006/

>  <smiles>  (136) 
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1

$$$$
prejadomycin
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  6
 13 19  1  0
 19 20  1  1
 20 21  2  0
 11 22  2  0
 10 23  1  0
 23 24  2  0
  7  2  1  0
 24  6  1  0
 20 17  1  0
 23 19  1  0
M  END
>  <Name>  (137) 
prejadomycin

>  <URL>  (137) 
https://mibig.secondarymetabolites.org/repository/BGC0000262/

>  <smiles>  (137) 
OC1=CC=CC2=C1C(O)=C(C(C[C@@](CC(C)=C3)(O)[C@]4([H])C3=O)=O)C4=C2

$$$$
rabelomycin
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -8.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -9.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 15  3  1  0
 24  4  1  0
 12  5  1  0
 23 17  1  0
M  END
>  <Name>  (138) 
rabelomycin

>  <URL>  (138) 
https://mibig.secondarymetabolites.org/repository/BGC0000262/

>  <smiles>  (138) 
O=C(C1=C2C3=C(C[C@@](C)(O)CC3=O)C=C1O)C4=C(O)C=CC=C4C2=O

$$$$
gaudimycin C
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  8 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  2  0
 25  2  1  0
 14  3  1  0
 16 13  1  0
 25 19  1  0
M  END
>  <Name>  (139) 
gaudimycin C

>  <URL>  (139) 
https://mibig.secondarymetabolites.org/repository/BGC0000262/

>  <smiles>  (139) 
O=C1C2=C([C@@H](O)C[C@](O)(CC(C)=C3)[C@]2(O)C3=O)C(C4=C(O)C=CC=C41)=O

$$$$
gaudimycin D
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -9.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990  -10.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -9.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8971  -10.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1962   -9.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8971  -11.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1962  -12.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981  -12.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990  -11.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -6.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -5.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -4.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -6.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
  9 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
  7 24  2  0
 24 25  1  0
  4 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  2  0
 33  2  1  0
 24  3  1  0
 19 12  1  0
 33 27  1  0
M  END
>  <Name>  (140) 
gaudimycin D

>  <URL>  (140) 
https://mibig.secondarymetabolites.org/repository/BGC0000262/

>  <smiles>  (140) 
O=C1C2=C(C=CC(C[C@](C)(O[C@@H]3O[C@H](C)[C@@H](N)CC3)CC(O)=O)=C2O)C(C4=C(O)C=CC=C41)=O

$$$$
UWM6
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -8.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -9.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 11 14  1  0
  9 15  1  1
  9 16  1  0
 16 17  1  6
 17 18  2  0
  7 19  2  0
  6 20  1  0
 20 21  2  0
  3 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 17 14  1  0
 20 16  1  0
 22 21  1  0
M  END
>  <Name>  (141) 
UWM6

>  <URL>  (141) 
https://mibig.secondarymetabolites.org/repository/BGC0000262/

>  <smiles>  (141) 
OC1=C(C(O)=C(C(C[C@@](C[C@@](C)(O)C2)(O)[C@]3([H])C2=O)=O)C3=C4)C4=CC=C1

$$$$
gaudimycin A
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  1
  8 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
  4 21  2  0
  3 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25  2  1  0
 16 12  1  0
 18 14  1  0
 22 19  1  0
M  END
>  <Name>  (142) 
gaudimycin A

>  <URL>  (142) 
https://mibig.secondarymetabolites.org/repository/BGC0000262/

>  <smiles>  (142) 
OC1=C(C(C(CC[C@@](CC(C)=C2)(O)[C@]3(O)C2=O)=C3C4=O)=O)C4=CC=C1

$$$$
nanchangmycin
     RDKit          2D

 61 66  0  0  0  0  0  0  0  0999 V2000
   -1.6131    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -2.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687   -6.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6822   -6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -6.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -4.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105   -5.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371   -5.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7489   -6.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6342   -7.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -7.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9461   -9.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8314  -10.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3727   -9.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6845  -11.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5698  -12.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1111  -11.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4230  -13.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2258  -10.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6524  -11.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9140   -9.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0287   -8.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7168   -6.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4553   -8.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7671  -10.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5700   -7.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1755   -7.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518   -4.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650   -4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5703   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838   -1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6270   -3.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2567   -3.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432   -2.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0999   -5.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8406   -3.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2109   -3.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    1.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121    5.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1975    5.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130    3.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    6.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 21 20  1  6
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  2  0
 40 42  1  0
 25 43  1  6
 24 44  1  1
 18 45  1  1
 14 46  1  6
 47 46  1  1
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  1
 50 54  1  1
 54 55  1  0
 13 56  1  1
 10 57  1  6
  5 58  1  0
 58 59  1  0
  5 60  1  1
  4 61  1  1
  7  2  1  0
 12  8  1  0
 17 11  1  0
 22 18  1  0
 27 21  1  0
 52 47  1  0
M  END
>  <Name>  (143) 
nanchangmycin

>  <URL>  (143) 
https://mibig.secondarymetabolites.org/repository/BGC0000105/

>  <smiles>  (143) 
C[C@H]1C[C@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@@]3(O2)[C@@H]([C@H](C[C@@H](O3)[C@@]4(CC[C@@]5(O4)C[C@@H]([C@H]([C@H](O5)[C@@H](C)/C=C(\C)/C(=O)[C@H](C)C[C@H](C)C(=O)O)C)O)C)O[C@@H]6CC[C@@H]([C@@H](O6)C)OC)C)C)(CO)O)C

$$$$
patellin 2 
     RDKit          2D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.8934    6.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    5.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (144) 
patellin 2 

>  <URL>  (144) 
https://mibig.secondarymetabolites.org/repository/BGC0000477/

>  <smiles>  (144) 
CC(C)C[C@H]1C2=N[C@H](CS2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)C(C)OC(C)(C)C=C)C(C)C)C(C)OC(C)(C)C=C

$$$$
patellin 3
     RDKit          2D

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M  END
>  <Name>  (145) 
patellin 3

>  <URL>  (145) 
https://mibig.secondarymetabolites.org/repository/BGC0000477/

>  <smiles>  (145) 
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C4=N[C@@H](CS4)C(=O)N1)CC(C)C)C(C)OC(C)(C)C=C)C(C)C)CC(C)C)OC(C)(C)C=C

$$$$
fumonisin
     RDKit          2D

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 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 18 25  1  0
 13 26  1  0
  8 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 31 36  1  0
 36 37  2  0
 36 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 43 48  1  0
 48 49  2  0
 48 50  1  0
M  END
>  <Name>  (146) 
fumonisin

>  <URL>  (146) 
https://mibig.secondarymetabolites.org/repository/BGC0000063/

>  <smiles>  (146) 
CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O

$$$$
pentalenolactone
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -2.7968   -3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502    1.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915    2.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
  9  2  1  0
  7  3  1  0
  6 17  1  6
 13 11  1  0
M  END
>  <Name>  (147) 
pentalenolactone

>  <URL>  (147) 
https://mibig.secondarymetabolites.org/repository/BGC0000653/

>  <smiles>  (147) 
C[C@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]4(CO4)C(=O)OC3)C(=O)O

$$$$
heronamide A
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
   -1.2691  -17.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299  -16.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299  -14.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290  -14.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290  -12.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280  -11.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280  -10.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -9.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -8.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -7.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -7.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -7.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -8.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587   -4.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 20 19  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  2  0
 27 28  1  0
 28 29  2  0
 26 30  1  0
 24 31  1  1
 23 32  1  1
 18 33  1  0
 11 34  1  1
 13  9  1  0
 17 12  1  0
 16 29  1  6
 25 20  1  0
M  END
>  <Name>  (148) 
heronamide A

>  <URL>  (148) 
https://mibig.secondarymetabolites.org/repository/BGC0001349/

>  <smiles>  (148) 
CCC/C=C/C=C/C[C@@H]1C[C@@H](C2N1C(=O)[C@H]/3[C@H]2/C(=C/[C@@H]4C=C[C@@H]([C@@H]([C@H]4/C(=C\C=C3)/C)O)O)/C)O

$$$$
heronamide B
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8481   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8481   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0981   -4.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 16 15  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  2  0
 23 24  1  0
 24 25  2  0
 26 25  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 22 30  1  0
 20 31  1  6
 19 32  1  6
 14 33  1  0
 29  9  1  0
 26 11  1  0
 21 16  1  0
M  END
>  <Name>  (149) 
heronamide B

>  <URL>  (149) 
https://mibig.secondarymetabolites.org/repository/BGC0001349/

>  <smiles>  (149) 
CCC/C=C/C=C/C[C@@H]1C[C@@H]2/C=C/C(=C\[C@@H]3C=C[C@@H]([C@@H]([C@H]3/C(=C/C=C/[C@H]2C(=O)N1)/C)O)O)/C

$$$$
heronamide C
     RDKit          2D

 33 33  0  0  0  0  0  0  0  0999 V2000
   13.7943   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0443   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5443   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2943   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5443   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815   -4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787   -2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    3.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    1.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    1.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 22 30  1  0
 20 31  1  6
 19 32  1  6
 14 33  1  0
 29  9  1  0
M  END
>  <Name>  (150) 
heronamide C

>  <URL>  (150) 
https://mibig.secondarymetabolites.org/repository/BGC0001349/

>  <smiles>  (150) 
CCC/C=C\C=C/C[C@H]1C/C=C\C=C(\C=C\C=C\[C@@H]([C@@H](/C=C(/C=C/C=C\C(=O)N1)\C)O)O)/C

$$$$
heronamide D
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0299  -14.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290  -14.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3290  -12.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280  -11.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280  -10.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -9.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -8.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -7.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -7.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -7.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -8.5557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587   -4.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 22 29  1  6
 21 30  1  6
 16 31  1  0
  9 32  1  1
 11  7  1  0
 15 10  1  0
 14 27  1  0
 23 18  1  0
M  END
>  <Name>  (151) 
heronamide D

>  <URL>  (151) 
https://mibig.secondarymetabolites.org/repository/BGC0001349/

>  <smiles>  (151) 
C/C=C/C=C/CC1C[C@@H](C2N1C(=O)C/3C2/C(=C/C4C=C[C@H]([C@H](C4/C(=C\C=C3)/C)O)O)/C)O

$$$$
heronamide E
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8481   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8481   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0981   -4.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  2  0
 24 23  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 20 28  1  0
 18 29  1  1
 17 30  1  1
 12 31  1  0
 27  7  1  0
 24  9  1  0
 19 14  1  0
M  END
>  <Name>  (152) 
heronamide E

>  <URL>  (152) 
https://mibig.secondarymetabolites.org/repository/BGC0001349/

>  <smiles>  (152) 
C/C=C/C=C/C[C@@H]1C[C@@H]2/C=C/C(=C/[C@H]3C=C[C@H]([C@H]([C@@H]3/C(=C/C=C/[C@H]2C(=O)N1)/C)O)O)/C

$$$$
heronamide F
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8481   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8481   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7970   -0.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0981   -4.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108   -6.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  2  0
 21 22  1  0
 22 23  2  0
 24 23  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 20 28  1  0
 18 29  1  1
 17 30  1  1
 12 31  1  0
 27  7  1  0
 24  9  1  0
 19 14  1  0
M  END
>  <Name>  (153) 
heronamide F

>  <URL>  (153) 
https://mibig.secondarymetabolites.org/repository/BGC0001349/

>  <smiles>  (153) 
C/C=C/C=C/C[C@@H]1C[C@@H]2/C=C/C(=C/[C@H]3C=C[C@H]([C@H]([C@@H]3/C(=C/C=C/[C@H]2C(=O)N1)/C)O)O)/C

$$$$
capsular polysaccharide
     RDKit          2D

 68 73  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0538    8.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
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  5 65  1  0
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  3 67  1  0
  1 68  1  0
  7  2  1  0
 14  9  1  0
 21 16  1  0
 31 26  1  0
 45 40  1  0
 55 50  1  0
M  END
>  <Name>  (154) 
capsular polysaccharide

>  <URL>  (154) 
https://mibig.secondarymetabolites.org/repository/BGC0000733/

>  <smiles>  (154) 
C(C1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(OC(C(C5O)O)OCC6C(C(C(C(O6)O)O)O)O)CO)CO)O)O)O)O)O

$$$$
halstoctacosanolide
     RDKit          2D

 60 61  0  0  0  0  0  0  0  0999 V2000
  -10.8422  -24.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422  -24.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5922  -23.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922  -23.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422  -24.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422  -21.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0922  -17.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422  -16.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922  -15.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5922  -12.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422  -11.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622  -11.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817  -12.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865  -12.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637  -11.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041  -10.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -9.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -8.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -5.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -4.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806    0.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985   -0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1663   -1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9554   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3727   -4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8533   -4.7378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4331   -6.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1331   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900   -9.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7578  -10.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5414  -10.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3354   -2.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4046   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5416    1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865  -13.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421  -13.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5922  -17.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422  -19.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8422  -21.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3422  -21.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 44 48  1  0
 40 49  1  0
 39 50  1  0
 37 51  1  0
 33 52  1  0
 32 53  1  0
 25 54  1  0
 19 55  1  0
 18 56  1  0
  9 57  1  0
  8 58  1  0
  6 59  1  0
  3 60  1  0
 47 16  1  0
 34 29  1  0
M  END
>  <Name>  (155) 
halstoctacosanolide

>  <URL>  (155) 
https://mibig.secondarymetabolites.org/repository/BGC0000073/

>  <smiles>  (155) 
CCC(C(C)C(CC(C(/C=C(\C)/CC(C)C1CC(C(/C=C/C=C/CC(C(=O)CC2CCC(C(O2)(C/C=C(\C=C(\C(C(=O)/C=C(/C(=O)O1)\C)O)/C)/C)O)C)C)C)O)O)O)O)O

$$$$
cladoniamide A
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
   -6.4496   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142  -10.8570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 17 20  1  6
  9 21  1  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 27 30  1  0
  5 31  1  6
 18  2  1  0
 17  5  1  0
 25  6  1  0
 16  8  1  0
 15 10  1  0
 29 24  1  0
M  END
>  <Name>  (156) 
cladoniamide A

>  <URL>  (156) 
https://mibig.secondarymetabolites.org/repository/BGC0001334/

>  <smiles>  (156) 
CN1C(=O)[C@@]2(C3=C(C4=C(C5=CC=CC=C5N4[C@@]2(C1=O)O)OC)NC6=C3C=C(C=C6)Cl)O

$$$$
cladoniamide B
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.4496   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142  -10.8570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 13 16  1  1
 11 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  9 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
  5 32  1  1
 14  2  1  0
 13  5  1  0
 26  6  1  0
 12  8  1  0
 20 10  1  0
 30 25  1  0
M  END
>  <Name>  (157) 
cladoniamide B

>  <URL>  (157) 
https://mibig.secondarymetabolites.org/repository/BGC0001334/

>  <smiles>  (157) 
CN1C(=O)[C@@]2(C3=C(C4=C(C5=C(N4[C@@]2(C1=O)O)C=CC(=C5)Cl)OC)NC6=C3C=C(C=C6)Cl)O

$$$$
cladoniamide C
     RDKit          2D

 30 35  0  0  0  0  0  0  0  0999 V2000
   -6.4496   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 17 20  1  6
  9 21  1  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
  5 30  1  6
 18  2  1  0
 17  5  1  0
 29  6  1  0
 16  8  1  0
 15 10  1  0
 29 24  1  0
M  END
>  <Name>  (158) 
cladoniamide C

>  <URL>  (158) 
https://mibig.secondarymetabolites.org/repository/BGC0001334/

>  <smiles>  (158) 
CN1C(=O)[C@@]2(C3=C(C4=C(C5=CC=CC=C5N4[C@@]2(C1=O)O)OC)NC6=CC=CC=C63)O

$$$$
cladoniamide D
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.7515   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -1.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8677   -0.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -5.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142  -10.8570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0802   -3.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 11 19  1  0
 19 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
  5 29  1  6
 18  5  1  0
 23  8  1  0
 18 10  1  0
 17 12  1  0
 27 22  1  0
M  END
>  <Name>  (159) 
cladoniamide D

>  <URL>  (159) 
https://mibig.secondarymetabolites.org/repository/BGC0001334/

>  <smiles>  (159) 
CNC(=O)[C@@]1(C(=O)C2=C(C3=C(C4=CC=CC=C4N31)OC)NC5=C2C=C(C=C5)Cl)O

$$$$
cladoniamide E
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.7515   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -1.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467   -1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8677   -0.8383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -5.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142  -10.8570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -3.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 11 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 26 29  1  0
  5 30  1  1
 14  5  1  0
 24  8  1  0
 14 10  1  0
 18 12  1  0
 28 23  1  0
M  END
>  <Name>  (160) 
cladoniamide E

>  <URL>  (160) 
https://mibig.secondarymetabolites.org/repository/BGC0001334/

>  <smiles>  (160) 
CNC(=O)[C@@]1(C(=O)C2=C(C3=C(C4=C(N31)C=CC(=C4)Cl)OC)NC5=C2C=C(C=C5)Cl)O

$$$$
cladoniamide F
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -6.7034   -5.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -5.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1825   -4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7201   -3.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808   -2.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142  -10.8570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -6.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
  5 29  1  6
 17  5  1  0
 23  6  1  0
 16  8  1  0
 15 10  1  0
 27 22  1  0
M  END
>  <Name>  (161) 
cladoniamide F

>  <URL>  (161) 
https://mibig.secondarymetabolites.org/repository/BGC0001334/

>  <smiles>  (161) 
CNC(=O)[C@@]1(C2=C(C3=C(C4=CC=CC=C4N3C1=O)OC)NC5=C2C=C(C=C5)Cl)O

$$$$
cladoniamide G
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.7034   -5.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -5.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7201   -3.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -2.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142  -10.8570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -6.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  9 20  1  0
 20 21  1  0
  7 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 26 29  1  0
  5 30  1  1
 13  5  1  0
 24  6  1  0
 12  8  1  0
 18 10  1  0
 28 23  1  0
M  END
>  <Name>  (162) 
cladoniamide G

>  <URL>  (162) 
https://mibig.secondarymetabolites.org/repository/BGC0001334/

>  <smiles>  (162) 
CNC(=O)[C@@]1(C2=C(C3=C(C4=C(N3C1=O)C=CC(=C4)Cl)OC)NC5=C2C=C(C=C5)Cl)O

$$$$
xanthan
     RDKit          2D

120124  0  0  0  0  0  0  0  0999 V2000
  -46.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -45.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -44.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -43.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -43.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -41.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -39.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -37.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -16.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 57 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 61 64  1  0
 65 64  1  6
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  1
 71 72  1  0
 68 73  1  6
 74 73  1  1
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  1  1
 80 81  1  0
 77 82  1  6
 76 83  1  1
 84 83  1  6
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 88 90  1  1
 90 91  1  0
 87 92  1  6
 86 93  1  1
 85 94  1  1
 95 94  1  1
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
 99101  1  1
101102  2  0
101103  1  0
 98104  1  6
105104  1  6
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
109111  1  6
111112  1  0
108113  1  1
107114  1  6
106115  1  6
 97116  1  1
 96117  1  6
 75118  1  6
 67119  1  1
 66120  1  6
 70 65  1  0
 79 74  1  0
 89 84  1  0
100 95  1  0
110105  1  0
M  CHG  3  59  -1  63  -1 103  -1
M  END
>  <Name>  (163) 
xanthan

>  <URL>  (163) 
https://mibig.secondarymetabolites.org/repository/BGC0000800/

>  <smiles>  (163) 
C/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O

$$$$
isopropylstilbene
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  5 19  1  0
  9  4  1  0
 18 13  1  0
M  END
>  <Name>  (164) 
isopropylstilbene

>  <URL>  (164) 
https://mibig.secondarymetabolites.org/repository/BGC0001180/

>  <smiles>  (164) 
CC(C)C1=C(C=C(C=C1O)/C=C/C2=CC=CC=C2)O

$$$$
2,5-dialkylresorcinols
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  2  0
 17  7  1  0
M  END
>  <Name>  (165) 
2,5-dialkylresorcinols

>  <URL>  (165) 
https://mibig.secondarymetabolites.org/repository/BGC0001180/

>  <smiles>  (165) 
CC(C)CCCC1=CC(O)=C(C(C)C)C(O)=C1

$$$$
rubromycin
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
   -5.4912    4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -6.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447   -8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -7.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -8.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627  -10.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045  -10.5759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -9.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -9.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664  -11.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029  -12.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336  -11.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2373  -12.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -7.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -4.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    7.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    8.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 22 35  1  0
 21 36  1  0
  6 37  1  0
  5 38  1  0
 38 39  1  0
  8  3  1  0
 13  7  1  0
 17 11  1  0
 25 20  1  0
 29 23  1  0
M  END
>  <Name>  (166) 
rubromycin

>  <URL>  (166) 
https://mibig.secondarymetabolites.org/repository/BGC0000266/

>  <smiles>  (166) 
COC1=CC(=C(C2=C1C(=O)C3=C(C2=O)OC(=C3)CCC4=C(C(=C5C(=C4)C=C(OC5=O)C(=O)OC)O)O)O)OC

$$$$
tetracenomycin C
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 13 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 10 22  1  0
 22 23  1  0
  7 24  1  0
 24 25  1  0
 25 26  2  0
  6 27  2  0
  5 28  1  1
  5 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 29 34  2  0
 31  2  1  0
 25  3  1  0
 24 23  2  0
 22 21  2  0
M  END
>  <Name>  (167) 
tetracenomycin C

>  <URL>  (167) 
https://mibig.secondarymetabolites.org/repository/BGC0000275/

>  <smiles>  (167) 
O[C@H]1[C@@]2(O)[C@@](C(C(C(O)=C(C(C)=C(C(OC)=O)C(OC)=C4)C4=C3)=C3C2=O)=O)(O)C(C=C1OC)=O

$$$$
Cinnabaramide
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.4341    1.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9423    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -4.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -6.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9529   -7.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -8.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889  -10.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -3.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4177    0.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8076    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  3  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  8 16  2  0
  3 17  1  0
 17 18  2  0
  2 19  1  6
  1 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  1  1  0
  9  4  1  0
 17  6  1  0
M  END
>  <Name>  (168) 
Cinnabaramide

>  <URL>  (168) 
https://mibig.secondarymetabolites.org/repository/BGC0000971/

>  <smiles>  (168) 
[H][C@]1([C@@H]([C@]([C@@]2(C)O3)(NC([C@@]2(CCCCCC)[H])=O)C3=O)O)CCCC=C1

$$$$
Platencin
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -6.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -5.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772   -7.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -8.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658   -9.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148  -10.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244  -10.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849   -8.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -7.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963   -6.4548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3944   -8.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6549   -6.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5435   -9.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562  -10.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 22 31  1  0
 14  2  1  0
  8  3  1  0
 10  5  1  0
 26 21  1  0
M  END
>  <Name>  (169) 
Platencin

>  <URL>  (169) 
https://mibig.secondarymetabolites.org/repository/BGC0001156/

>  <smiles>  (169) 
C[C@@]1(C2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O

$$$$
sessilin A
     RDKit          2D

144144  0  0  0  0  0  0  0  0999 V2000
   14.6526  -12.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9645  -10.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3910  -10.1136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058  -11.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9323  -10.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0471  -11.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2442   -9.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6708   -8.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1939  -12.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3086  -13.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9967  -15.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1115  -16.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7996  -17.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9143  -18.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5702  -15.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2583  -16.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8317  -17.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198  -18.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932  -19.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7814  -20.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7170  -16.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2904  -16.9095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (170) 
sessilin A

>  <URL>  (170) 
https://mibig.secondarymetabolites.org/repository/BGC0000425/

>  <smiles>  (170) 
O=C(N[C@@H]([C@@H](C)CC)C(N[C@@H](CCO)C(N[C@H](CCN)C(N[C@@H](CCCCN)C(O)=O)=O)=O)=O)[C@@H]([C@H](O)C)NC(/C(NC([C@@H](C(C)C)NC([C@H](CC(C)C)NC([C@@H](CCC(N)=O)NC([C@H](C(C)C)NC([C@@H](C(C)C)NC([C@@H](CC(C)C)NC([C@@H](CCC(N)=O)NC([C@@H](C(C)C)NC([C@@H](CC(C)C)NC([C@@H](CO)NC([C@]1(C(CC(O)CCCCC)=O)N(C(/C(N)=C/C)=O)CCC1)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=C\\C)=O

$$$$
marinopyrrole A
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 23 24  1  0
 24 25  2  0
 25 26  1  0
 19 27  2  0
 18 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
  8  3  1  0
 16 10  1  0
 31 17  1  0
 25 20  1  0
M  END
>  <Name>  (171) 
marinopyrrole A

>  <URL>  (171) 
https://mibig.secondarymetabolites.org/repository/BGC0001159/

>  <smiles>  (171) 
O=C(C1=CC=CC=C1O)C2=CC(Cl)=C(Cl)N2C3=C(C(C4=CC=CC=C4O)=O)NC(Cl)=C3Cl

$$$$
marynopyrrole E
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -7.7629    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4873   -6.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -5.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -1.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    0.7698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.8619    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 20 28  2  0
 19 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
  9  3  1  0
 17 11  1  0
 32 18  1  0
 26 21  1  0
M  END
>  <Name>  (172) 
marynopyrrole E

>  <URL>  (172) 
https://mibig.secondarymetabolites.org/repository/BGC0001159/

>  <smiles>  (172) 
O=C(C1=CC(Br)=CC=C1O)C2=CC(Cl)=C(Cl)N2C3=C(C(C4=CC=CC=C4O)=O)NC(Cl)=C3Cl

$$$$
marynopyrrole D
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -7.7629    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -5.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -6.1312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2373   -3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -4.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873   -4.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373   -3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4873   -4.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873   -6.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -5.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -1.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7326   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    0.7698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.8619    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 20 28  2  0
 19 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
  9  3  1  0
 17 11  1  0
 32 18  1  0
 26 21  1  0
M  END
>  <Name>  (173) 
marynopyrrole D

>  <URL>  (173) 
https://mibig.secondarymetabolites.org/repository/BGC0001159/

>  <smiles>  (173) 
O=C(C1=CC(Cl)=CC=C1O)C2=CC(Cl)=C(Cl)N2C3=C(C(C4=CC=CC=C4O)=O)NC(Cl)=C3Cl

$$$$
marynopyrrole C
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -7.7629    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -5.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -6.1312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -4.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9873   -4.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2373   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2373   -5.6941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7326   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894    0.7698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.8619    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 19 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
  8  3  1  0
 16 10  1  0
 32 17  1  0
 26 20  1  0
M  END
>  <Name>  (174) 
marynopyrrole C

>  <URL>  (174) 
https://mibig.secondarymetabolites.org/repository/BGC0001159/

>  <smiles>  (174) 
O=C(C1=CC=CC=C1O)C2=CC(Cl)=C(Cl)N2C3=C(C(C4=CC(Cl)=CC=C4O)=O)NC(Cl)=C3Cl

$$$$
marinopyrrole B
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -5.5793    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022   -7.7629    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -5.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -6.1312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -4.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2373   -3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9873   -4.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4873   -4.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373   -3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8894    0.7698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -0.8619    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
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 17 18  1  0
 18 19  2  0
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 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 20 28  2  0
 19 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
  8  3  1  0
 17 10  1  0
 32 18  1  0
 26 21  1  0
M  END
>  <Name>  (175) 
marinopyrrole B

>  <URL>  (175) 
https://mibig.secondarymetabolites.org/repository/BGC0001159/

>  <smiles>  (175) 
O=C(C1=CC=CC=C1O)C2=C(Br)C(Cl)=C(Cl)N2C3=C(C(C4=CC=CC=C4O)=O)NC(Cl)=C3Cl

$$$$
austinol
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.0582   -9.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -7.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0538   -5.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -5.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3760   -6.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547   -2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3601   -7.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  6
 18 19  2  0
 18 20  1  0
 14 21  1  6
 11 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 10 30  1  0
  8 31  1  6
  7 32  1  6
  3 33  1  1
 20  2  1  0
 15  3  1  0
 16  7  1  0
 14  9  1  0
 27 11  1  0
M  END
>  <Name>  (176) 
austinol

>  <URL>  (176) 
https://mibig.secondarymetabolites.org/repository/BGC0000680/

>  <smiles>  (176) 
C[C@@H]1[C@]2(C(=O)O[C@@]3([C@H](C4=C([C@@]5(CC[C@@]4([C@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)O)C)O

$$$$
chromomycin A3
     RDKit          2D

 83 90  0  0  0  0  0  0  0  0999 V2000
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5105   -2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405   -3.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 29 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 41 48  1  0
 16 49  1  0
 10 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  1
 54 56  1  0
 53 57  1  1
 50 58  1  6
 58 59  1  0
  4 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 64 68  1  0
 63 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  1  0
 73 77  1  0
 77 78  1  0
 78 79  2  0
 78 80  1  0
 72 81  1  0
 72 82  1  0
  3 83  1  0
  7  2  1  0
 14  9  1  0
 19 12  1  0
 23 17  1  0
 32 27  1  0
 44 39  1  0
 66 61  1  0
 75 70  1  0
M  END
>  <Name>  (177) 
chromomycin A3

>  <URL>  (177) 
https://mibig.secondarymetabolites.org/repository/BGC0000210/

>  <smiles>  (177) 
CC1C(C(CC(O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C)(C)O)O

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (178) 
carotenoid

>  <URL>  (178) 
https://mibig.secondarymetabolites.org/repository/BGC0000644/

>  <smiles>  (178) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
cryptophyicin 1
     RDKit          2D

 46 49  0  0  0  0  0  0  0  0999 V2000
    5.3444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4712    3.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1064    6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2279    3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886    2.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768    3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4533   -2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044   -1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6162   -0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -7.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -8.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -7.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -8.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -9.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -5.3444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 18 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  1  0
 14 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  1
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
  7 37  1  1
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 41 44  1  0
 44 45  1  0
 40 46  1  0
 20  2  1  0
 28 30  1  6
 36 31  1  0
 43 38  1  0
M  END
>  <Name>  (179) 
cryptophyicin 1

>  <URL>  (179) 
https://mibig.secondarymetabolites.org/repository/BGC0000975/

>  <smiles>  (179) 
C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@@H]2[C@H](O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl

$$$$
indolmycin
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220   -2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8322   -3.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720   -1.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684   -0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980   -0.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2802    1.3837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  8  3  1  0
 19 11  1  0
 19 14  1  0
M  END
>  <Name>  (180) 
indolmycin

>  <URL>  (180) 
https://mibig.secondarymetabolites.org/repository/BGC0001206/

>  <smiles>  (180) 
CC(C1C(=O)N=C(O1)NC)C2=CNC3=CC=CC=C32

$$$$
Myxochromide A
     RDKit          2D

 61 62  0  0  0  0  0  0  0  0999 V2000
   -8.4120    9.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240    9.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374    8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6166   11.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0303    8.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0964   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4641    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5327    4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   11.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    9.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4347   11.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   13.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   13.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1239   21.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   22.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1011   24.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   25.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   26.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   27.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   28.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 34 38  1  6
 15 39  1  1
 11 40  1  1
 40 41  2  0
 40 42  1  0
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 43 44  2  0
 43 45  1  0
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 46 47  1  0
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 49 50  2  0
 50 51  1  0
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 52 53  1  0
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 54 55  1  0
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 58 59  1  0
 59 60  2  0
 60 61  1  0
 36  3  1  0
 23 19  1  0
M  END
>  <Name>  (181) 
Myxochromide A

>  <URL>  (181) 
https://mibig.secondarymetabolites.org/repository/BGC0001425/

>  <smiles>  (181) 
CN([C@H]1[C@@H](C)OC(=O)CC[C@H](NC(=O)[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C)C)C(=O)N)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C

$$$$
butirosin
     RDKit          2D

 50 48  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    5.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    5.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240    3.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455    0.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    9.0740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    7.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   10.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7990    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0490    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
  5 15  1  1
  4 16  1  6
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  1
 22 23  1  0
 19 24  1  0
 18 25  1  6
  3 26  1  1
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  6
 33 34  1  0
 30 35  1  1
 29 36  1  6
 28 37  1  1
  2 38  1  6
 41 42  1  0
 42 43  2  0
 42 44  2  0
 42 45  1  0
 46 47  1  0
 47 48  2  0
 47 49  2  0
 47 50  1  0
  6  1  1  0
 21 17  1  0
 32 27  1  0
M  END
>  <Name>  (182) 
butirosin

>  <URL>  (182) 
https://mibig.secondarymetabolites.org/repository/BGC0000694/

>  <smiles>  (182) 
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)C(CCN)O)O)O[C@H]2[C@@H](C([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N.O.O.OS(=O)(=O)O.OS(=O)(=O)O

$$$$
ustiloxin B
     RDKit          2D

 46 47  0  0  0  0  0  0  0  0999 V2000
    2.6275    5.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    4.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    3.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707    2.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242    1.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707   -1.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682   -4.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    2.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -3.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -4.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -5.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242   -0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633    0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    4.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    5.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    4.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807    6.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6612    6.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    5.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    7.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    4.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 25 29  1  6
 23 30  1  1
 17 31  1  0
 16 32  1  0
 13 33  1  6
 12 34  1  1
 34 35  1  0
  8 36  1  6
 36 37  1  0
 36 38  1  0
  4 39  1  1
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
  3 46  1  1
 32  3  1  0
 19 14  1  0
M  END
>  <Name>  (183) 
ustiloxin B

>  <URL>  (183) 
https://mibig.secondarymetabolites.org/repository/BGC0000627/

>  <smiles>  (183) 
CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2[S@](=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C(C)C)C(=O)NCC(=O)O)C

$$$$
xanthomonadin
     RDKit          2D

 33 33  0  0  0  0  0  0  0  0999 V2000
   21.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  2  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 25  1  0
M  END
>  <Name>  (184) 
xanthomonadin

>  <URL>  (184) 
https://mibig.secondarymetabolites.org/repository/BGC0000840/

>  <smiles>  (184) 
O=C(OCC(C)C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C(Br)/C1=CC(OC)=C(Br)C=C1

$$$$
brasilinolide A
     RDKit          2D

 81 84  0  0  0  0  0  0  0  0999 V2000
   12.9344  -10.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9344   -8.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354   -8.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354   -6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -6.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364   -4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364   -1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402   -4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -8.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    5.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770    7.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688    7.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4872    6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9009    4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7862    5.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7826    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3927    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7046    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7046   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3927   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7826   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9009   -4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7862   -5.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4872   -6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0606   -7.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688   -7.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -7.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -5.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -7.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -4.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6679   -7.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0816   -4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1963    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8193    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6830    5.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.0542    8.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688    8.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403    7.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485    8.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669    6.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4466    9.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350    8.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   10.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -6.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 55 62  1  0
 53 63  1  0
 51 64  1  0
 48 65  1  0
 47 66  1  0
 44 67  1  1
 43 68  1  6
 42 69  1  1
 38 70  1  0
 36 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 75 76  2  0
 75 77  1  0
 32 78  1  0
 28 79  1  0
 24 80  1  0
 21 81  1  0
 13  8  1  0
 61 27  1  0
 31 29  1  0
 45 40  1  0
M  END
>  <Name>  (185) 
brasilinolide A

>  <URL>  (185) 
https://mibig.secondarymetabolites.org/repository/BGC0001381/

>  <smiles>  (185) 
CCCCC(=O)OC1CC(OC(C1O)C)OC(C)C(C)C(C(C)C(C(C)C2C(C3C(O3)C(CCCC(CC(C[C@@H]4C[C@@H]([C@H]([C@](O4)(CC(C(CCC(CC(CC(C/C=C/C(=O)O2)O)O)O)C)O)O)O)O)O)OC(=O)CC(=O)O)O)C)O)O

$$$$
brasilinolide B
     RDKit          2D

 82 85  0  0  0  0  0  0  0  0999 V2000
    2.2653  -12.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552  -11.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635  -10.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -9.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -9.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201  -10.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119  -10.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2100  -12.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917  -13.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485   -8.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -6.8683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0403   -7.9251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514   -5.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    4.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    5.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    7.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770    7.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688    7.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0606    7.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4872    6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7862    5.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9009    4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7826    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3927    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7046    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7046   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3927   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7826   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9009   -4.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4707   -6.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8606   -7.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3688   -7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4872   -6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7862   -5.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0606   -7.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688   -7.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -7.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688   -8.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7423   -8.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9625   -6.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3466   -5.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8193   -2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1963   -0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0816    4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6679    7.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3724    8.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559    5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    8.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383    4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364    1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6354    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383   -0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    6.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 43 42  1  6
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  6
 41 49  1  6
 40 50  1  1
 39 51  1  1
 37 52  1  1
 36 53  1  6
 33 54  1  6
 31 55  1  1
 29 56  1  1
 22 57  1  0
 57 58  1  1
 57 59  1  0
 59 60  1  0
 60 61  1  1
 60 62  1  0
 62 63  1  0
 63 64  1  1
 63 65  1  0
 65 66  1  6
 65 67  1  0
 68 67  1  6
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  1
 71 75  1  1
 75 76  1  0
 70 77  1  1
 77 78  1  0
 62 79  1  1
 59 80  1  6
 21 81  1  1
 17 82  1  1
 47 13  1  0
 18 20  1  1
 44 39  1  0
 73 68  1  0
M  END
>  <Name>  (186) 
brasilinolide B

>  <URL>  (186) 
https://mibig.secondarymetabolites.org/repository/BGC0001381/

>  <smiles>  (186) 
CCCCC(C(=O)OC)C(=O)O[C@@H]1CCC[C@@H]([C@H]2[C@@H](O2)[C@@H]([C@H](OC(=O)/C=C/C[C@@H](C[C@@H](C[C@H](CC[C@H]([C@@H](C[C@]3([C@@H]([C@H](C[C@H](O3)C[C@H](C1)O)O)O)O)O)C)O)O)O)[C@@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)[C@H](C)O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)OC)OC)O)O)C)O

$$$$
brasilinolide C
     RDKit          2D

 69 72  0  0  0  0  0  0  0  0999 V2000
    6.4392   -6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402   -4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364   -4.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364   -1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383   -1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -8.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431   -6.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
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  4  3  1  6
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 23 24  1  1
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 29 30  1  0
 30 31  1  6
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 39 40  1  0
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 50 51  1  1
 50 52  1  0
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 12  4  1  0
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 52 45  1  0
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M  END
>  <Name>  (187) 
brasilinolide C

>  <URL>  (187) 
https://mibig.secondarymetabolites.org/repository/BGC0001381/

>  <smiles>  (187) 
C[C@H](O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@@H](O)C[C@H](O)CCC[C@H](O)[C@@H]2O[C@H]2[C@@H]1C

$$$$
emodin
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
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   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 14 18  1  0
 12 19  1  0
  4 20  1  0
  7  2  1  0
 16  5  1  0
 15 10  1  0
M  END
>  <Name>  (188) 
emodin

>  <URL>  (188) 
https://mibig.secondarymetabolites.org/repository/BGC0000101/

>  <smiles>  (188) 
CC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O

$$$$
monodictyphenone 
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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 13 14  2  0
 14 15  1  0
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 16 17  1  0
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 18 19  1  0
 14 20  1  0
  4 21  1  0
  7  2  1  0
 18 13  1  0
M  END
>  <Name>  (189) 
monodictyphenone 

>  <URL>  (189) 
https://mibig.secondarymetabolites.org/repository/BGC0000101/

>  <smiles>  (189) 
CC1=CC(=C(C(=C1)C(=O)O)C(=O)C2=C(C=CC=C2O)O)O

$$$$
shamixanthone
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 10 13  1  1
 13 14  2  0
 13 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
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 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 19 30  1  0
  7  2  1  0
 24  4  1  0
 11  6  1  0
 23 18  1  0
M  END
>  <Name>  (190) 
shamixanthone

>  <URL>  (190) 
https://mibig.secondarymetabolites.org/repository/BGC0000101/

>  <smiles>  (190) 
CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)CC=C(C)C)O

$$$$
tyrocidine
     RDKit          2D

 92 97  0  0  0  0  0  0  0  0999 V2000
    8.2054    5.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  2  4  1  0
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 47  5  1  0
 16 12  1  0
 61 56  1  0
 78 73  1  0
 85 80  1  0
 92 87  1  0
M  END
>  <Name>  (191) 
tyrocidine

>  <URL>  (191) 
https://mibig.secondarymetabolites.org/repository/BGC0000452/

>  <smiles>  (191) 
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6

$$$$
platensimycin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (192) 
platensimycin

>  <URL>  (192) 
https://mibig.secondarymetabolites.org/repository/BGC0001140/

>  <smiles>  (192) 


$$$$
Platencin
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1658   -9.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3148  -10.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7244  -10.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849   -8.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -7.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6549   -6.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7562  -10.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 16 17  1  0
 17 18  1  0
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 25 28  1  0
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 14  2  1  0
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 10  5  1  0
 26 21  1  0
M  END
>  <Name>  (193) 
Platencin

>  <URL>  (193) 
https://mibig.secondarymetabolites.org/repository/BGC0001140/

>  <smiles>  (193) 
C[C@@]1(C2C[C@@H]3CC[C@]2(CC3=C)C=CC1=O)CCC(=O)NC4=C(C=CC(=C4O)C(=O)O)O

$$$$
Orfamide A
     RDKit          2D

 91 91  0  0  0  0  0  0  0  0999 V2000
    7.4840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7960    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6523    3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4021   -2.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459   -4.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5954   -5.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1920   -7.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2415   -8.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8381   -9.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1798  -15.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1558   -3.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -5.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -5.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -7.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -9.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -8.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -5.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -6.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -6.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -3.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1340   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5287   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1011   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1776    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297    5.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    4.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    6.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    8.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    4.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869   -0.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -5.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -7.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -5.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 16 31  2  0
 14 32  1  6
 32 33  1  0
 33 34  1  0
 33 35  1  0
 13 36  2  0
  5 37  2  0
  3 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 41 49  2  0
  2 50  1  0
 51 50  1  6
 51 52  1  0
 52 53  1  6
 52 54  1  0
 54 55  1  0
 51 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  1
 59 60  1  0
 60 61  1  0
 60 62  1  0
 58 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  6
 66 67  1  0
 65 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  1
 71 72  1  0
 72 73  1  0
 72 74  1  0
 70 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  1
 78 79  1  0
 79 80  1  0
 79 81  1  0
 77 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  6
 85 86  1  0
 82 87  2  0
 75 88  2  0
 68 89  2  0
 63 90  2  0
 56 91  2  0
 84 47  1  0
M  END
>  <Name>  (194) 
Orfamide A

>  <URL>  (194) 
https://mibig.secondarymetabolites.org/repository/BGC0000399/

>  <smiles>  (194) 
O=C([C@H](NC([C@@H](CCC(O)=O)NC([C@@H](NC(C[C@@H](O)CCCCCCCCCCC)=O)CC(C)C)=O)=O)[C@@H](C)OC([C@H](C(C)C)NC1=O)=O)N[C@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@H](CO)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H]1CO)=O)=O)=O)=O)=O

$$$$
Orfamide B
     RDKit          2D

 90 90  0  0  0  0  0  0  0  0999 V2000
    7.4840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    1.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052    3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614    5.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3648    6.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8177    7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    8.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    2.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6075    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2537    0.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3032   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8998   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9493   -3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4021   -2.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459   -4.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5954   -5.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1920   -7.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2415   -8.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8381   -9.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8876  -10.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4842  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5337  -13.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1304  -14.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1798  -15.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7765  -17.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7560   -0.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1099    2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5133    3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9662    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4638    4.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109    4.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324    4.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    3.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    4.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    5.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127    7.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    5.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    7.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -1.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5583   -3.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897   -5.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414   -2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -5.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -5.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -7.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090   -8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -9.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -8.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -5.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -6.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -6.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -3.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1340   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5287   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1011   -0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1776    4.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5723    4.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2297    5.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    4.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    6.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    8.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8285    4.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2869   -0.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -5.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -7.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -5.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 16 31  2  0
 14 32  1  6
 32 33  1  0
 33 34  1  0
 33 35  1  0
 13 36  2  0
  5 37  2  0
  3 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 43 44  1  0
 43 45  1  0
 42 46  1  0
 46 47  1  0
 47 48  2  0
 41 49  2  0
  2 50  1  0
 50 51  1  0
 51 52  1  6
 52 53  1  0
 52 54  1  0
 51 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  1
 58 59  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  6
 65 66  1  0
 64 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  1
 70 71  1  0
 71 72  1  0
 71 73  1  0
 69 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  1
 77 78  1  0
 78 79  1  0
 78 80  1  0
 76 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  6
 84 85  1  0
 81 86  2  0
 74 87  2  0
 67 88  2  0
 62 89  2  0
 55 90  2  0
 83 47  1  0
M  END
>  <Name>  (195) 
Orfamide B

>  <URL>  (195) 
https://mibig.secondarymetabolites.org/repository/BGC0000399/

>  <smiles>  (195) 
O=C([C@H](NC([C@@H](CCC(O)=O)NC([C@@H](NC(C[C@@H](O)CCCCCCCCCCC)=O)CC(C)C)=O)=O)[C@@H](C)OC([C@H](C(C)C)NC1=O)=O)N[C@H](C(C)C)C(N[C@@H](CC(C)C)C(N[C@H](CO)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H]1CO)=O)=O)=O)=O)=O

$$$$
Orfamide C
     RDKit          2D

 89 89  0  0  0  0  0  0  0  0999 V2000
    7.4840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    1.8612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052    3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614    5.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3648    6.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8177    7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    8.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    2.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6075    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2537    0.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3032   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8998   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9493   -3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4021   -2.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1920   -7.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8381   -9.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8876  -10.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4842  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9662    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109    4.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2439    2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    3.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    4.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1213    5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5479   -5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -6.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -6.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -3.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1340   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3305    8.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7705   -5.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956   -7.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -5.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 16 29  2  0
 14 30  1  6
 30 31  1  0
 31 32  1  0
 31 33  1  0
 13 34  2  0
  5 35  2  0
  3 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 41 42  1  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 45 46  2  0
 39 47  2  0
  2 48  1  0
 49 48  1  6
 49 50  1  0
 50 51  1  6
 50 52  1  0
 52 53  1  0
 49 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  1
 57 58  1  0
 58 59  1  0
 58 60  1  0
 56 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  6
 64 65  1  0
 63 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  1
 69 70  1  0
 70 71  1  0
 70 72  1  0
 68 73  1  0
 73 74  1  0
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 75 76  1  1
 76 77  1  0
 77 78  1  0
 77 79  1  0
 75 80  1  0
 80 81  1  0
 81 82  1  0
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 83 84  1  0
 80 85  2  0
 73 86  2  0
 66 87  2  0
 61 88  2  0
 54 89  2  0
 82 45  1  0
M  END
>  <Name>  (196) 
Orfamide C

>  <URL>  (196) 
https://mibig.secondarymetabolites.org/repository/BGC0000399/

>  <smiles>  (196) 
O=C([C@H](NC([C@@H](CCC(O)=O)NC([C@@H](NC(C[C@@H](O)CCCCCCCCC)=O)CC(C)C)=O)=O)[C@@H](C)OC([C@H](C(C)C)NC1=O)=O)N[C@H]([C@@H](C)CC)C(N[C@@H](CC(C)C)C(N[C@H](CO)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H]1CO)=O)=O)=O)=O)=O

$$$$
istamycin
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 12 19  1  0
  6 20  1  0
  4 21  1  0
 21 22  1  0
  8  3  1  0
 16 11  1  0
M  END
>  <Name>  (197) 
istamycin

>  <URL>  (197) 
https://mibig.secondarymetabolites.org/repository/BGC0000700/

>  <smiles>  (197) 
CNC1C(CC(C(C1O)OC2C(CCC(O2)CN)N)N)OC

$$$$
mannopeptimycin
     RDKit          2D

 96103  0  0  0  0  0  0  0  0999 V2000
    6.6172   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    5.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8672   -3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7286    3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    4.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3908    5.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8680    5.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0768    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4012    3.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6733    4.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9977    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0501    2.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7780    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4536    1.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8303   -0.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3745    1.3082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2698    4.3064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6210    5.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9471    6.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172    1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1386    6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    8.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    8.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8853    7.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    6.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5372    1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6863    2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258    3.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163    4.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0958    1.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2449    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6544    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8035    3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5430    4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1335    5.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    4.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8730    6.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    7.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6921    5.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4316    7.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5807    7.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3202    9.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9107    9.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7616    9.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0221    7.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3521    9.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0916   11.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6502   11.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4693   10.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2088   11.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7993   12.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3579   12.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0974   14.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2465   15.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6879   14.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9902    7.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9149    0.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796   -4.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400   -5.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496   -6.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3986   -5.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1382   -3.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 19 27  1  6
 27 28  1  0
 15 29  1  0
 29 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  2  0
 35 34  1  1
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  6
 38 42  1  1
 37 43  1  6
 36 44  1  6
 33 45  1  0
 29 46  1  1
 11 47  1  0
 47 48  1  0
 48 49  1  6
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 47 54  1  1
  7 55  1  1
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 59 62  1  0
 63 62  1  1
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  1  6
 69 70  1  0
 66 71  1  1
 72 71  1  1
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  6
 78 79  1  0
 75 80  1  1
 74 81  1  6
 81 82  1  0
 82 83  2  0
 82 84  1  0
 84 85  1  0
 85 86  1  0
 85 87  1  0
 73 88  1  6
 65 89  1  6
 64 90  1  6
  2 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  2  0
  3 26  1  6
 34 30  1  0
 40 35  1  0
 52 48  1  0
 61 56  1  0
 68 63  1  0
 77 72  1  0
 96 91  1  0
M  CHG  2  34   1  50   1
M  END
>  <Name>  (198) 
mannopeptimycin

>  <URL>  (198) 
https://mibig.secondarymetabolites.org/repository/BGC0000388/

>  <smiles>  (198) 
C[C@H]([C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CO)[C@H]([C@@H]2CNC(=[N+]2[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)O)O)O)O)N)O)[C@H]([C@@H]4C[NH+]=C(N4)N)O)CC5=CC=C(C=C5)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)OC(=O)CC(C)C)O)O)O)C8=CC=CC=C8

$$$$
microcystin
     RDKit          2D

 71 72  0  0  0  0  0  0  0  0999 V2000
    7.4840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    2.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    5.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    5.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    7.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    4.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    4.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -0.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -3.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7705   -5.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -6.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -5.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -7.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -5.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -2.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -1.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -5.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -4.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -6.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1340    1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5287    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9149    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    6.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    8.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    6.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    7.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6150    8.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1137    8.6635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9201   10.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052    3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614    5.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3648    6.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109    4.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4638    4.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5133    3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1099    2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1594    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6123    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0157    3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9662    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6075    2.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 31 35  1  1
 35 36  2  0
 35 37  1  0
 26 38  1  0
 20 39  1  6
 16 40  1  1
 40 41  1  0
 41 42  1  0
 41 43  1  0
 12 44  1  1
 44 45  2  0
 44 46  1  0
 11 47  1  6
  7 48  1  1
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
  3 55  1  1
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  6
 59 61  1  0
 61 62  1  6
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 61 69  1  0
 69 70  1  0
 57 71  1  0
 33  2  1  0
 68 63  1  0
M  END
>  <Name>  (199) 
microcystin

>  <URL>  (199) 
https://mibig.secondarymetabolites.org/repository/BGC0001016/

>  <smiles>  (199) 
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (200) 
carotenoid

>  <URL>  (200) 
https://mibig.secondarymetabolites.org/repository/BGC0000648/

>  <smiles>  (200) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
elsinochrome B
     RDKit          2D

 40 45  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 21 27  1  0
 27 28  1  0
 20 29  1  0
 15 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
  7 34  1  0
  6 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  2  0
 37 39  1  0
  2 40  1  0
 22  3  1  0
 25  5  1  0
 26  8  1  0
 26 13  1  0
 24 14  1  0
 24 19  1  0
M  END
>  <Name>  (201) 
elsinochrome B

>  <URL>  (201) 
https://mibig.secondarymetabolites.org/repository/BGC0001272/

>  <smiles>  (201) 
CC(C1C(C2=C(C(=C3C(=O)C=C(C4=C5C(=CC(=O)C6=C(C(=C1C(=C56)C2=C43)OC)O)OC)OC)O)OC)C(=O)C)O

$$$$
elsinochrome C
     RDKit          2D

 40 45  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 21 27  1  0
 27 28  1  0
 20 29  1  0
 15 30  1  0
 30 31  1  0
 12 32  1  0
 32 33  1  0
  7 34  1  0
  6 35  1  0
 35 36  1  0
  4 37  1  0
 37 38  1  0
 37 39  1  0
  2 40  1  0
 22  3  1  0
 25  5  1  0
 26  8  1  0
 26 13  1  0
 24 14  1  0
 24 19  1  0
M  END
>  <Name>  (202) 
elsinochrome C

>  <URL>  (202) 
https://mibig.secondarymetabolites.org/repository/BGC0001272/

>  <smiles>  (202) 
CC(C1C(C2=C(C(=C3C(=O)C=C(C4=C5C(=CC(=O)C6=C(C(=C1C(=C56)C2=C43)OC)O)OC)OC)O)OC)C(C)O)O

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (203) 
carotenoid

>  <URL>  (203) 
https://mibig.secondarymetabolites.org/repository/BGC0000643/

>  <smiles>  (203) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
gibberellin A3
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
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 13 18  1  1
  8 19  1  6
 19 20  2  0
 19 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  2  0
  3 25  1  6
  7  2  1  0
 23  2  1  0
 10  6  1  0
 14  9  1  0
  9 17  1  6
M  END
>  <Name>  (204) 
gibberellin A3

>  <URL>  (204) 
https://mibig.secondarymetabolites.org/repository/BGC0001269/

>  <smiles>  (204) 
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O

$$$$
gibberellin A1
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  1
  8 19  1  6
 19 20  2  0
 19 21  1  0
  6 22  1  0
 22 23  1  0
 23 24  2  0
  3 25  1  6
  7  2  1  0
 23  2  1  0
 10  6  1  0
 14  9  1  0
  9 17  1  6
M  END
>  <Name>  (205) 
gibberellin A1

>  <URL>  (205) 
https://mibig.secondarymetabolites.org/repository/BGC0001269/

>  <smiles>  (205) 
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O

$$$$
gibberellin A7
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6
  2  3  1  0
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  4  5  2  0
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 10 11  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 13 15  1  0
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 15 17  1  0
  8 18  1  6
 18 19  2  0
 18 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  2  0
  3 24  1  6
  7  2  1  0
 22  2  1  0
 10  6  1  0
 14  9  1  0
  9 17  1  6
M  END
>  <Name>  (206) 
gibberellin A7

>  <URL>  (206) 
https://mibig.secondarymetabolites.org/repository/BGC0001269/

>  <smiles>  (206) 
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O

$$$$
gibberellin A4
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6
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  3  4  1  0
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  6  5  1  1
  6  7  1  0
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 10 11  1  1
 11 12  1  0
 13 12  1  6
 13 14  1  0
 13 15  1  0
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 18 20  1  0
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 21 22  1  0
 22 23  2  0
  3 24  1  6
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 22  2  1  0
 10  6  1  0
 14  9  1  0
  9 17  1  6
M  END
>  <Name>  (207) 
gibberellin A4

>  <URL>  (207) 
https://mibig.secondarymetabolites.org/repository/BGC0001269/

>  <smiles>  (207) 
C[C@@]12[C@H](CC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O)O

$$$$
gibberellin A9
     RDKit          2D

 23 27  0  0  0  0  0  0  0  0999 V2000
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 18 19  2  0
 18 20  1  0
  6 21  1  0
 21 22  1  0
 22 23  2  0
  7  2  1  1
 22  2  1  0
 10  6  1  0
 14  9  1  0
  9 17  1  6
M  END
>  <Name>  (208) 
gibberellin A9

>  <URL>  (208) 
https://mibig.secondarymetabolites.org/repository/BGC0001269/

>  <smiles>  (208) 
CC12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)O)OC2=O

$$$$
dhurrin
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  6
  8  9  3  0
  7 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  1  0
 14 19  1  1
 13 20  1  6
 12 21  1  1
  3 22  1  0
  6  1  1  0
 16 11  1  0
M  END
>  <Name>  (209) 
dhurrin

>  <URL>  (209) 
https://mibig.secondarymetabolites.org/repository/BGC0000798/

>  <smiles>  (209) 
C1=CC(=CC=C1[C@@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

$$$$
ectoine
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
  7  2  1  0
M  END
>  <Name>  (210) 
ectoine

>  <URL>  (210) 
https://mibig.secondarymetabolites.org/repository/BGC0000860/

>  <smiles>  (210) 
CC1=NCC[C@H](N1)C(=O)O

$$$$
d-cycloserine
     RDKit          2D

  7  7  0  0  0  0  0  0  0  0999 V2000
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  2  7  1  6
  6  1  1  0
M  END
>  <Name>  (211) 
d-cycloserine

>  <URL>  (211) 
https://mibig.secondarymetabolites.org/repository/BGC0000896/

>  <smiles>  (211) 
C1[C@H](C(=O)NO1)N

$$$$
cetoniacytone A
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.4330    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  1
  4 15  2  0
 13  3  1  0
 14  3  1  0
M  END
>  <Name>  (212) 
cetoniacytone A

>  <URL>  (212) 
https://mibig.secondarymetabolites.org/repository/BGC0000283/

>  <smiles>  (212) 
OC[C@]12C(C=C(NC(C)=O)[C@H](O)[C@H]1O2)=O

$$$$
pamamycin
     RDKit          2D

 43 46  0  0  0  0  0  0  0  0999 V2000
    4.1130    5.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    4.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159    5.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369    4.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396   -1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -1.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886   -2.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006   -0.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3188    0.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8380    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    3.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6608    4.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791    5.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496    5.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1511    4.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    6.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    6.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933    7.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    5.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    7.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3195    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5978   -0.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5585   -1.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9160    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2699   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3024    0.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5867    2.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1118    1.9383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2325    3.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7278    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3736    5.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8690    5.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5147    6.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5774    2.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0728    2.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9317    1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -2.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 20 19  1  6
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  1
 16 27  1  6
 15 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  1
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 36 40  1  0
 40 41  1  0
 40 42  1  0
 11 43  1  6
 25  4  1  0
 10  6  1  0
 21 17  1  0
 34 30  1  0
M  END
>  <Name>  (213) 
pamamycin

>  <URL>  (213) 
https://mibig.secondarymetabolites.org/repository/BGC0001150/

>  <smiles>  (213) 
CCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C(=O)O[C@H]([C@@H]([C@@H]3CC[C@@H](O3)[C@H](C(=O)O1)C)C)[C@H](C)[C@H]4CC[C@H](O4)C[C@@H](CCC)N(C)C)C

$$$$
burkholderic acid
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (214) 
burkholderic acid

>  <URL>  (214) 
https://mibig.secondarymetabolites.org/repository/BGC0001120/

>  <smiles>  (214) 


$$$$
dutomycin
     RDKit          2D

 61 66  0  0  0  0  0  0  0  0999 V2000
  -10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4895  -10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1595   -9.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  1
 44 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  2  0
 56 57  1  0
 57 58  2  0
 25 59  1  0
 59 60  1  0
 60 61  1  0
 18 12  1  0
 60 22  1  0
 49 27  1  0
 49 36  1  0
 47 40  1  0
 57 43  1  0
M  END
>  <Name>  (215) 
dutomycin

>  <URL>  (215) 
https://mibig.secondarymetabolites.org/repository/BGC0001409/

>  <smiles>  (215) 
CCC[C@@H](C)\C=C(\C)C(=O)OC1C(C)OC(CC1(C)O)OC1CCC(O[C@@H]2C(O)=C(C(C)=O)C(=O)[C@@]3(O)C(=O)C4=C(O)C5=C(C(C)=C4C[C@@]23O)C(=O)C(OC)=CC5=O)OC1C

$$$$
Xenocyloin A
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -6.1170   -7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17  9  1  0
 17 12  1  0
M  END
>  <Name>  (216) 
Xenocyloin A

>  <URL>  (216) 
https://mibig.secondarymetabolites.org/repository/BGC0000189/

>  <smiles>  (216) 
CC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12

$$$$
Xenocyloin B
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -3.8876   -9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 10  1  0
 18 13  1  0
M  END
>  <Name>  (217) 
Xenocyloin B

>  <URL>  (217) 
https://mibig.secondarymetabolites.org/repository/BGC0000189/

>  <smiles>  (217) 
CCC(C)C(=O)[C@@H](O)Cc1c[nH]c2ccccc12

$$$$
Xenocyloin C
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.0344   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -7.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9199   -4.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 15  7  1  0
 15 10  1  0
M  END
>  <Name>  (218) 
Xenocyloin C

>  <URL>  (218) 
https://mibig.secondarymetabolites.org/repository/BGC0000189/

>  <smiles>  (218) 
CC(=O)O[C@@H](Cc1c[nH]c2ccccc12)C(=O)C(C)C

$$$$
Xenocyloin D
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.8876   -9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220   -2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9720   -1.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9684   -0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3845    0.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980   -0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -5.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -3.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -6.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17  9  1  0
 17 12  1  0
M  END
>  <Name>  (219) 
Xenocyloin D

>  <URL>  (219) 
https://mibig.secondarymetabolites.org/repository/BGC0000189/

>  <smiles>  (219) 
CCC(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)OC(C)=O

$$$$
ribostamycin
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418   -1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240   -3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1375   -2.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -5.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -3.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -2.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  5  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  1  0
 12 17  1  1
 11 18  1  6
 10 19  1  1
  4 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  1
 26 27  1  0
 23 28  1  6
 22 29  1  6
  3 30  1  6
  2 31  1  1
  6  1  1  0
 14  9  1  0
 25 21  1  0
M  END
>  <Name>  (220) 
ribostamycin

>  <URL>  (220) 
https://mibig.secondarymetabolites.org/repository/BGC0000713/

>  <smiles>  (220) 
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O)N

$$$$
equisetin
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022   -3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -5.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842   -2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9711   -1.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9261   -3.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0051   -2.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -5.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  2  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 19 24  1  6
 24 25  1  0
 15 26  1  0
  9 27  1  1
 13  4  1  0
 12  7  1  0
 16 21  1  0
M  END
>  <Name>  (221) 
equisetin

>  <URL>  (221) 
https://mibig.secondarymetabolites.org/repository/BGC0001255/

>  <smiles>  (221) 
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)/C(=C\3/C(=O)[C@@H](N(C3=O)C)CO)/O)C

$$$$
Aurafuron A
     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.5260   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    2.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 19  2  0
M  END
>  <Name>  (222) 
Aurafuron A

>  <URL>  (222) 
https://mibig.secondarymetabolites.org/repository/BGC0000023/

>  <smiles>  (222) 
C(C)(C)C/C=C(\C)/C(O)C(C)/C=C/C=C\C(O)CC1OC(O)(C)C(=O)C=1C

$$$$
Echinocandin B
     RDKit          2D

 77 80  0  0  0  0  0  0  0  0999 V2000
  -28.1532    9.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.6959   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.6593    9.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2021    9.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1655    8.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7083    8.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6717    7.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2144    8.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1779    7.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7206    7.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6840    6.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2268    6.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1902    5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7330    5.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6964    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2391    5.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8185    6.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025    4.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798    6.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679    7.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374    8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    9.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752   11.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   10.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   12.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   12.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   11.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   10.5444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    9.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   11.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    8.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    7.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    6.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    4.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    3.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4641    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0964   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -1.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9963    2.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635    2.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3942    0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3979    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9344    3.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    1.8147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    5.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    9.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   11.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   14.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5512   12.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240    9.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8227   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093   12.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8079   13.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9945   14.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722    8.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 48 52  1  0
 52 53  1  0
 52 54  1  0
 43 55  1  0
 37 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 61 64  1  0
 57 65  1  0
 56 66  1  0
 33 67  1  0
 67 68  1  0
 67 69  1  0
 28 70  1  0
 27 71  1  0
 22 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 21 77  1  0
 50 19  1  0
 30 26  1  0
 45 41  1  0
 63 58  1  0
M  END
>  <Name>  (223) 
Echinocandin B

>  <URL>  (223) 
https://mibig.secondarymetabolites.org/repository/BGC0000338/

>  <smiles>  (223) 
CCCCCCCCCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(C(CN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(C)O)C)O)OCCCN)O

$$$$
gentamicin
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  6 10  1  6
  5 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 16 19  1  6
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 26 27  1  0
 21 28  1  1
 15 29  1  1
 13 30  1  1
  2 31  1  0
  7  2  1  0
 17 12  1  0
 25 20  1  0
M  END
>  <Name>  (224) 
gentamicin

>  <URL>  (224) 
https://mibig.secondarymetabolites.org/repository/BGC0000696/

>  <smiles>  (224) 
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O

$$$$
eicosapentaenoic acid
     RDKit          2D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
>  <Name>  (225) 
eicosapentaenoic acid

>  <URL>  (225) 
https://mibig.secondarymetabolites.org/repository/BGC0000863/

>  <smiles>  (225) 
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O

$$$$
Spiruchostatin A
     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
    5.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    2.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    3.1240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.1203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -3.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -2.5814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0087   -2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274   -4.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -0.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9250    1.8436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296    2.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    4.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    0.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7370   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1969    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   -1.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24 28  1  1
 28 29  1  0
 28 30  1  0
 23 31  1  1
 18  2  1  0
 26  6  1  0
M  END
>  <Name>  (226) 
Spiruchostatin A

>  <URL>  (226) 
https://mibig.secondarymetabolites.org/repository/BGC0001045/

>  <smiles>  (226) 
C[C@@H]1C(=O)N[C@@H]2CSSCC/C=C\[C@H](CC(=O)N1)OC(=O)C[C@@H]([C@H](NC2=O)C(C)C)O

$$$$
pyrrolomycin
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  5  1  1  0
M  CHG  2   8   1  10  -1
M  END
>  <Name>  (227) 
pyrrolomycin

>  <URL>  (227) 
https://mibig.secondarymetabolites.org/repository/BGC0000132/

>  <smiles>  (227) 
C1=C(C(=C(N1)Cl)Cl)[N+](=O)[O-]

$$$$
myxochelin A
     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 23 29  1  0
  6  1  1  0
 27 22  1  0
M  END
>  <Name>  (228) 
myxochelin A

>  <URL>  (228) 
https://mibig.secondarymetabolites.org/repository/BGC0001345/

>  <smiles>  (228) 
C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CO)NC(=O)C2=C(C(=CC=C2)O)O

$$$$
myxochelin B
     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 23 29  1  0
  6  1  1  0
 27 22  1  0
M  END
>  <Name>  (229) 
myxochelin B

>  <URL>  (229) 
https://mibig.secondarymetabolites.org/repository/BGC0001345/

>  <smiles>  (229) 
C1=CC(=C(C(=C1)O)O)C(=O)NCCCC[C@@H](CN)NC(=O)C2=C(C(=CC=C2)O)O

$$$$
tropodithietic acid
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.4380   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8539   -2.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493   -1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8398   -1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679   -2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    2.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8482    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
  8  1  1  0
 10  6  1  0
M  END
>  <Name>  (230) 
tropodithietic acid

>  <URL>  (230) 
https://mibig.secondarymetabolites.org/repository/BGC0001362/

>  <smiles>  (230) 
C1=CC(=O)C(=C2C(=C1)SS2)C(=O)O

$$$$
delftibactin A
     RDKit          2D

 72 72  0  0  0  0  0  0  0  0999 V2000
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
 24 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 39 42  1  0
  3 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 50 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 58 62  1  0
 57 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 68 72  1  0
 40 35  1  0
M  END
>  <Name>  (231) 
delftibactin A

>  <URL>  (231) 
https://mibig.secondarymetabolites.org/repository/BGC0000984/

>  <smiles>  (231) 
C/C=C(/C(=O)NC(CCCN(C=O)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC1CCCN(C1=O)O)\NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C(=O)O)O)NC(=O)C(C)C(C(C)N)O

$$$$
delftibactin B
     RDKit          2D

 73 73  0  0  0  0  0  0  0  0999 V2000
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  3
 30 31  1  0
 30 32  1  0
 25 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 40 43  1  0
  3 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 51 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 59 63  1  0
 58 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 70 72  1  0
 69 73  1  0
 41 36  1  0
M  END
>  <Name>  (232) 
delftibactin B

>  <URL>  (232) 
https://mibig.secondarymetabolites.org/repository/BGC0000984/

>  <smiles>  (232) 
C/C=C(/C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC1CCCN(C1=O)O)\NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C(=O)O)O)NC(=O)C(C)C(C(C)N)O

$$$$
holomycin
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -5.6640    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    4.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    4.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 12  5  1  0
 10  6  1  0
M  END
>  <Name>  (233) 
holomycin

>  <URL>  (233) 
https://mibig.secondarymetabolites.org/repository/BGC0000373/

>  <smiles>  (233) 
CC(=O)NC1=C2C(=CSS2)NC1=O

$$$$
FD-891
     RDKit          2D

 41 42  0  0  0  0  0  0  0  0999 V2000
   -0.9460    4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865    4.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4269    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7259    2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9399    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9399   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4269   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637   -4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865   -4.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530    2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3530   -2.9095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4171   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3813    0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9302   -2.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4074   -2.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9204   -4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3976   -4.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9107   -5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3618   -3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8390   -3.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8032   -2.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3521   -4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8293   -5.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3879   -6.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9009   -7.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8488   -1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9562   -5.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4269    4.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865    5.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 19 22  1  6
 17 23  1  0
 10 24  1  1
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 31 38  1  6
 28 39  1  6
  6 40  1  0
  4 41  1  0
 20  2  1  0
 22 18  1  0
M  END
>  <Name>  (234) 
FD-891

>  <URL>  (234) 
https://mibig.secondarymetabolites.org/repository/BGC0000058/

>  <smiles>  (234) 
C[C@@H]1/C=C(\C=C(/C(=O)O[C@@H](C/C=C\C=C/CC(C2[C@H]([C@H]1O)O2)O)C(C)CC[C@@H]([C@@H](C)[C@H]([C@H](C)[C@H](C)OC)O)O)\C)/C

$$$$
frontalamide B
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.7251    4.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172    3.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460    4.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    3.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    4.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -3.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -3.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7904    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4978   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644   -2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097   -3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078   -4.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617   -4.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3621   -3.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8159   -4.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9141   -5.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1826   -6.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5101   -5.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5208   -6.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1516   -7.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4029   -2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4172   -3.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5153   -4.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8606   -5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -6.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 11 16  1  0
 16 17  1  0
 16 18  2  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  1  1
 27 28  1  0
 28 29  1  6
 29 30  2  0
 28 31  1  0
 31 32  1  6
 26 33  1  0
 22 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  2  0
 17  8  1  0
 14 34  1  0
 23 33  1  1
 24 36  1  6
 31 25  1  0
M  END
>  <Name>  (235) 
frontalamide B

>  <URL>  (235) 
https://mibig.secondarymetabolites.org/repository/BGC0000996/

>  <smiles>  (235) 
O=C(NCCC(O)C1C(O)=C(C(/C=C/2)=O)C(N1)=O)/C=C\\C[C@H]([C@]3([H])[C@]4([H])[C@@]5([H])[C@@](C[C@H](C=C)[C@@H]5C)([H])C3)[C@H]2CC4=O

$$$$
gulmirecin A
     RDKit          2D

 38 39  0  0  0  0  0  0  0  0999 V2000
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221   -4.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586   -6.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4403   -7.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8302   -8.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586   -6.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769   -7.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -4.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -4.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -6.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -9.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399   -5.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -4.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
  3 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  2  0
 14 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  6
 22 28  2  0
  2 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 32 34  2  0
 34 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  2  0
 12  5  1  0
 37 26  1  0
M  END
>  <Name>  (236) 
gulmirecin A

>  <URL>  (236) 
https://mibig.secondarymetabolites.org/repository/BGC0000072/

>  <smiles>  (236) 
C/C([C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)[C@H](OC(CC(C)C)=O)C(C[C@@H](O)[C@@H]2C)=O)=C\\C[C@H](/C(C)=C\\C)OC2=O

$$$$
Ajudazol
     RDKit          2D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -7.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -8.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978  -10.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113  -11.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546  -12.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681  -13.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384  -13.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519  -13.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7951  -15.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0087  -16.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8519  -17.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0654  -18.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9086  -20.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1221  -21.0081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9653  -22.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4924  -20.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7060  -21.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0763  -20.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2331  -19.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2898  -21.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6601  -20.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6492  -18.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275  -10.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -8.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418   -6.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  6
  1 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 34 40  2  0
 21 41  2  0
 20 42  1  0
 42 43  1  0
 43  1  2  0
 17  5  1  0
 16  9  1  0
M  END
>  <Name>  (237) 
Ajudazol

>  <URL>  (237) 
https://mibig.secondarymetabolites.org/repository/BGC0000954/

>  <smiles>  (237) 
C1(C[C@H](C)[C@@H]2OC(=O)C3=C(O)C(C)=CC=C3[C@H]2O)N=C(C(C/C=C\C=C/CC/C=C/CN(C)C(/C=C(\C)/OC)=O)=C)OC=1

$$$$
porothramycin
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.9398  -12.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889  -11.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069  -11.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339  -10.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297  -10.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -8.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -7.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6772   -6.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -3.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013   -6.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -2.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -4.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 13 25  1  1
 12  8  1  0
 17 10  1  0
 22 15  1  0
M  END
>  <Name>  (238) 
porothramycin

>  <URL>  (238) 
https://mibig.secondarymetabolites.org/repository/BGC0000409/

>  <smiles>  (238) 
CN(C)C(=O)/C=C/C1=CN2C(C1)[C@H](NC3=C(C2=O)C=CC=C3OC)O

$$$$
capsular polysaccharide
     RDKit          2D

 90 96  0  0  0  0  0  0  0  0999 V2000
    0.9514   -6.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -3.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -4.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -2.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5058   -3.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -4.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    2.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7186    4.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5377    3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    2.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    5.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    7.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    9.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   10.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    8.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    7.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2034   10.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6130   10.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8735    8.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7620   11.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   11.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   12.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   13.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   14.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   15.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   16.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   16.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1616   16.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   17.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7202   17.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9806   15.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8316   14.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   15.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   14.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   12.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   12.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2034   10.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   10.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   11.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    9.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    9.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646    8.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6952   10.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   13.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2702   13.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3902   15.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5392   16.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2788   17.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4278   18.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8374   17.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0978   16.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9488   15.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2092   14.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5074   16.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9864   18.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8692   18.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6088   19.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0501   19.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1992   20.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9329   18.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   16.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   13.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6072    6.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    7.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910    4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9514    6.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2790    2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796   -2.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  1
 11 16  1  6
  8 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  6
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 25 28  1  6
 29 28  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 33 36  1  1
 36 37  1  0
 37 38  2  0
 37 39  1  0
 32 40  1  1
 40 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  6
 49 48  1  6
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  6
 56 55  1  6
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  6
 62 63  1  0
 59 64  1  1
 58 65  1  6
 57 66  1  1
 53 67  1  1
 52 68  1  6
 69 68  1  1
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  6
 73 76  1  1
 72 77  1  6
 70 78  1  6
 78 79  1  0
 50 80  1  6
 80 81  1  0
 45 82  1  6
 44 83  1  1
 43 84  1  6
 30 85  1  6
 85 86  1  0
 23 87  1  6
 87 88  1  0
 22 89  1  6
  6 90  1  6
 10  5  1  0
 26 21  1  0
 34 29  1  0
 47 42  1  0
 54 49  1  0
 61 56  1  0
 74 69  1  0
M  END
>  <Name>  (239) 
capsular polysaccharide

>  <URL>  (239) 
https://mibig.secondarymetabolites.org/repository/BGC0000748/

>  <smiles>  (239) 
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)O)O)CO)CO)O)O

$$$$
macrolactin 1a
     RDKit          2D

 29 29  0  0  0  0  0  0  0  0999 V2000
    7.2460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752   -3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  6
 12 28  1  1
 10 29  1  1
 26  2  1  0
M  END
>  <Name>  (240) 
macrolactin 1a

>  <URL>  (240) 
https://mibig.secondarymetabolites.org/repository/BGC0001383/

>  <smiles>  (240) 
C[C@@H]1CCC/C=C/C=C/[C@H](C[C@H](C/C=C\C=C\[C@@H](C/C=C/C=C\C(=O)O1)O)O)O

$$$$
macrolactin 1b
     RDKit          2D

 40 41  0  0  0  0  0  0  0  0999 V2000
    7.2460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    7.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730    7.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    8.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   10.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   10.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    8.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   11.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230   11.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   11.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770    8.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752   -3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  1
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  1
 34 35  1  0
 31 36  1  6
 30 37  1  1
 29 38  1  6
 12 39  1  1
 10 40  1  6
 26  2  1  0
 33 28  1  0
M  END
>  <Name>  (241) 
macrolactin 1b

>  <URL>  (241) 
https://mibig.secondarymetabolites.org/repository/BGC0001383/

>  <smiles>  (241) 
C[C@@H]1CCC/C=C/C=C/[C@@H](C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)O

$$$$
macrolactin 1c
     RDKit          2D

 40 41  0  0  0  0  0  0  0  0999 V2000
    7.2460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752   -3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -7.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -8.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730  -10.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730  -10.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -8.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -7.5742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -8.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6270  -10.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230  -11.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230  -11.4713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230   -8.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  0
 12 28  1  0
 10 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 32 39  1  0
 31 40  1  0
 26  2  1  0
 35 30  1  0
M  END
>  <Name>  (242) 
macrolactin 1c

>  <URL>  (242) 
https://mibig.secondarymetabolites.org/repository/BGC0001383/

>  <smiles>  (242) 
CC1CCC/C=C/C=C/C(CC(C/C=C\C=C\C(C/C=C/C=C\C(=O)O1)O)O)OC2C(C(C(C(O2)CO)O)O)O

$$$$
macrolactin 3a
     RDKit          2D

 29 29  0  0  0  0  0  0  0  0999 V2000
    7.2460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752   -3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 19 28  1  1
 13 29  1  1
 27  2  1  0
M  END
>  <Name>  (243) 
macrolactin 3a

>  <URL>  (243) 
https://mibig.secondarymetabolites.org/repository/BGC0001383/

>  <smiles>  (243) 
C[C@@H]1CCC/C=C/C=C/C(=O)C[C@H](C/C=C\C=C\[C@H](C/C=C/C=C\C(=O)O1)O)O

$$$$
diazepinomicin
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.6606  -17.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371  -15.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593  -15.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828  -13.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5791  -13.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027  -11.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6299  -10.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -9.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2498   -8.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -6.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -4.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -3.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -6.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -6.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -6.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -4.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -2.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423   -4.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -8.4216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697   -6.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1990  -11.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6098  -14.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 18 30  1  0
 16 31  1  0
 10 32  1  0
  6 33  1  0
  2 34  1  0
 23 13  1  0
 19 14  1  0
 28 21  1  0
M  END
>  <Name>  (244) 
diazepinomicin

>  <URL>  (244) 
https://mibig.secondarymetabolites.org/repository/BGC0000679/

>  <smiles>  (244) 
CC(=CCC/C(=C/CC/C(=C/CN1C2=CC(=CC(=C2NC3=C(C1=O)C=CC=C3O)O)O)/C)/C)C

$$$$
spectinomycin
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 14 17  1  1
 17 18  1  0
 13 19  1  1
 12 20  1  1
 20 21  1  0
 11 22  1  6
  6 23  1  1
  8  2  1  0
 16  6  1  0
 15 10  1  0
M  END
>  <Name>  (245) 
spectinomycin

>  <URL>  (245) 
https://mibig.secondarymetabolites.org/repository/BGC0000716/

>  <smiles>  (245) 
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O

$$$$
Bananamide 1
     RDKit          2D

 78 78  0  0  0  0  0  0  0  0999 V2000
   11.3067    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5567   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5567  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3067  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0567   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3067    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1186    4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4116    6.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799    8.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0318    6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3608    1.0720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9331   -1.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    2.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5817    5.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0135    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7285   -1.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    2.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  9 22  2  0
  2 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
 34 43  2  0
 32 44  1  0
 31 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 54 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  2  0
 61 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  0
 67 74  2  0
 59 75  2  0
 52 76  2  0
 45 77  2  0
 29 78  2  0
 69 41  1  0
M  END
>  <Name>  (246) 
Bananamide 1

>  <URL>  (246) 
https://mibig.secondarymetabolites.org/repository/BGC0001346/

>  <smiles>  (246) 
O=C(C(CC(C)C)NC(CC(O)CCCCCCCCC)=O)NC(CC(O)=O)C(NC(C(OC(C(CC(C)C)NC1=O)=O)C)C(NC(C(C)CC)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC1CC(C)C)=O)=O)=O)=O)=O

$$$$
Bananamide 2
     RDKit          2D

 78 78  0  0  0  0  0  0  0  0999 V2000
   11.3067    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5567   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (247) 
Bananamide 2

>  <URL>  (247) 
https://mibig.secondarymetabolites.org/repository/BGC0001346/

>  <smiles>  (247) 
O=C(C(CC(C)C)NC(CC(O)C/C=C/CCCCCC)=O)NC(CC(O)=O)C(NC(C(OC(C(CC(C)C)N1)=O)C)C(NC(C(C)CC)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(CC(C)C)C1=O)=O)=O)=O)=O)=O

$$$$
Bananamide 3
     RDKit          2D

 76 76  0  0  0  0  0  0  0  0999 V2000
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 67 39  1  0
M  END
>  <Name>  (248) 
Bananamide 3

>  <URL>  (248) 
https://mibig.secondarymetabolites.org/repository/BGC0001346/

>  <smiles>  (248) 
O=C(C(CC(C)C)NC(CC(O)CCCCCCC)=O)NC(CC(O)=O)C(NC(C(OC(C(CC(C)C)NC1=O)=O)C)C(NC(C(C)CC)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC1CC(C)C)=O)=O)=O)=O)=O

$$$$
Myxochromide S
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (249) 
Myxochromide S

>  <URL>  (249) 
https://mibig.secondarymetabolites.org/repository/BGC0001431/

>  <smiles>  (249) 
CC(C[C@@H]1NC([C@@H](N(C)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C)[C@@H](C)OC(=O)[C@H](CCC(=O)N)NC([C@H](C)NC(=O)[C@H](C)NC1=O)=O)=O)C

$$$$
lariatin
     RDKit          2D

145150  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (250) 
lariatin

>  <URL>  (250) 
https://mibig.secondarymetabolites.org/repository/BGC0000575/

>  <smiles>  (250) 
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CN=CN2)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@@H]5CCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N5)CCCNC(=N)N)CC6=CC=C(C=C6)O)C(C)C)CC(C)C)CCC(=O)N)CO

$$$$
myxalamid
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    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 20 27  1  6
 16 28  1  0
  8 29  1  0
M  END
>  <Name>  (251) 
myxalamid

>  <URL>  (251) 
https://mibig.secondarymetabolites.org/repository/BGC0001022/

>  <smiles>  (251) 
C[C@@H](CO)NC(=O)/C(=C/C=C/C=C\C=C\C(=C\[C@@H](C)[C@H](/C(=C/C(C)C)/C)O)\C)/C

$$$$
cremeomycin
     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  0
  4 13  1  0
 13 14  3  0
  8  3  1  0
M  CHG  2  12  -1  13   1
M  END
>  <Name>  (252) 
cremeomycin

>  <URL>  (252) 
https://mibig.secondarymetabolites.org/repository/BGC0001295/

>  <smiles>  (252) 
COC1=C(C(=C(C=C1)C(=O)O)[O-])[N+]#N

$$$$
eicosapentaenoic acid
     RDKit          2D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
>  <Name>  (253) 
eicosapentaenoic acid

>  <URL>  (253) 
https://mibig.secondarymetabolites.org/repository/BGC0000862/

>  <smiles>  (253) 
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O

$$$$
Cmc-thuggacin A
     RDKit          2D

 39 40  0  0  0  0  0  0  0  0999 V2000
   15.0610  -10.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1571   -9.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6684   -9.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0838  -10.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7645   -8.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2759   -8.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6912   -9.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3719   -7.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8833   -7.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2986   -8.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793   -6.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5640   -4.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601   -3.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706   -2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706    1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173    3.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    3.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -3.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237   -4.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853   -5.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173   -4.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124   -5.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    3.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    4.9647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    4.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278    5.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0526   -4.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4907   -6.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 22 34  1  0
 34 35  1  0
 21 36  1  0
 19 37  1  0
 12 38  1  0
 11 39  1  0
 32 13  1  0
 27 23  1  0
M  END
>  <Name>  (254) 
Cmc-thuggacin A

>  <URL>  (254) 
https://mibig.secondarymetabolites.org/repository/BGC0001342/

>  <smiles>  (254) 
C/C=C(\C)/C=C(\C)/CC(C)C(C(C1C/C=C\C=C\C(CC(C(C2=NC(=CS2)/C=C(/C(=O)O1)\C)CO)O)O)O)O

$$$$
Cmc-thuggacin B
     RDKit          2D

 39 40  0  0  0  0  0  0  0  0999 V2000
   13.4173  -10.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8148   -9.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239   -8.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4355  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213   -7.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2304   -7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3421   -8.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -5.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1370   -5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2486   -7.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344   -4.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902   -3.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115   -2.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986   -1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1986    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115    1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902    3.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5344    3.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803    4.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    4.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118    3.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082   -3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -4.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2172   -6.1373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0803   -4.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914   -5.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    4.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    4.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2042    5.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -3.1487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8061   -4.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  0
 22 34  1  0
 34 35  1  0
 21 36  1  0
 19 37  1  0
 13 38  1  0
 12 39  1  0
 32 11  1  0
 27 23  1  0
M  END
>  <Name>  (255) 
Cmc-thuggacin B

>  <URL>  (255) 
https://mibig.secondarymetabolites.org/repository/BGC0001342/

>  <smiles>  (255) 
C/C=C(\C)/C=C(\C)/CC(C)C1C(C(C/C=C\C=C\C(CC(C(C2=NC(=CS2)/C=C(/C(=O)O1)\C)CO)O)O)O)O

$$$$
cyclochlorotine
     RDKit          2D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -7.4362    2.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471    1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    4.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    3.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    5.6112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    7.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    9.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    8.3855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    7.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    5.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    1.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    1.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    9.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   10.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   11.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809   12.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730   12.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   10.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    7.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    9.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  2  0
 24 26  1  0
 22 27  1  1
 21 28  1  1
 16 29  1  1
 29 30  1  0
 11 31  1  1
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
  7 37  1  1
 37 38  1  0
 26  3  1  0
 23 19  1  0
 36 31  1  0
M  END
>  <Name>  (256) 
cyclochlorotine

>  <URL>  (256) 
https://mibig.secondarymetabolites.org/repository/BGC0001402/

>  <smiles>  (256) 
CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N2C[C@H]([C@H]([C@H]2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO

$$$$
Hydroxy-cyclochlorotine
     RDKit          2D

 39 41  0  0  0  0  0  0  0  0999 V2000
    4.7207    3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    5.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153    6.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    0.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    4.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    3.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    5.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    7.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    9.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    9.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   10.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    7.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    7.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    7.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    9.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6439   10.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0371    9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2524    8.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0744    7.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  6
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  6
 29 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  2  0
 24 34  1  6
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32  4  1  0
 39 34  1  0
 14  8  1  0
M  END
>  <Name>  (257) 
Hydroxy-cyclochlorotine

>  <URL>  (257) 
https://mibig.secondarymetabolites.org/repository/BGC0001402/

>  <smiles>  (257) 
CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](CO)NC(=O)C[C@@H](NC(=O)[C@H](CO)NC1=O)C1=CC=CC=C1

$$$$
Cyclotine
     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.7207    3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    5.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    0.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    4.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    3.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    5.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    7.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    9.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    9.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   10.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    7.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    7.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    7.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    9.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6439   10.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0371    9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2524    8.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0744    7.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 15 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 21 31  1  6
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 29  3  1  0
 36 31  1  0
 11  7  1  0
M  END
>  <Name>  (258) 
Cyclotine

>  <URL>  (258) 
https://mibig.secondarymetabolites.org/repository/BGC0001402/

>  <smiles>  (258) 
CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)C[C@@H](NC(=O)[C@H](CO)NC1=O)C1=CC=CC=C1

$$$$
Cyclochlorotine B
     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.7207    3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    5.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773    0.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    4.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    3.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    5.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    7.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    9.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    9.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   10.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    7.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    7.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    7.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    9.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6439   10.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0371    9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2524    8.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0744    7.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  5  1  6
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 22 32  1  6
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 30  3  1  0
 37 32  1  0
 12  7  1  0
M  END
>  <Name>  (259) 
Cyclochlorotine B

>  <URL>  (259) 
https://mibig.secondarymetabolites.org/repository/BGC0001402/

>  <smiles>  (259) 
CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)CCN2C(=O)[C@H](CO)NC(=O)C[C@@H](NC(=O)[C@H](CO)NC1=O)C1=CC=CC=C1

$$$$
Deoxy-Cyclochlorotine
     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.7207    3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    5.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    5.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    1.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    4.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    3.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    5.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    7.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    9.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    9.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204   10.0807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    7.5868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    7.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    7.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4659    9.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6439   10.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0371    9.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2524    8.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0744    7.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  5  1  6
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 22 32  1  6
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 30  3  1  0
 37 32  1  0
 13  7  1  0
M  END
>  <Name>  (260) 
Deoxy-Cyclochlorotine

>  <URL>  (260) 
https://mibig.secondarymetabolites.org/repository/BGC0001402/

>  <smiles>  (260) 
CC[C@@H]1NC(=O)[C@@H]2[C@H](Cl)[C@H](Cl)CN2C(=O)[C@H](C)NC(=O)C[C@@H](NC(=O)[C@H](CO)NC1=O)C1=CC=CC=C1

$$$$
urdamycin
     RDKit          2D

 62 69  0  0  0  0  0  0  0  0999 V2000
    2.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 30 27  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 33 37  1  1
 32 38  1  6
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  1
 42 46  1  1
 47 46  1  6
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  6
 50 54  1  1
 49 55  1  6
 26 56  1  0
 16 57  1  0
 57 58  1  0
 15 59  1  1
 13 60  1  6
 13 61  1  0
  3 62  1  1
  7  2  1  0
 15  9  1  0
 19  9  1  0
 24 18  1  0
 29 22  1  0
 35 30  1  0
 44 39  1  0
 52 47  1  0
M  END
>  <Name>  (261) 
urdamycin

>  <URL>  (261) 
https://mibig.secondarymetabolites.org/repository/BGC0000277/

>  <smiles>  (261) 
C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C(=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)SC)O)(C)O)O

$$$$
mycophenolic acid
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    6.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0143    8.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   10.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   11.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   10.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  5 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  3 22  1  0
 22 23  1  0
  7  2  1  0
 10  6  1  0
M  END
>  <Name>  (262) 
mycophenolic acid

>  <URL>  (262) 
https://mibig.secondarymetabolites.org/repository/BGC0000104/

>  <smiles>  (262) 
CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)O)OC

$$$$
melanin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    4.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    5.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    4.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    5.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    2.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    7.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23  2  1  0
 19  3  1  0
 17  4  1  0
 16  6  1  0
 16  9  1  0
M  END
>  <Name>  (263) 
melanin

>  <URL>  (263) 
https://mibig.secondarymetabolites.org/repository/BGC0000911/

>  <smiles>  (263) 
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O

$$$$
aureobasidin A1
     RDKit          2D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -6.0601   -2.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3405   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1205    0.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6201    0.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010    1.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6284    1.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6153    3.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3195    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6993    6.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1847    5.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342    7.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4224    9.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7805   10.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8297   11.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8433   11.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613   12.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   13.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   14.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   13.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   13.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   13.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   14.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   12.3547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   11.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   10.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   10.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    8.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    7.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    5.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    4.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -0.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    0.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9135    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4819    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1052    3.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    4.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    4.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6563    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    8.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8755    8.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5951    9.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   11.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   11.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5959    9.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   12.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0965   11.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   13.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   13.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   14.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   15.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   15.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475   17.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4414   13.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824   14.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6714   13.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2214   15.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9023   12.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8435    9.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1382   11.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5593   11.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2408   12.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7167    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8879    5.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9428    2.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8490    2.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  2  0
 41 43  1  0
 33 44  1  1
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 32 51  1  0
 29 52  1  1
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 25 59  1  1
 59 60  1  0
 59 61  1  0
 24 62  1  0
 21 63  1  0
 63 64  1  1
 63 65  1  0
 65 66  1  0
 17 67  1  1
 67 68  1  0
 67 69  1  0
 67 70  1  0
 16 71  1  0
 13 72  1  1
 72 73  1  0
 73 74  1  0
 73 75  1  0
  9 76  1  1
 76 77  1  0
 76 78  1  0
  8 79  1  0
  5 43  1  6
 40 36  1  0
 50 45  1  0
 58 53  1  0
M  END
>  <Name>  (264) 
aureobasidin A1

>  <URL>  (264) 
https://mibig.secondarymetabolites.org/repository/BGC0000307/

>  <smiles>  (264) 
CC[C@@H](C)[C@@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)[C@H](C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C

$$$$
cahuitamycin A
     RDKit          2D

 45 47  0  0  0  0  0  0  0  0999 V2000
   16.5365   -5.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7500   -4.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1661   -5.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0093   -3.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9526   -6.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5823   -5.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688   -6.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9984   -5.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -6.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -6.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   -4.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -6.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -8.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -9.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -6.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -3.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8417   -4.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713   -3.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0552   -3.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4255   -4.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6390   -3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1119   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145   -2.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3713    0.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    4.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    2.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 18 16  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  8 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  1
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 22 18  1  0
 28 23  1  0
 37 32  1  0
M  END
>  <Name>  (265) 
cahuitamycin A

>  <URL>  (265) 
https://mibig.secondarymetabolites.org/repository/BGC0001351/

>  <smiles>  (265) 
[H]C(=O)N(O)CCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1COC(=N1)C1=CC=CC=C1O)C(=O)N1NCCC[C@@H]1C(=O)NCCC(O)=O

$$$$
cahuitamycin B
     RDKit          2D

 46 47  0  0  0  0  0  0  0  0999 V2000
   14.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  6
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
  8 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 29 24  1  0
 38 33  1  0
M  END
>  <Name>  (266) 
cahuitamycin B

>  <URL>  (266) 
https://mibig.secondarymetabolites.org/repository/BGC0001351/

>  <smiles>  (266) 
[H]C(=O)N(O)CCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)C1=CC=CC=C1O)C(=O)N1NCCC[C@@H]1C(=O)NCCC(O)=O

$$$$
cahuitamycin C
     RDKit          2D

 46 48  0  0  0  0  0  0  0  0999 V2000
   16.5365   -5.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7500   -4.9661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1661   -5.2377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0093   -3.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9526   -6.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5823   -5.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688   -6.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9984   -5.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -6.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -6.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   -4.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -6.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -8.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -9.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -6.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -3.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8417   -4.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713   -3.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0552   -3.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4255   -4.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6390   -3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1119   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5281   -1.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145   -2.1872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3713    0.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    0.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3171    4.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    2.0166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 18 16  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
  8 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 22 18  1  0
 29 23  1  0
 38 33  1  0
M  END
>  <Name>  (267) 
cahuitamycin C

>  <URL>  (267) 
https://mibig.secondarymetabolites.org/repository/BGC0001351/

>  <smiles>  (267) 
[H]C(=O)N(O)CCC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1COC(=N1)C1=C(C)C=CC=C1O)C(=O)N1NCCC[C@@H]1C(=O)NCCC(O)=O

$$$$
Curacin A
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4398    3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    4.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -4.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -5.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549   -5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5586   -6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951   -7.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0258   -5.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4894   -4.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9566   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4201   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8873   -2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3509   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9603   -5.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4275   -4.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
  4  2  1  0
  9  5  1  0
M  END
>  <Name>  (268) 
Curacin A

>  <URL>  (268) 
https://mibig.secondarymetabolites.org/repository/BGC0000976/

>  <smiles>  (268) 
C[C@H]1CC1C2=N[C@@H](CS2)/C=C\CC/C=C/C=C(\C)/CC[C@H](CC=C)OC

$$$$
leucinostatin A
     RDKit          2D

 86 86  0  0  0  0  0  0  0  0999 V2000
    5.7760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -5.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -7.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -4.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0185   -3.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9455   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -5.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -4.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -6.9199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -7.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -8.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099  -10.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -7.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -9.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -6.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -4.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865   -6.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050   -6.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -4.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -4.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304   -2.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706   -0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107    2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -3.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050   -0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6722   -1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6759   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1432   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1469    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6067   -1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1358   -2.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321   -3.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6030   -2.9056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665   -4.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4931   -3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6399   -4.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5300   -5.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9973   -6.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263   -6.8735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9899   -8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5633   -8.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4165   -7.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4534   -9.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4497  -10.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9206  -10.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3841  -11.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8514  -11.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3149  -13.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3112  -14.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7821  -13.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2456  -14.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7129  -15.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2419  -16.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7055  -17.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7018  -18.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1727  -17.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 22 28  1  0
 17 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33 37  1  0
 32 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 47 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 55 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 69 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 80 82  1  0
 82 83  1  0
 83 84  1  0
 83 85  1  0
 11 86  1  0
 13  9  1  0
M  END
>  <Name>  (269) 
leucinostatin A

>  <URL>  (269) 
https://mibig.secondarymetabolites.org/repository/BGC0001358/

>  <smiles>  (269) 
CCC(C)/C=C/C(=O)N1CC(CC1C(=O)NC(CC(C)CC(CC(=O)CC)O)C(=O)NC(C(C(C)C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)CN(C)C)C

$$$$
leucinostatin B
     RDKit          2D

 85 85  0  0  0  0  0  0  0  0999 V2000
    5.7760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -5.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -7.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -4.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0148   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0185   -3.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9455   -0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -5.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -4.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -6.9199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -7.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -8.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099  -10.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -7.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -9.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -6.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -4.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865   -6.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902   -5.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050   -6.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755   -4.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1939   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6612   -4.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304   -2.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7341   -1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706   -0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743    0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107    2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415    0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648   -3.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2050   -0.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6722   -1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6759   -0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1432   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1469    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6067   -1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1358   -2.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321   -3.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6030   -2.9056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665   -4.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4931   -3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6399   -4.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5300   -5.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9973   -6.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5263   -6.8735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9899   -8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5633   -8.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4165   -7.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4534   -9.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4497  -10.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9206  -10.0385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3841  -11.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8514  -11.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3149  -13.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3112  -14.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7821  -13.5154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2456  -14.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7129  -15.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2419  -16.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7055  -17.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7018  -18.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 22 28  1  0
 17 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33 37  1  0
 32 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 47 52  1  0
 52 53  2  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 55 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 63 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 69 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 80 82  1  0
 82 83  1  0
 83 84  1  0
 11 85  1  0
 13  9  1  0
M  END
>  <Name>  (270) 
leucinostatin B

>  <URL>  (270) 
https://mibig.secondarymetabolites.org/repository/BGC0001358/

>  <smiles>  (270) 
CCC(C)/C=C/C(=O)N1CC(CC1C(=O)NC(CC(C)CC(CC(=O)CC)O)C(=O)NC(C(C(C)C)O)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)NC(C)CNC)C

$$$$
piericidin A1
     RDKit          2D

 30 30  0  0  0  0  0  0  0  0999 V2000
   16.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 18 28  1  0
 14 29  1  0
  5 30  1  6
 23 17  1  0
M  END
>  <Name>  (271) 
piericidin A1

>  <URL>  (271) 
https://mibig.secondarymetabolites.org/repository/BGC0000124/

>  <smiles>  (271) 
C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O

$$$$
Myxochromide S
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
    7.5944   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -4.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -5.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -6.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -6.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -8.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1276   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7790    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  7 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 32 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 48 49  2  0
 39 50  2  0
  6 51  2  0
  2 52  1  0
 48  4  1  0
M  END
>  <Name>  (272) 
Myxochromide S

>  <URL>  (272) 
https://mibig.secondarymetabolites.org/repository/BGC0001429/

>  <smiles>  (272) 
CC(C[C@@H]1NC([C@@H](N(C)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C)[C@@H](C)OC(=O)[C@H](CCC(=O)N)NC([C@H](C)NC(=O)[C@H](C)NC1=O)=O)=O)C

$$$$
capreomycin
     RDKit          2D

 93 95  0  0  0  0  0  0  0  0999 V2000
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   -5.2279   -3.3908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2886   -4.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7375   -4.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3003   -5.5936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
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 10 16  1  0
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 16 18  1  0
 19 18  1  1
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 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  6
 19 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
  6 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
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 41 46  1  1
 47 48  1  0
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 50 51  1  0
 51 52  1  0
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 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
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 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
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 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 73 75  1  0
 70 76  1  0
 76 77  2  0
 76 78  1  0
 66 79  1  6
 79 80  1  0
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 81 82  2  0
 81 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 84 89  1  1
 62 90  1  6
 90 91  1  0
 58 92  1  1
 50 93  1  0
 27  2  1  0
 52 47  1  1
 34 29  1  0
 53 78  1  6
M  END
>  <Name>  (273) 
capreomycin

>  <URL>  (273) 
https://mibig.secondarymetabolites.org/repository/BGC0000316/

>  <smiles>  (273) 
C[C@H]1C(=O)N[C@H](C(=O)N/C(=C/NC(=O)N)/C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N1)N)[C@H]2CCN=C(N2)N)CNC(=O)C[C@H](CCCN)N.C1CN=C(N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/NC(=O)N)/C(=O)N2)CNC(=O)C[C@H](CCCN)N)CO)N)N

$$$$
coronatine
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
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   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4446    4.6115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703    5.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    3.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    6.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    7.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    7.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 12  3  1  0
  9  5  1  0
 18 16  1  0
M  END
>  <Name>  (274) 
coronatine

>  <URL>  (274) 
https://mibig.secondarymetabolites.org/repository/BGC0000328/

>  <smiles>  (274) 
CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)N[C@]3(C[C@@H]3CC)C(=O)O

$$$$
aflatoxin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.9679    7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    7.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    6.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    8.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    3.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 15  4  1  0
 11  5  1  0
 23 16  1  0
 21 17  1  0
M  END
>  <Name>  (275) 
aflatoxin

>  <URL>  (275) 
https://mibig.secondarymetabolites.org/repository/BGC0000007/

>  <smiles>  (275) 
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1

$$$$
penicillin
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.3907    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -1.8107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025   -2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5514   -2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9396   -0.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3885   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4492   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0609   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6120   -3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7548    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  3 20  1  1
 20 21  2  0
 20 22  1  0
  2 23  1  0
  6  2  1  0
  8  4  1  0
 19 14  1  0
M  CHG  2  22  -1  24   1
M  END
>  <Name>  (276) 
penicillin

>  <URL>  (276) 
https://mibig.secondarymetabolites.org/repository/BGC0000404/

>  <smiles>  (276) 
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)[O-])C.[Na+]

$$$$
asparasone A
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 18 23  1  0
 16 24  1  0
  7 25  1  0
  5 26  1  0
 11  6  1  0
 21  9  1  0
 20 15  1  0
M  END
>  <Name>  (277) 
asparasone A

>  <URL>  (277) 
https://mibig.secondarymetabolites.org/repository/BGC0001446/

>  <smiles>  (277) 
CC(=O)CC(C1=C(C=C2C(=C1O)C(=O)C3=C(C=C(C=C3C2=O)O)O)O)O

$$$$
belactosin A
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -4.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   -6.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -6.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -6.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -6.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -6.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -8.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   -6.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -4.6097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   -4.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9462   -2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   -1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6471   -1.6097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  6 10  1  6
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  1
 17 16  1  1
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  6
 24 26  1  0
  5  8  1  1
 15 13  1  0
M  END
>  <Name>  (278) 
belactosin A

>  <URL>  (278) 
https://mibig.secondarymetabolites.org/repository/BGC0001441/

>  <smiles>  (278) 
CC[C@H](C)[C@H]1[C@@H](OC1=O)C(=O)N[C@H]2C[C@H]2C[C@@H](C(=O)O)NC(=O)[C@H](C)N

$$$$
belactosin C
     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
    4.8107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -3.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -4.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -5.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -7.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -9.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981  -10.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962  -10.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -7.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -7.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -9.3107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933   -7.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -5.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  6 10  1  6
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  6
 23 25  1  0
  5  8  1  1
M  END
>  <Name>  (279) 
belactosin C

>  <URL>  (279) 
https://mibig.secondarymetabolites.org/repository/BGC0001441/

>  <smiles>  (279) 
CC[C@H](C)[C@H]1[C@@H](OC1=O)C(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@H](C)N

$$$$
triostin A
     RDKit          2D

 76 81  0  0  0  0  0  0  0  0999 V2000
    5.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -2.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -4.2535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -3.7404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3086    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    3.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    5.0395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9095   10.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   11.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   12.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1595   11.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   10.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    8.9366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    5.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672    3.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -2.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9577   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3672   -3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2181   -5.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9577   -6.6949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -7.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567   -8.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -8.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -9.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -9.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -8.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105  -10.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -7.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -6.6949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -5.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200   -5.2176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5586   -8.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9681   -8.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086  -10.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586  -11.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586  -11.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086  -12.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586  -14.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086  -15.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586  -16.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8086  -18.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086  -18.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0586  -16.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086  -15.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0586  -14.1542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3086  -12.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7181   -5.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3567   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
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 20 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 15 37  1  0
 37 38  1  0
 37 39  1  0
 14 40  1  0
 11 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 54 57  1  0
 53 58  1  0
 58 59  1  0
 58 60  1  0
 48 61  1  0
 61 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 44 74  1  0
 41 75  1  0
  5 76  1  0
 23  2  1  0
 55  6  1  0
 36 27  1  0
 34 29  1  0
 73 64  1  0
 71 66  1  0
M  END
>  <Name>  (280) 
triostin A

>  <URL>  (280) 
https://mibig.secondarymetabolites.org/repository/BGC0000450/

>  <smiles>  (280) 
CC1C(=O)N(C2CSSCC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)C

$$$$
tenuecyclamide A
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    9.9210    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    4.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    4.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    5.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    4.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -3.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124   -3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734   -3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -4.7298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210   -1.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    0.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -5.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 21 30  1  0
 12 31  1  0
 29  2  1  0
  7  3  1  0
 17 13  1  0
 26 22  1  0
M  END
>  <Name>  (281) 
tenuecyclamide A

>  <URL>  (281) 
https://mibig.secondarymetabolites.org/repository/BGC0000480/

>  <smiles>  (281) 
C[C@H]1C2=NC(=C(O2)C)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C)C

$$$$
tenuecyclamide C
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    9.9210    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    4.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    4.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    5.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    4.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -3.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124   -3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734   -3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -4.7298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210   -1.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    0.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -5.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724   -7.4572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -7.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 27 29  1  0
 21 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 29  2  1  0
  7  3  1  0
 17 13  1  0
 26 22  1  0
M  END
>  <Name>  (282) 
tenuecyclamide C

>  <URL>  (282) 
https://mibig.secondarymetabolites.org/repository/BGC0000480/

>  <smiles>  (282) 
C[C@H]1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)N[C@H](C4=NC(=CS4)C(=O)N1)CCSC

$$$$
Rishirilide B 
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -6.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -7.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -4.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172   -4.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -5.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 11 27  1  0
 16  2  1  0
 14  5  1  0
 12  7  1  0
M  END
>  <Name>  (283) 
Rishirilide B 

>  <URL>  (283) 
https://mibig.secondarymetabolites.org/repository/BGC0001179/

>  <smiles>  (283) 
CC1C(=O)c2cc3cccc(c3cc2C(C1(C(=O)O)O)(CCC(C)C)O)O

$$$$
Rishirilide A
     RDKit          2D

 55 60  0  0  0  0  0  0  0  0999 V2000
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -6.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -7.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -4.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172   -4.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -5.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3672   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6172   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3672   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3672   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3672    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8672    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8672   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8672   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8672   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4406   -6.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -6.9133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4406   -4.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   -4.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700   -2.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690   -5.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 15 26  1  0
 11 27  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43 47  1  0
 42 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 42 53  1  0
 40 54  1  0
 38 55  1  0
 16  2  1  0
 43 29  1  0
 14  5  1  0
 41 32  1  0
 12  7  1  0
 39 34  1  0
 46 41  1  0
M  END
>  <Name>  (284) 
Rishirilide A

>  <URL>  (284) 
https://mibig.secondarymetabolites.org/repository/BGC0001179/

>  <smiles>  (284) 
CC1C(=O)c2cc3cccc(c3cc2C(C1(C(=O)O)O)(CCC(C)C)O)O.CC1C(=O)C2=Cc3cccc(c3C(C24C(C1(C(=O)O4)O)(CCC(C)C)O)O)O

$$$$
thiomarinol
     RDKit          2D

 43 45  0  0  0  0  0  0  0  0999 V2000
  -10.1640   18.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9140   17.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4140   17.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1640   16.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6640   16.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4140   14.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6640   13.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4140   12.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9140   12.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6640   13.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9140   14.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6640   16.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1640   13.6549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6640   11.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9140    9.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4140    9.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6640    8.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4140    7.1597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1640    8.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4140    7.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9140    7.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1640    5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    5.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9140    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4140    4.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6640    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    4.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    4.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6640    8.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1640   11.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1640   16.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640   16.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9140   14.9539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  2  0
 15 39  1  0
 14 40  1  0
  2 41  1  0
 41 42  1  0
 41 43  1  0
 11  6  1  0
 37 30  1  0
 35 31  1  0
M  END
>  <Name>  (285) 
thiomarinol

>  <URL>  (285) 
https://mibig.secondarymetabolites.org/repository/BGC0001115/

>  <smiles>  (285) 
CC(/C=C/CC1COC(C(C1O)O)C(/C(=C/C(=O)OCCCCCCCC(=O)NC2=C3C(=CSS3)NC2=O)/C)O)C(C)O

$$$$
cycloheximide
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  6
  4 20  1  6
  8  2  1  0
 18 11  1  0
M  END
>  <Name>  (286) 
cycloheximide

>  <URL>  (286) 
https://mibig.secondarymetabolites.org/repository/BGC0000175/

>  <smiles>  (286) 
C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C

$$$$
mycophenolic acid
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  4 17  1  0
  3 18  1  0
 10  2  2  0
  9  5  1  0
M  END
>  <Name>  (287) 
mycophenolic acid

>  <URL>  (287) 
https://mibig.secondarymetabolites.org/repository/BGC0001360/

>  <smiles>  (287) 
Cc1c(c(n2c(cnc2c1Br)CSCCO)C)Br

$$$$
Orfamide B
     RDKit          2D

 90 90  0  0  0  0  0  0  0  0999 V2000
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    7.6523    3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052    3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614    5.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3648    6.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8177    7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    8.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    2.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6075    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2537    0.4639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3032   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8998   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4021   -2.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459   -4.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5954   -5.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1920   -7.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2415   -8.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8381   -9.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8876  -10.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4842  -12.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5337  -13.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1798  -15.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7765  -17.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7560   -0.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1099    2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5133    3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9662    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8412   -3.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  5  6  1  0
  6  7  1  1
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 17 18  1  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 29 30  1  0
 16 31  2  0
 14 32  1  6
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 33 35  1  0
 13 36  2  0
  5 37  2  0
  3 38  1  0
 38 39  1  6
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 47 48  2  0
 41 49  2  0
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 50 51  1  0
 51 52  1  6
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 51 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  1
 58 59  1  0
 59 60  1  0
 59 61  1  0
 57 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  6
 65 66  1  0
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 71 72  1  0
 71 73  1  0
 69 74  1  0
 74 75  1  0
 75 76  1  0
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 77 78  1  0
 78 79  1  0
 78 80  1  0
 76 81  1  0
 81 82  1  0
 82 83  1  0
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 81 86  2  0
 74 87  2  0
 67 88  2  0
 62 89  2  0
 55 90  2  0
 83 47  1  0
M  END
>  <Name>  (288) 
Orfamide B

>  <URL>  (288) 
https://mibig.secondarymetabolites.org/repository/BGC0000398/

>  <smiles>  (288) 
O=C([C@H](NC([C@@H](CCC(O)=O)NC([C@@H](NC(C[C@@H](O)CCCCCCCCCCC)=O)CC(C)C)=O)=O)[C@@H](C)OC([C@H](C(C)C)NC1=O)=O)N[C@H](C(C)C)C(N[C@@H](CC(C)C)C(N[C@H](CO)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H]1CO)=O)=O)=O)=O)=O

$$$$
nocathiacin
     RDKit          2D

105115  0  0  0  0  0  0  0  0999 V2000
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   -7.4252   -3.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5098   -2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0067   -2.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2334   -0.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6123    0.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8929    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2096    0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8566    2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1372    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6825    1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980    2.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    3.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2584    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5452    3.4334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    4.9807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    3.3865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9017   -4.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8690   -2.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4110   -5.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073   11.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691    9.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   11.8155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029   12.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3755   12.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9190    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2180    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6690   -0.5490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1690    2.0490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3209    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 30 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 20 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 43 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 51 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  2  0
 59 61  1  0
 48 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 68 71  1  0
 71 72  2  0
 71 73  1  0
 74 73  1  1
 74 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 79 81  1  0
 81 82  1  0
 78 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 86 87  1  0
 85 88  1  0
 88 89  2  0
 88 90  1  0
 74 91  1  0
 91 92  1  6
 91 93  1  0
  4 94  1  6
  4 95  1  0
  3 96  1  1
 96 97  1  0
 96 98  1  0
 99100  2  0
 99101  1  0
101102  1  0
101103  1  0
101104  1  0
 99105  1  0
  7  2  1  0
 49 53  1  0
 70 66  1  0
 87 83  1  0
 33  9  1  0
 10 28  1  1
 11 90  1  1
 16 12  1  0
 39 25  1  0
 38 29  1  0
 45 41  1  0
 65 46  1  0
M  END
>  <Name>  (289) 
nocathiacin

>  <URL>  (289) 
https://mibig.secondarymetabolites.org/repository/BGC0000609/

>  <smiles>  (289) 
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@H]2[C@@H]3[C@H]4C5=NC(=CS5)C(=O)N[C@@H](COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6O)C8=NC(=CS8)C9=N/C(=C/1\NC(=CS1)C(=O)NC(=C)C(=O)N)/C(=O)C=C9C1=NC(=CS1)C(=O)N[C@H](C(=O)N/C(=C(\C)/OC)/C1=NC(=CS1)C(=O)N4)[C@@H](C)O)(C)O)N(C)C.C(=O)(C(F)(F)F)O

$$$$
cosmomycin D
     RDKit          2D

 84 93  0  0  0  0  0  0  0  0999 V2000
    1.6386  -11.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895  -10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -9.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33 37  1  0
 24 38  1  0
 16 39  1  0
 39 40  1  0
 39 41  1  0
  9 42  1  0
  8 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 46 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
  6 54  1  0
  4 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 59 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  1  0
 67 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 76 78  1  0
 75 79  1  0
 66 80  1  0
 58 81  1  0
 81 82  1  0
 81 83  1  0
  3 84  1  0
 12  3  1  0
 77 72  1  0
 10  5  1  0
 47  7  1  0
 19 14  1  0
 27 22  1  0
 35 30  1  0
 52 45  1  0
 61 56  1  0
 69 64  1  0
M  END
>  <Name>  (290) 
cosmomycin D

>  <URL>  (290) 
https://mibig.secondarymetabolites.org/repository/BGC0001074/

>  <smiles>  (290) 
CCC1(C(C2=C(C3=C(C(=C2C(O1)OC4CC(C(C(O4)C)OC5CC(C(C(O5)C)OC6CCC(C(O6)C)O)O)N(C)C)O)C(=O)C7=C(C3=O)C=CC=C7O)O)CC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CCC(C(O1)C)O)O)N(C)C)O

$$$$
Arixanthomycin A
     RDKit          2D

 52 59  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399  -13.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537  -12.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240  -12.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672  -10.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819   -9.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085  -10.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -8.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  1
 11 12  1  0
 10 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  1
 17 18  1  0
 16 19  1  0
 19 20  1  6
 19 21  1  0
  7 22  2  0
 22 23  1  0
  2 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  1
 43 44  1  0
 43 45  2  0
 38 46  1  0
 46 47  1  0
 47 48  2  0
 36 49  2  0
 28 50  1  0
 50 51  2  0
 51 52  1  0
 22  3  1  0
 21  9  1  0
 25 23  1  0
 51 24  1  0
 49 31  1  0
 50 32  1  0
 47 35  1  0
 46 42  1  0
M  END
>  <Name>  (291) 
Arixanthomycin A

>  <URL>  (291) 
https://mibig.secondarymetabolites.org/repository/BGC0000200/

>  <smiles>  (291) 
O=C(C1=CC=CC(O[C@H]2[C@H](OC)[C@@H](OC)[C@H](OC)[C@@H](C)O2)=C1O3)C4=C3C(O)=C(CCC5=C6C(O)=C7C(C[C@@](C)(OC[C@]8([H])C(O)=O)N8C7=O)=C5)C6=C4O

$$$$
Arixanthomycin B
     RDKit          2D

 39 45  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399  -13.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537  -12.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240  -12.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672  -10.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819   -9.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085  -10.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -8.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  1  0
 30 32  2  0
 25 33  1  0
 33 34  1  0
 34 35  2  0
 23 36  2  0
 15 37  1  0
 37 38  2  0
 38 39  1  0
  9  3  1  0
 12 10  1  0
 38 11  1  0
 36 18  1  0
 37 19  1  0
 34 22  1  0
 33 29  1  0
M  END
>  <Name>  (292) 
Arixanthomycin B

>  <URL>  (292) 
https://mibig.secondarymetabolites.org/repository/BGC0000200/

>  <smiles>  (292) 
O=C(C1=CC=CC(O)=C1O2)C3=C2C(C)=C(CCC4=C5C(O)=C6C(C[C@@](C)(OC[C@]7([H])C(O)=O)N7C6=O)=C4)C5=C3O

$$$$
Arixanthomycin C
     RDKit          2D

 38 44  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399  -13.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537  -12.8061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240  -12.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672  -10.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5819   -9.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0085  -10.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2701   -8.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 29 30  1  0
 29 31  2  0
 24 32  1  0
 32 33  1  0
 33 34  2  0
 22 35  2  0
 14 36  1  0
 36 37  2  0
 37 38  1  0
  9  3  1  0
 12 10  1  0
 37 11  1  0
 35 17  1  0
 36 18  1  0
 33 21  1  0
 32 28  1  0
M  END
>  <Name>  (293) 
Arixanthomycin C

>  <URL>  (293) 
https://mibig.secondarymetabolites.org/repository/BGC0000200/

>  <smiles>  (293) 
O=C(C1=CC=CC(O)=C1O2)C3=C2C([H])=C(CCC4=C5C(O)=C6C(C[C@@](C)(OC[C@]7([H])C(O)=O)N7C6=O)=C4)C5=C3O

$$$$
quartromicin
     RDKit          2D

107117  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6790    2.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4732    3.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9700    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4572    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2906    1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6569    0.8851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1766    1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8776    2.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4967    3.8790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4693    3.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8897    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0174    2.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7248    1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3044    0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2175   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8810   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2692   -3.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3673   -4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8727   -4.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5321   -6.2956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6894   -7.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1715   -6.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6323   -6.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1894   -7.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9394   -8.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1894  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6894  -10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9394   -8.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9503  -10.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7603  -10.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4150  -11.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9661  -12.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4693  -12.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9822  -11.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1487  -10.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7824   -9.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627  -10.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 17 18  1  0
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 25 26  1  0
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 50 51  1  0
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 76 78  1  6
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 75 80  1  6
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 32 83  1  0
 26 84  1  0
 24 85  1  0
 21 86  1  0
 19 87  1  0
 87 88  2  0
 18 89  1  0
 12 90  1  0
 10 91  1  0
  9 92  1  0
  5 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  1  0
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 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
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103104  1  0
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 98107  1  1
 94  2  1  0
102 97  1  0
 56  4  1  0
 77 72  1  0
 59  4  1  0
 15 11  1  0
 21 14  1  0
 29 25  1  0
 35 28  1  0
 45 41  1  0
 51 44  1  0
M  CHG  4  60  -1  66  -1  84  -1  90  -1
M  END
>  <Name>  (294) 
quartromicin

>  <URL>  (294) 
https://mibig.secondarymetabolites.org/repository/BGC0000133/

>  <smiles>  (294) 
CC1CC23C(/C=C/C=C(/C(C4C(OC5(C4=O)CC(C(=CC5(/C=C/C(C6C(OC7(C6=O)CC(C(=CC7(/C=C/C=C(/C(C8C(OC9(C8=O)CC(C(=CC9(/C=C/C(C(C2=O)C(O3)[O-])O)C)C=O)C)[O-])O)\C)C)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C)[O-])O)C)C=O)C)[O-])O)\C)C=C1CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O

$$$$
petrobactin
     RDKit          2D

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   15.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5490   18.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   20.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481   19.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   21.7356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   22.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   23.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   23.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   24.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   24.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   25.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   25.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   27.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   27.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   28.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   29.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000   28.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   29.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2500   29.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   28.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2500   27.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   27.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5000   28.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   31.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   19.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 43 46  1  0
 42 47  1  0
 27 48  1  0
  7 49  1  0
  4 50  1  0
  3 51  1  0
  6  1  1  0
 45 40  1  0
M  END
>  <Name>  (295) 
petrobactin

>  <URL>  (295) 
https://mibig.secondarymetabolites.org/repository/BGC0000942/

>  <smiles>  (295) 
C1=CC(=C(C=C1/C(=N/CCCNCCCC/N=C(\\O)/CC(O)(C(=O)O)C/C(=N/CCCCNCCC/N=C(\\O)/C2=CC(=C(C=C2)O)O)/O)/O)O)O

$$$$
tubulysin A
     RDKit          2D

 59 61  0  0  0  0  0  0  0  0999 V2000
   -9.5760   -7.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4192   -6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6327   -5.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0031   -6.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4760   -3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1056   -3.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8921   -4.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.3301   -0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7004   -0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8572   -2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.8004   -4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
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  5  6  1  0
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M  END
>  <Name>  (296) 
tubulysin A

>  <URL>  (296) 
https://mibig.secondarymetabolites.org/repository/BGC0001344/

>  <smiles>  (296) 
CC[C@H](C)[C@@H](C(=O)N(COC(=O)CC(C)C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

$$$$
tubulysin B
     RDKit          2D

 58 60  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  1
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 29 30  1  0
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 11 35  1  0
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 36 37  2  0
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 39 40  1  0
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 42 43  2  0
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 44 45  1  0
 45 46  1  1
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 50 51  2  0
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 52 53  1  0
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 55 56  1  0
 56 57  1  0
 57 58  1  0
 16 12  1  0
 27 22  1  0
 57 52  1  0
M  END
>  <Name>  (297) 
tubulysin B

>  <URL>  (297) 
https://mibig.secondarymetabolites.org/repository/BGC0001344/

>  <smiles>  (297) 
CCCC(=O)OCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C

$$$$
tubulysin C
     RDKit          2D

 57 59  0  0  0  0  0  0  0  0999 V2000
   -1.9405    2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3675    4.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8946    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0623    2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  3  4  1  1
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  6  8  1  0
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  9 10  1  0
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 13 14  1  0
  8 15  1  0
 15 16  1  6
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 18 19  2  0
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 21 22  1  0
 20 23  1  0
 23 24  2  0
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 29 30  1  0
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 31 32  1  0
 32 33  2  0
 31 34  1  0
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 35 36  1  0
 36 37  1  1
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 38 40  1  0
 17 41  1  0
 41 42  1  0
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 42 44  1  0
 15 45  1  0
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 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 22 18  1  0
 33 28  1  0
 56 51  1  0
M  END
>  <Name>  (298) 
tubulysin C

>  <URL>  (298) 
https://mibig.secondarymetabolites.org/repository/BGC0001344/

>  <smiles>  (298) 
CC[C@H](C)[C@@H](C(=O)N(COC(=O)CC)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

$$$$
tubulysin D
     RDKit          2D

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M  END
>  <Name>  (299) 
tubulysin D

>  <URL>  (299) 
https://mibig.secondarymetabolites.org/repository/BGC0001344/

>  <smiles>  (299) 
CC[C@H](C)[C@@H](C(=O)N(COC(=O)CC(C)C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

$$$$
tubulysin E
     RDKit          2D

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M  END
>  <Name>  (300) 
tubulysin E

>  <URL>  (300) 
https://mibig.secondarymetabolites.org/repository/BGC0001344/

>  <smiles>  (300) 
CCCC(=O)OCN([C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C

$$$$
tubulysin F
     RDKit          2D

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M  END
>  <Name>  (301) 
tubulysin F

>  <URL>  (301) 
https://mibig.secondarymetabolites.org/repository/BGC0001344/

>  <smiles>  (301) 
CC[C@H](C)[C@@H](C(=O)N(COC(=O)CC)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

$$$$
tubulysin G
     RDKit          2D

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M  END
>  <Name>  (302) 
tubulysin G

>  <URL>  (302) 
https://mibig.secondarymetabolites.org/repository/BGC0001344/

>  <smiles>  (302) 
CC[C@@H](C)[C@H](C(=O)N(COC(=O)CC(C)C)[C@@H](C[C@@H](C1=NC(=CS1)C(=O)N[C@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

$$$$
tubulysin H
     RDKit          2D

 55 57  0  0  0  0  0  0  0  0999 V2000
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 54 49  1  0
M  END
>  <Name>  (303) 
tubulysin H

>  <URL>  (303) 
https://mibig.secondarymetabolites.org/repository/BGC0001344/

>  <smiles>  (303) 
CC[C@H](C)[C@@H](C(=O)N(COC(=O)C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

$$$$
tubulysin I
     RDKit          2D

 56 58  0  0  0  0  0  0  0  0999 V2000
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   -6.5218   -3.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3059   -4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1911   -3.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4458   -7.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6958   -8.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9458   -7.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6958   -8.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1958   -8.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9458   -7.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1958   -5.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1081    3.2843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5352    5.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7487    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5919    7.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2216    8.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0081    7.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6378    7.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  1  6
 16 15  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 30 33  1  0
 25 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  0
 37 39  1  0
 16 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 14 44  1  0
 44 45  1  0
 44 46  1  0
  5 47  1  1
 47 48  1  0
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 52 53  1  0
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 54 55  1  0
 55 56  1  0
 21 17  1  0
 32 27  1  0
 55 50  1  0
M  END
>  <Name>  (304) 
tubulysin I

>  <URL>  (304) 
https://mibig.secondarymetabolites.org/repository/BGC0001344/

>  <smiles>  (304) 
CC[C@H](C)[C@@H](C(=O)N(COC(=O)C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

$$$$
undecylprodigiosin
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.0260   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198    0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1698    1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6616    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744    4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597    3.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -3.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -3.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 27  1  0
 19 28  1  0
 28 29  1  0
 16 12  1  0
 18 27  1  0
 22 26  1  0
M  END
>  <Name>  (305) 
undecylprodigiosin

>  <URL>  (305) 
https://mibig.secondarymetabolites.org/repository/BGC0001063/

>  <smiles>  (305) 
CCCCCCCCCCCC1=CC=C(N1)/C=C\2/C(=C/C(=C/3\C=CC=N3)/N2)OC

$$$$
capsular polysaccharide
     RDKit          2D

 68 73  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   10.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    8.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   10.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
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 25 26  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 28 35  1  0
 27 36  1  0
 18 37  1  0
 17 38  1  0
 13 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 43 48  1  0
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 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
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  3 67  1  0
  1 68  1  0
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 14  9  1  0
 21 16  1  0
 31 26  1  0
 45 40  1  0
 55 50  1  0
M  END
>  <Name>  (306) 
capsular polysaccharide

>  <URL>  (306) 
https://mibig.secondarymetabolites.org/repository/BGC0000730/

>  <smiles>  (306) 
C(C1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(OC(C(C5O)O)OCC6C(C(C(C(O6)O)O)O)O)CO)CO)O)O)O)O)O

$$$$
toyocamycin
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -4.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -4.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -5.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -7.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937   -2.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -3.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  1  0
  8 13  1  6
  7 14  1  6
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  3  0
  5  1  1  0
 18  3  1  0
 10  6  1  0
M  END
>  <Name>  (307) 
toyocamycin

>  <URL>  (307) 
https://mibig.secondarymetabolites.org/repository/BGC0000881/

>  <smiles>  (307) 
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CN=C2N)C#N

$$$$
Myxochromide S1
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
    6.0944    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    5.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1064    6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -7.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -8.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5083   -2.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3444   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8444   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5944   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0944   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8444   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3444   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0944   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5944   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3444   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8444   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5944   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0944   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8444  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3444  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
  9 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  2 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 25  3  1  0
M  END
>  <Name>  (308) 
Myxochromide S1

>  <URL>  (308) 
https://mibig.secondarymetabolites.org/repository/BGC0001023/

>  <smiles>  (308) 
CN(C1C(C)CC(=O)C(NC(=O)C(C)NC(=O)C(C)NC(=O)C(NC1=O)CC(C)C)CCC(=O)N)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C

$$$$
pyrrolnitrin
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918   -2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -4.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899   -3.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -4.2803    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  6  1  1  0
 15 11  1  0
M  CHG  2   8   1  10  -1
M  END
>  <Name>  (309) 
pyrrolnitrin

>  <URL>  (309) 
https://mibig.secondarymetabolites.org/repository/BGC0000924/

>  <smiles>  (309) 
C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl

$$$$
Erythromycin A
     RDKit          2D

 51 53  0  0  0  0  0  0  0  0999 V2000
    5.6205   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    5.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    8.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    7.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    6.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    5.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    8.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    9.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    9.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   10.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9790    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2183    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -0.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5698    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8091    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6819    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    3.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -2.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  1
 14 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 24 28  1  1
 23 29  1  6
 23 30  1  0
 30 31  1  0
 13 32  1  1
 12 33  1  6
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  6
 36 41  1  6
 41 42  1  0
 41 43  1  0
 35 44  1  1
 11 45  1  6
 11 46  1  0
  9 47  1  6
  6 48  1  1
  5 49  1  6
  4 50  1  6
  4 51  1  0
 18  3  1  0
 26 21  1  0
 39 34  1  0
M  END
>  <Name>  (310) 
Erythromycin A

>  <URL>  (310) 
https://mibig.secondarymetabolites.org/repository/BGC0000055/

>  <smiles>  (310) 
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O

$$$$
Erythromycin B
     RDKit          2D

 50 52  0  0  0  0  0  0  0  0999 V2000
    5.6205    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    5.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    8.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    7.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    6.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    5.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    8.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    9.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    9.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   10.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9790    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2183    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -0.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5698    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8091    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6819    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    3.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  1
 14 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 23 29  1  0
 23 30  1  0
 30 31  1  0
 13 32  1  0
 12 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 36 41  1  0
 41 42  1  0
 41 43  1  0
 35 44  1  0
 11 45  1  6
 11 46  1  0
  9 47  1  6
  6 48  1  1
  5 49  1  6
  4 50  1  6
 18  3  1  0
 26 21  1  0
 39 34  1  0
M  END
>  <Name>  (311) 
Erythromycin B

>  <URL>  (311) 
https://mibig.secondarymetabolites.org/repository/BGC0000055/

>  <smiles>  (311) 
CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H](C([C@@H]([C@H](C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)C

$$$$
Erythromycin C
     RDKit          2D

 50 52  0  0  0  0  0  0  0  0999 V2000
    5.6205   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    5.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    8.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    7.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    6.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    5.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    8.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    9.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    9.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9790    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2183    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -0.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5698    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8091    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6819    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    3.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -2.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  1
 14 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 24 28  1  1
 23 29  1  6
 23 30  1  0
 13 31  1  1
 12 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  6
 35 40  1  6
 40 41  1  0
 40 42  1  0
 34 43  1  1
 11 44  1  6
 11 45  1  0
  9 46  1  6
  6 47  1  1
  5 48  1  6
  4 49  1  6
  4 50  1  0
 18  3  1  0
 26 21  1  0
 38 33  1  0
M  END
>  <Name>  (312) 
Erythromycin C

>  <URL>  (312) 
https://mibig.secondarymetabolites.org/repository/BGC0000055/

>  <smiles>  (312) 
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O

$$$$
Erythromycin D
     RDKit          2D

 49 51  0  0  0  0  0  0  0  0999 V2000
    5.6205    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0158    5.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180    7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    8.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    7.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    6.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    5.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3145    8.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4659    9.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141    9.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9790    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2183    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -0.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5698    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8091    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6819    3.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    3.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  1
 14 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 24 28  1  1
 23 29  1  6
 23 30  1  0
 13 31  1  1
 12 32  1  6
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  6
 35 40  1  6
 40 41  1  0
 40 42  1  0
 34 43  1  1
 11 44  1  6
 11 45  1  0
  9 46  1  6
  6 47  1  1
  5 48  1  6
  4 49  1  6
 18  3  1  0
 26 21  1  0
 38 33  1  0
M  END
>  <Name>  (313) 
Erythromycin D

>  <URL>  (313) 
https://mibig.secondarymetabolites.org/repository/BGC0000055/

>  <smiles>  (313) 
CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)C

$$$$
ochratoxin A
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  2  0
 25 27  1  0
  5 28  1  0
 12  2  1  0
  9  4  1  0
 24 19  1  0
M  END
>  <Name>  (314) 
ochratoxin A

>  <URL>  (314) 
https://mibig.secondarymetabolites.org/repository/BGC0001030/

>  <smiles>  (314) 
C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl

$$$$
antibiotic HKI 10311129 
     RDKit          2D

 79 88  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    2.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 10 20  1  0
 20 21  1  6
 20 22  1  0
  4 23  2  0
  3 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  1
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  1
 48 50  1  0
 41 51  1  0
 51 52  1  1
 51 53  1  0
 36 54  1  0
 54 55  1  1
 54 56  1  0
 31 57  1  0
 57 58  1  6
 57 59  1  0
 26 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  1  0
 68 71  1  0
 71 72  2  0
 66 73  2  0
 65 74  1  0
 74 75  1  0
 74 76  2  0
 76 77  1  0
 77 78  2  0
  2 79  2  0
 77  5  1  0
 60  5  1  0
 22  7  1  0
 19 12  1  0
 59 28  1  0
 56 33  1  0
 53 38  1  0
 50 43  1  0
 76 62  1  0
 71 64  1  0
M  END
>  <Name>  (315) 
antibiotic HKI 10311129 

>  <URL>  (315) 
https://mibig.secondarymetabolites.org/repository/BGC0001439/

>  <smiles>  (315) 
NC(C(C([C@]12O[C@H]3CC[C@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@@H](C)O3)=O)=C(O)[C@H](O[C@H]5CC[C@H](O[C@H]6CC[C@H](O[C@H]7CC[C@H](O[C@H]8CC[C@H](O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)C2CC9=CC%10=C(C(C=C(OC)C%10=O)=O)C(O)=C9C1=O)=O

$$$$
antibiotic A2121-1 
     RDKit          2D

 85 94  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    2.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 10 20  1  0
 20 21  1  6
 20 22  1  0
  4 23  2  0
  3 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  1
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 48 53  2  0
 46 54  1  0
 54 55  1  1
 54 56  1  0
 41 57  1  0
 57 58  1  1
 57 59  1  0
 36 60  1  0
 60 61  1  1
 60 62  1  0
 31 63  1  0
 63 64  1  6
 63 65  1  0
 26 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  1  0
 74 77  1  0
 77 78  2  0
 72 79  2  0
 71 80  1  0
 80 81  1  0
 80 82  2  0
 82 83  1  0
 83 84  2  0
  2 85  2  0
 83  5  1  0
 66  5  1  0
 22  7  1  0
 19 12  1  0
 65 28  1  0
 62 33  1  0
 59 38  1  0
 56 43  1  0
 82 68  1  0
 77 70  1  0
M  END
>  <Name>  (316) 
antibiotic A2121-1 

>  <URL>  (316) 
https://mibig.secondarymetabolites.org/repository/BGC0001439/

>  <smiles>  (316) 
NC(C(C([C@]12O[C@H]3CC[C@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@@H](C)O3)=O)=C(O)[C@H](O[C@H]5CC[C@H](O[C@H]6CC[C@H](O[C@H]7CC[C@H](O[C@H]8CC[C@H](OC(CC(O)=O)=O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)C2CC9=CC%10=C(C(C=C(OC)C%10=O)=O)C(O)=C9C1=O)=O

$$$$
cervimycin D 
     RDKit          2D

 86 95  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    2.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 10 20  1  0
 20 21  1  6
 20 22  1  0
  4 23  2  0
  3 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  1
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  2  0
 48 54  2  0
 46 55  1  0
 55 56  1  1
 55 57  1  0
 41 58  1  0
 58 59  1  1
 58 60  1  0
 36 61  1  0
 61 62  1  1
 61 63  1  0
 31 64  1  0
 64 65  1  6
 64 66  1  0
 26 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 75 78  1  0
 78 79  2  0
 73 80  2  0
 72 81  1  0
 81 82  1  0
 81 83  2  0
 83 84  1  0
 84 85  2  0
  2 86  2  0
 84  5  1  0
 67  5  1  0
 22  7  1  0
 19 12  1  0
 66 28  1  0
 63 33  1  0
 60 38  1  0
 57 43  1  0
 83 69  1  0
 78 71  1  0
M  END
>  <Name>  (317) 
cervimycin D 

>  <URL>  (317) 
https://mibig.secondarymetabolites.org/repository/BGC0001439/

>  <smiles>  (317) 
NC(C(C([C@]12O[C@H]3CC[C@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@@H](C)O3)=O)=C(O)[C@H](O[C@H]5CC[C@H](O[C@H]6CC[C@H](O[C@H]7CC[C@H](O[C@H]8CC[C@H](OC(C(C)C(O)=O)=O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)C2CC9=CC%10=C(C(C=C(OC)C%10=O)=O)C(O)=C9C1=O)=O

$$$$
cervimycin C 
     RDKit          2D

 87 96  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7010   -4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2990   -5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    2.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 10 20  1  0
 20 21  1  6
 20 22  1  0
  4 23  2  0
  3 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  1
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 43 42  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
 52 53  1  0
 52 54  2  0
 48 55  2  0
 46 56  1  0
 56 57  1  1
 56 58  1  0
 41 59  1  0
 59 60  1  1
 59 61  1  0
 36 62  1  0
 62 63  1  1
 62 64  1  0
 31 65  1  0
 65 66  1  6
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 26 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 76 79  1  0
 79 80  2  0
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 73 82  1  0
 82 83  1  0
 82 84  2  0
 84 85  1  0
 85 86  2  0
  2 87  2  0
 85  5  1  0
 68  5  1  0
 22  7  1  0
 19 12  1  0
 67 28  1  0
 64 33  1  0
 61 38  1  0
 58 43  1  0
 84 70  1  0
 79 72  1  0
M  END
>  <Name>  (318) 
cervimycin C 

>  <URL>  (318) 
https://mibig.secondarymetabolites.org/repository/BGC0001439/

>  <smiles>  (318) 
NC(C(C([C@]12O[C@H]3CC[C@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@@H](C)O3)=O)=C(O)[C@H](O[C@H]5CC[C@H](O[C@H]6CC[C@H](O[C@H]7CC[C@H](O[C@H]8CC[C@H](OC(C(C)(C)C(O)=O)=O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)C2CC9=CC%10=C(C(C=C(OC)C%10=O)=O)C(O)=C9C1=O)=O

$$$$
cervimycin A 
     RDKit          2D

 87 96  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7010   -4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    2.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 10 20  1  0
 20 21  1  6
 20 22  1  0
  4 23  2  0
  3 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  1
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 38 37  1  6
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 39 40  1  0
 40 41  1  0
 41 42  1  1
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 49 52  1  0
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 56 57  1  1
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 41 59  1  0
 59 60  1  1
 59 61  1  0
 36 62  1  0
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 31 65  1  0
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 26 68  1  0
 68 69  1  0
 69 70  1  0
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 71 72  1  0
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 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  1  0
 76 79  1  0
 79 80  2  0
 74 81  2  0
 73 82  1  0
 82 83  1  0
 82 84  2  0
 84 85  1  0
 85 86  2  0
  2 87  2  0
 85  5  1  0
 68  5  1  0
 22  7  1  0
 19 12  1  0
 67 28  1  0
 64 33  1  0
 61 38  1  0
 58 43  1  0
 84 70  1  0
 79 72  1  0
M  END
>  <Name>  (319) 
cervimycin A 

>  <URL>  (319) 
https://mibig.secondarymetabolites.org/repository/BGC0001439/

>  <smiles>  (319) 
CC(C(C([C@]12O[C@H]3CC[C@H](O[C@H]4CC[C@H](O)[C@@H](C)O4)[C@@H](C)O3)=O)=C(O)[C@H](O[C@H]5CC[C@H](O[C@H]6CC[C@H](O[C@H]7CC[C@H](O[C@H]8CC[C@H](OC(C(C)(C)C(O)=O)=O)[C@H](C)O8)[C@H](C)O7)[C@H](C)O6)[C@@H](C)O5)C2CC9=CC%10=C(C(C=C(OC)C%10=O)=O)C(O)=C9C1=O)=O

$$$$
pneumocandin B0
     RDKit          2D

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M  END
>  <Name>  (320) 
pneumocandin B0

>  <URL>  (320) 
https://mibig.secondarymetabolites.org/repository/BGC0001035/

>  <smiles>  (320) 
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)O)O)O

$$$$
pneumocandin A0
     RDKit          2D

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>  <Name>  (321) 
pneumocandin A0

>  <URL>  (321) 
https://mibig.secondarymetabolites.org/repository/BGC0001035/

>  <smiles>  (321) 
CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)C([C@@H](C4=CC=C(C=C4)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O

$$$$
asperlactone
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.4577    5.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    4.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.6438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  3  5  1  1
  5  6  2  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
  7 11  1  0
 11 12  1  1
 11 13  1  0
  4  2  1  0
  9  5  1  0
M  END
>  <Name>  (322) 
asperlactone

>  <URL>  (322) 
https://mibig.secondarymetabolites.org/repository/BGC0001273/

>  <smiles>  (322) 
C[C@H]1[C@@H](O1)C2=C[C@@H](OC2=O)[C@H](C)O

$$$$
Arylomycin
     RDKit          2D

 63 65  0  0  0  0  0  0  0  0999 V2000
   12.1336    6.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1984    4.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7151    5.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7799    4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    3.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    3.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5244    1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8940    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7958   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7310   -1.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830   -3.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2142   -1.4571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7623   -0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1495   -2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6327   -2.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1807   -1.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6015   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5367   -5.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1182   -4.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -5.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5054   -6.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -5.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -7.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -4.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6685   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -3.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -2.3514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.9712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -5.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -5.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -6.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -6.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642   -5.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5642   -5.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622   -8.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993   -8.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5330  -10.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335  -11.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001  -10.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501   -9.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608  -11.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775  -11.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441  -11.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554  -10.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948  -11.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -9.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -7.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0587   -6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -5.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -9.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654  -13.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048  -14.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140  -14.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -7.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 36 34  1  1
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 40 43  1  0
 39 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 55 59  1  6
 51 60  1  1
 60 61  2  0
 60 62  1  0
 45 63  1  0
 57 36  1  0
 42 37  2  0
 49 44  2  0
M  END
>  <Name>  (323) 
Arylomycin

>  <URL>  (323) 
https://mibig.secondarymetabolites.org/repository/BGC0000306/

>  <smiles>  (323) 
CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C2=CC(=C(C=C2)O)C3=C(C=CC(=C3)C[C@H](NC(=O)[C@@H](NC1=O)C)C(=O)O)O

$$$$
dactylocycline
     RDKit          2D

 48 52  0  0  0  0  0  0  0  0999 V2000
    5.9891    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7286   -1.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -4.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -1.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -4.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872   -5.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2872   -1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4363   -2.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 25 32  1  0
 22 33  1  0
 18 34  1  0
 17 35  1  0
 16 36  1  0
 36 37  2  0
 36 38  1  0
 13 39  1  0
 39 40  1  0
 39 41  1  0
 12 42  1  0
  9 43  1  0
  4 44  1  0
  4 45  1  0
 45 46  1  0
  3 47  1  0
 47 48  1  0
  7  2  1  0
 24  9  1  0
 21 10  1  0
 18 12  1  0
 28 23  1  0
M  END
>  <Name>  (324) 
dactylocycline

>  <URL>  (324) 
https://mibig.secondarymetabolites.org/repository/BGC0000216/

>  <smiles>  (324) 
CC1C(C(CC(O1)OC2(C3CC4(C(C(=O)C(=C(C4(C(=O)C3=C(C5=C2C(=C(C=C5O)OC)Cl)O)O)O)C(=O)N)N(C)C)O)C)(C)NO)OC

$$$$
borregomycin A
     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
    4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -7.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049   -0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698   -4.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142  -10.8570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -6.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
  7 25  1  0
  7 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 26 34  2  0
 14  2  1  0
 10  3  1  0
 33  6  1  0
 24  8  1  0
 23 17  1  0
 33 27  1  0
M  END
>  <Name>  (325) 
borregomycin A

>  <URL>  (325) 
https://mibig.secondarymetabolites.org/repository/BGC0001335/

>  <smiles>  (325) 
O=C1[C@]2(OC)N3C(C4=C([C@]2(OC)C(N1C)=O)C5=CC=C(Cl)C=C5N4)(O)C(C6=CC=C(Cl)C=C63)=O

$$$$
borregomycin B
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   -6.4496   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -6.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203  -11.4807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760   -6.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  5 31  1  0
 31 32  1  0
 11  2  1  0
 10  5  1  0
 25  6  1  0
 17  8  1  0
 21 15  1  0
 29 24  1  0
M  END
>  <Name>  (326) 
borregomycin B

>  <URL>  (326) 
https://mibig.secondarymetabolites.org/repository/BGC0001335/

>  <smiles>  (326) 
CN1C(=O)C2(C3=C(C4=C(C2(C1=O)OC)C5=C(N4)C=C(C=C5)Cl)NC6=C3C=CC(=C6)Cl)OC

$$$$
borregomycin C
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
   -6.4496   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5049   -0.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203  -11.4807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
  5 31  1  0
 11  2  1  0
 10  5  1  0
 25  6  1  0
 17  8  1  0
 21 15  1  0
 29 24  1  0
M  END
>  <Name>  (327) 
borregomycin C

>  <URL>  (327) 
https://mibig.secondarymetabolites.org/repository/BGC0001335/

>  <smiles>  (327) 
CN1C(=O)C2(C3=C(C4=C(C2(C1=O)OC)C5=C(N4)C=C(C=C5)Cl)NC6=C3C=CC(=C6)Cl)O

$$$$
borregomycin D
     RDKit          2D

 30 35  0  0  0  0  0  0  0  0999 V2000
   -6.4496   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203  -11.4807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
  7 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
  5 30  1  0
 11  2  1  0
 10  5  1  0
 24  6  1  0
 16  8  1  0
 20 14  1  0
 28 23  1  0
M  END
>  <Name>  (328) 
borregomycin D

>  <URL>  (328) 
https://mibig.secondarymetabolites.org/repository/BGC0001335/

>  <smiles>  (328) 
CN1C(=O)C2(C3=C(C4=C(C2(C1=O)O)C5=C(N4)C=C(C=C5)Cl)NC6=C3C=CC(=C6)Cl)O

$$$$
A40926
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (329) 
A40926

>  <URL>  (329) 
https://mibig.secondarymetabolites.org/repository/BGC0000289/

>  <smiles>  (329) 


$$$$
aflatoxin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.9679    7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    7.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    6.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    8.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    3.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 15  4  1  0
 11  5  1  0
 23 16  1  0
 21 17  1  0
M  END
>  <Name>  (330) 
aflatoxin

>  <URL>  (330) 
https://mibig.secondarymetabolites.org/repository/BGC0000008/

>  <smiles>  (330) 
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1

$$$$
laspartomycin
     RDKit          2D

 88 90  0  0  0  0  0  0  0  0999 V2000
   10.9197  -11.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5130  -10.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3585  -11.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6107  -13.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519  -11.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279   -9.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8106  -10.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (331) 
laspartomycin

>  <URL>  (331) 
https://mibig.secondarymetabolites.org/repository/BGC0000379/

>  <smiles>  (331) 
CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)NC[C@@H](C(=O)N3CCCC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(=O)O)CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)/C=C/CCCCCCCCCC(C)C

$$$$
celesticetin
     RDKit          2D

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M  END
>  <Name>  (332) 
celesticetin

>  <URL>  (332) 
https://mibig.secondarymetabolites.org/repository/BGC0001225/

>  <smiles>  (332) 
C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SCCOC(=O)C2=CC=CC=C2O)O)O)O)NC(=O)[C@@H]3CCCN3C)OC

$$$$
A-90289 A
     RDKit          2D

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 13 14  1  0
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 58 19  1  0
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 33 26  1  0
 44 35  1  0
 52 46  1  0
M  CHG  2  41  -1  60  -1
M  END
>  <Name>  (333) 
A-90289 A

>  <URL>  (333) 
https://mibig.secondarymetabolites.org/repository/BGC0000872/

>  <smiles>  (333) 
CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C)C(C(OC2OC(CN)[C@@H](O)[C@H]2O)C2OC([C@H](OS([O-])(=O)=O)[C@@H]2O)N2C=CC(=O)NC2=O)C(=O)N(C)[C@@H]1C([O-])=O)OC(=O)CC(C)CC(=O)O[C@@H]1OC(C)C(OC)[C@@H](OC)[C@H]1OC

$$$$
A-90289 B
     RDKit          2D

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 50 43  1  0
 61 52  1  0
 69 63  1  0
M  CHG  2  58  -1  77  -1
M  END
>  <Name>  (334) 
A-90289 B

>  <URL>  (334) 
https://mibig.secondarymetabolites.org/repository/BGC0000872/

>  <smiles>  (334) 
COC1C(C)O[C@@H](OC(=O)CC(C)CC(=O)OC(CCCCCCCCCCC(C)C)CC(=O)O[C@H]2CN(C)C(C(OC3OC(CN)[C@@H](O)[C@H]3O)C3OC([C@H](OS([O-])(=O)=O)[C@@H]3O)N3C=CC(=O)NC3=O)C(=O)N(C)[C@@H]2C([O-])=O)[C@H](OC)[C@@H]1OC

$$$$
corynazolicin
     RDKit          2D

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   -6.0541   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9358   -3.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3623   -3.1317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5759    6.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9920    6.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4649    8.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9994   15.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2154   14.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2519   15.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620   16.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3537   16.3502    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   14.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359   14.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350   15.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4497   14.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396   12.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5896   11.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0814   11.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    9.7258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    8.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    7.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    6.6024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9941    5.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5212    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103    5.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    3.2803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    1.1784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    3.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795    9.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   12.8057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   14.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   13.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0091   11.0294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    7.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7785    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9353    4.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7218    3.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    6.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5191    4.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5843    3.8536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5759    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9358   -1.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -1.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  5 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  0
 63 67  1  1
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  2  0
 62 74  2  0
 58 75  2  0
 54 76  2  0
 50 77  2  0
 45 78  2  0
 40 79  2  0
 38 80  1  0
 80 81  1  0
 81 82  1  0
 80 83  1  1
 37 84  2  0
 31 85  2  0
 27 86  2  0
 23 87  2  0
 19 88  2  0
 15 89  2  0
 89 12  1  0
 88 16  1  0
 87 20  1  0
 86 24  1  0
 85 28  1  0
 36 32  1  0
 78 41  1  0
 77 46  1  0
 76 51  1  0
 75 55  1  0
 74 59  1  0
M  END
>  <Name>  (335) 
corynazolicin

>  <URL>  (335) 
https://mibig.secondarymetabolites.org/repository/BGC0001174/

>  <smiles>  (335) 
O=C(NCC(NCC(O)=O)=O)C1=CSC(C2=CSC(C3=CSC(C4=CSC(C5=CSC([C@@H]6CCCN6C([C@@H](NC(C7=C(C)OC(C8=C(C)OC(C9=CSC(C%10=COC(C%11=CSC([C@@H](N(C)C)CCCNC(N)=N)=N%11)=N%10)=N9)=N8)=N7)=O)[C@H](CC)C)=O)=N5)=N4)=N3)=N2)=N1

$$$$
cylindrospermopsin
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    2.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    2.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    5.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    5.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    4.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    4.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    6.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    7.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    9.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    7.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9784   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  6
  3 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 12  2  1  0
 13  5  1  0
 13  9  1  0
 22 15  1  0
M  END
>  <Name>  (336) 
cylindrospermopsin

>  <URL>  (336) 
https://mibig.secondarymetabolites.org/repository/BGC0000981/

>  <smiles>  (336) 
C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=NC[C@H]1N23)[C@@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O

$$$$
Alanylclavam
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -5.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  1
  4  1  1  0
  8  2  1  0
M  END
>  <Name>  (337) 
Alanylclavam

>  <URL>  (337) 
https://mibig.secondarymetabolites.org/repository/BGC0000843/

>  <smiles>  (337) 
C1[C@H]2N(C1=O)C[C@@H](O2)C[C@@H](C(=O)O)N

$$$$
2-Hydroxymethylclavam
     RDKit          2D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
  4  1  1  0
  8  2  1  0
M  END
>  <Name>  (338) 
2-Hydroxymethylclavam

>  <URL>  (338) 
https://mibig.secondarymetabolites.org/repository/BGC0000843/

>  <smiles>  (338) 
C1[C@H]2N(C1=O)C[C@@H](O2)CO

$$$$
2-Formyloxymethylclavam
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
  4  1  1  0
  8  2  1  0
M  END
>  <Name>  (339) 
2-Formyloxymethylclavam

>  <URL>  (339) 
https://mibig.secondarymetabolites.org/repository/BGC0000843/

>  <smiles>  (339) 
C1[C@H]2N(C1=O)C[C@@H](O2)COC=O

$$$$
Clavam-2-carboxylate
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  2  0
  9 11  1  0
  4  1  1  0
  8  2  1  0
M  END
>  <Name>  (340) 
Clavam-2-carboxylate

>  <URL>  (340) 
https://mibig.secondarymetabolites.org/repository/BGC0000843/

>  <smiles>  (340) 
C1[C@H]2N(C1=O)C[C@@H](O2)C(=O)O

$$$$
JBIR-76
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.2475    2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -3.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    7.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22  3  1  0
 10  4  1  0
 22 13  1  0
M  END
>  <Name>  (341) 
JBIR-76

>  <URL>  (341) 
https://mibig.secondarymetabolites.org/repository/BGC0001386/

>  <smiles>  (341) 
COC1C2=COC(CO)=C2C(=O)C2=C(O)C(OC)=C(O)C=C12

$$$$
JBIR-77
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    7.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    8.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
  6  2  1  0
 19 10  1  0
 20  3  1  0
M  END
>  <Name>  (342) 
JBIR-77

>  <URL>  (342) 
https://mibig.secondarymetabolites.org/repository/BGC0001386/

>  <smiles>  (342) 
[H]CC1=C2C(=CO1)C(OC)C1=CC(O)=C(OC)C(O)=C1C2=O

$$$$
tartrolon
     RDKit          2D

 62 66  0  0  0  0  0  0  0  0999 V2000
   -4.7877    0.0444    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -0.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2066   -1.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9566   -2.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3491   -2.4196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3102   -4.4348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2389   -5.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7483   -7.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8782   -8.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991   -9.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065  -10.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8133  -10.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404   -9.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -9.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -8.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284   -6.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -3.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836   -3.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6201   -2.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    0.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050    1.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288    2.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    2.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    4.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2532    5.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471    7.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199    8.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    9.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949   10.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6885   10.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1607    9.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4924    9.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5756    8.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3227    6.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6730    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5982    3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0705    3.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1044    2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2315    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6565   -0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9035   -1.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4035   -1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6565   -0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0503    0.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4346    0.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1821   -2.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4361    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7165    7.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    6.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514    2.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9533   -1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210   -7.4519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7117   -6.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5836    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  1
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  1
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 50 54  1  6
 46 55  1  0
 42 56  1  0
 33 57  1  0
 24 58  1  6
 20 59  1  0
 16 60  1  0
  7 61  1  0
 26  1  1  0
 29  1  1  0
 53  1  1  0
 51  3  1  1
 27 21  1  0
 52 47  1  0
M  CHG  2   1  -1  62   1
M  END
>  <Name>  (343) 
tartrolon

>  <URL>  (343) 
https://mibig.secondarymetabolites.org/repository/BGC0000185/

>  <smiles>  (343) 
[B-]123OC4C(=O)OC(CC/C=C\CCCCC(CC(=O)C([C@@H]5CC[C@H]([C@@](O1)(O5)C(O2)C(=O)OC(CC/C=C\C=C\CCC(CC(=O)C([C@@H]6CC[C@H]([C@]4(C6)O3)C)C)O)C)C)C)O)C.[Na+]

$$$$
Violacein
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    4.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283    5.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715    4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275    3.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    7.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729    7.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    9.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   10.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    8.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    9.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   10.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   11.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   11.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   11.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    2.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    0.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
  7 24  1  0
 24 25  2  0
 24 26  1  0
  6  1  1  0
 26  4  1  0
  8 12  1  0
 18 14  1  0
 22 17  1  0
M  END
>  <Name>  (344) 
Violacein

>  <URL>  (344) 
https://mibig.secondarymetabolites.org/repository/BGC0000830/

>  <smiles>  (344) 
C1=CC=C2C(=C1)/C(=C\3/C=C(NC3=O)C4=CNC5=C4C=C(C=C5)O)/C(=O)N2

$$$$
caerulomycin A
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 11  3  1  0
 17 12  1  0
M  END
>  <Name>  (345) 
caerulomycin A

>  <URL>  (345) 
https://mibig.secondarymetabolites.org/repository/BGC0000966/

>  <smiles>  (345) 
COC1=C/C(=C/N=O)/NC(=C1)C2=CC=CC=N2

$$$$
sordarin
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9618   -4.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -3.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -4.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024   -5.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   -6.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2862   -5.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295   -3.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -3.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3430   -2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6566   -5.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8701   -4.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2295   -7.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -6.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 12 18  1  1
 18 19  2  0
 18 20  1  0
 11 21  1  1
 21 22  2  0
  8 23  1  1
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  6
 28 32  1  1
 32 33  1  0
 27 34  1  1
 26 35  1  6
  6  2  1  0
 11  5  1  0
 12  8  1  0
 14  9  1  0
 30 25  1  0
M  END
>  <Name>  (346) 
sordarin

>  <URL>  (346) 
https://mibig.secondarymetabolites.org/repository/BGC0001373/

>  <smiles>  (346) 
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O

$$$$
grincamycin
     RDKit          2D

 67 75  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7395    4.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
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 20 21  1  0
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 15 25  1  0
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  9 28  1  0
  7 29  1  6
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 30 31  1  6
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  4 34  1  0
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 36 38  1  0
 38 39  1  0
 39 40  1  0
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 41 42  1  0
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 43 44  1  0
 44 45  1  0
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 46 47  1  0
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 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
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 53 54  1  0
 54 55  1  0
 54 56  1  0
 53 57  2  0
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 38 64  2  0
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 34 67  2  0
 66 35  1  0
 66  2  1  0
 30  3  1  0
 32 28  1  0
 27 12  1  0
 63 39  1  0
 60 45  1  0
 23 17  1  0
 56 50  1  0
M  END
>  <Name>  (347) 
grincamycin

>  <URL>  (347) 
https://mibig.secondarymetabolites.org/repository/BGC0000229/

>  <smiles>  (347) 
O=C2C3=C(C=C[C@@](C[C@@](C)(OC5CCC(OC8CCC(C(C)O8)=O)C(C)O5)C4)(O)[C@@](O)3C4=O)C(C1=C(O)C(C6CC(O)C(OC7CCC(OC9CCC(C(C)O9)=O)C(C)O7)C(C)O6)=CC=C12)=O

$$$$
Luminmycin
     RDKit          2D

 36 36  0  0  0  0  0  0  0  0999 V2000
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    1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 13 25  2  0
  7 26  2  0
  5 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36  1  1  0
M  END
>  <Name>  (348) 
Luminmycin

>  <URL>  (348) 
https://mibig.secondarymetabolites.org/repository/BGC0000383/

>  <smiles>  (348) 
C1CCC[C@H](NC([C@H](C(O)C)NC(/C=C/C=C/CCCCCCC)=O)=O)C(=O)N[C@@H](C)C=CC(=O)N1

$$$$
blasticidin
     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  2  0
 16 18  1  0
 13 19  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 22 26  1  0
  5 27  1  6
  2 28  1  0
 28 29  2  0
 28 30  1  0
 15 10  1  0
 24 19  1  0
M  END
>  <Name>  (349) 
blasticidin

>  <URL>  (349) 
https://mibig.secondarymetabolites.org/repository/BGC0000874/

>  <smiles>  (349) 
CN(CC[C@@H](CC(=O)N[C@@H]1C=C[C@H](O[C@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N

$$$$
tiacumicin B
     RDKit          2D

 72 75  0  0  0  0  0  0  0  0999 V2000
    6.5691   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172    1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   -0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5058   -1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9153   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1758    0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268    1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9258    1.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5854    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0644   -1.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4740   -1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7344    0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6230   -2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0326   -1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3625   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453   -2.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    5.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8672    3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172   -1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0268   -1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1758   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5854   -1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8458   -2.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6968   -3.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2872   -3.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9572   -5.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2554   -3.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5158   -4.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3668   -5.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9254   -5.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0744   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4840   -4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7445   -6.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5954   -7.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1859   -6.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0368   -7.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8559   -8.5359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -18.1540   -6.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6331   -3.6531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -14.8140   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9630   -1.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7344   -0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9153    0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0644    1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -5.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  6
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  1  1
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 25 37  1  6
 24 38  1  6
 20 39  1  0
 18 40  1  0
 15 41  1  0
 41 42  1  6
 41 43  1  0
 11 44  1  0
 44 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  6
 49 53  1  1
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 60 63  1  0
 59 64  1  0
 58 65  1  0
 57 66  1  0
 66 67  1  0
 48 68  1  6
 47 69  1  6
 69 70  1  0
  6 71  1  1
  5 72  1  0
 21  3  1  0
 28 23  1  0
 51 46  1  0
 61 56  1  0
M  END
>  <Name>  (350) 
tiacumicin B

>  <URL>  (350) 
https://mibig.secondarymetabolites.org/repository/BGC0000165/

>  <smiles>  (350) 
CC[C@H]1/C=C(/[C@H](C/C=C/C=C(/C(=O)OC(C/C=C(/C=C(/[C@@H]1O[C@H]2[C@H]([C@H]([C@@H](C(O2)(C)C)OC(=O)C(C)C)O)O)\C)\C)[C@@H](C)O)\CO[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)\C

$$$$
puwainaphycin A
     RDKit          2D

 87 88  0  0  0  0  0  0  0  0999 V2000
   -3.7018  -18.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243  -16.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344  -15.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569  -14.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670  -13.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8547  -13.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7895  -11.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996  -10.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -9.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -7.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -6.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3648   -5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -3.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6974   -2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300   -0.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5176   -0.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713    1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9959    1.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5236    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7933    9.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2491   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6642   11.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2866   11.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6400   11.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5061   12.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4837   13.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613   14.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0025   15.7453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8890   15.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4228   15.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   15.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   16.8725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   15.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9338   14.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   13.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390   14.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   12.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (351) 
puwainaphycin A

>  <URL>  (351) 
https://mibig.secondarymetabolites.org/repository/BGC0001125/

>  <smiles>  (351) 
CCCCC(=O)CCCCCCCCC[C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@H](C)OC)CCC(=O)N)[C@H](C)O)[C@H](C)O)C(C)C)O

$$$$
puwainaphycin B
     RDKit          2D

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M  END
>  <Name>  (352) 
puwainaphycin B

>  <URL>  (352) 
https://mibig.secondarymetabolites.org/repository/BGC0001125/

>  <smiles>  (352) 
CCCCC(=O)CCCCCCCCC[C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@H](C)OC)CCC(=O)N)C(C)C)[C@H](C)O)C(C)C)O

$$$$
puwainaphycin C
     RDKit          2D

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M  END
>  <Name>  (353) 
puwainaphycin C

>  <URL>  (353) 
https://mibig.secondarymetabolites.org/repository/BGC0001125/

>  <smiles>  (353) 
CCC(CCCCCCCCC[C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@H](C)OC)CCC(=O)N)[C@H](C)O)[C@H](C)O)C(C)C)O)Cl

$$$$
puwainaphycin D
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M  END
>  <Name>  (354) 
puwainaphycin D

>  <URL>  (354) 
https://mibig.secondarymetabolites.org/repository/BGC0001125/

>  <smiles>  (354) 
CCC(CCCCCCCCC[C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@H](C)OC)CCC(=O)N)C(C)C)[C@H](C)O)C(C)C)O)Cl

$$$$
phyllocladan-16alpha-ol
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -6.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381   -5.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555   -7.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -7.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  1
 16 19  1  0
  6 20  1  0
  6 21  1  0
  7  2  1  0
 11  2  1  0
 15 10  1  0
 17 10  1  0
M  END
>  <Name>  (355) 
phyllocladan-16alpha-ol

>  <URL>  (355) 
https://mibig.secondarymetabolites.org/repository/BGC0000687/

>  <smiles>  (355) 
C[C@]12CCCC([C@@H]1CC[C@]34[C@@H]2CCC(C3)[C@](C4)(C)O)(C)C

$$$$
Rakicidin A
     RDKit          2D

 43 43  0  0  0  0  0  0  0  0999 V2000
    5.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    5.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    7.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    5.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    5.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4666    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4703   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9375   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9412   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4084   -1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4121   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8794   -2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8831   -3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3503   -2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3540   -4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8212   -3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8249   -4.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2847   -2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -3.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    4.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    3.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -2.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  6
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 14 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 33 35  2  0
 12 36  2  0
  4 37  2  0
  2 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 38 43  2  0
 41 34  1  0
M  END
>  <Name>  (356) 
Rakicidin A

>  <URL>  (356) 
https://mibig.secondarymetabolites.org/repository/BGC0001328/

>  <smiles>  (356) 
CN(CC(N[C@@H]([C@@H](C(N)=O)O)C(OC([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(N1)=O)=O)=O)C(/C=C/C1=C)=O

$$$$
Rakicidin B
     RDKit          2D

 44 44  0  0  0  0  0  0  0  0999 V2000
    5.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    5.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    7.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    5.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    5.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4666    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4703   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9375   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9412   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4084   -1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4121   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8794   -2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8831   -3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3503   -2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3540   -4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8212   -3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8249   -4.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2921   -4.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3614   -6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -3.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    4.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    3.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -2.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  6
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 14 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 34 36  2  0
 12 37  2  0
  4 38  2  0
  2 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 39 44  2  0
 42 35  1  0
M  END
>  <Name>  (357) 
Rakicidin B

>  <URL>  (357) 
https://mibig.secondarymetabolites.org/repository/BGC0001328/

>  <smiles>  (357) 
CN(CC(N[C@@H]([C@@H](C(N)=O)O)C(OC([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(N1)=O)=O)=O)C(/C=C/C1=C)=O

$$$$
nisin A
     RDKit          2D

229236  0  0  0  0  0  0  0  0999 V2000
   28.6714  -12.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3676  -11.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3580  -10.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6522   -9.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0541   -9.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5272   -8.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0156   -8.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4195   -6.7028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7475   -5.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9316   -4.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6134   -4.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3550   -3.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1899   -3.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6938   -4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3528   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2945   -3.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3710   -5.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8979   -7.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0056   -8.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6777  -10.0814    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2352  -11.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0490  -13.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6668  -13.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4710  -12.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4806  -15.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0985  -15.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9122  -17.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6764  -16.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4902  -17.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1081  -18.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6860  -18.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4998  -19.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6956  -20.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1177  -20.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9314  -21.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0682  -17.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4096   -7.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9995   -5.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (358) 
nisin A

>  <URL>  (358) 
https://mibig.secondarymetabolites.org/repository/BGC0000535/

>  <smiles>  (358) 
CCC(C)C1C(=O)NC(=C)C(=O)NC(C(=O)NC(CSCC(C(=O)N1)NC(=O)/C(=C/C)/NC(=O)C(C(C)CC)N)C(=O)NC2C(SCC(NC(=O)CNC(=O)C3CCCN3C2=O)C(=O)NC(CCCCN)C(=O)NC4C(SCC(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC4=O)C)CC(C)C)CCSC)C(=O)NC(CC(=O)N)C(=O)NC(CCSC)C(=O)NC(CCCCN)C(=O)NC5C(SCC6C(=O)NC(C(=O)NC(CSC(C(C(=O)N6)NC(=O)C(NC5=O)C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(CC7=CNC=N7)C(=O)NC(C(C)C)C(=O)NC(=C)C(=O)NC(CCCCN)C(=O)O)CC8=CNC=N8)C)C)C)CC(C)C

$$$$
SW-163C
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M  END
>  <Name>  (359) 
SW-163C

>  <URL>  (359) 
https://mibig.secondarymetabolites.org/repository/BGC0000434/

>  <smiles>  (359) 
C[C@H]1C[C@]11N(C)C(=O)[C@@H]2CSSC[C@H](N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC1=O)NC(=O)C1=C(O)C=C3C=CC=CC3=N1)C(=O)N(C)[C@]1(C[C@@H]1C)C(=O)OC[C@@H](NC(=O)C1=C(O)C=C3C=CC=CC3=N1)C(=O)N[C@@H](C)C(=O)N2C

$$$$
SW-163D
     RDKit          2D

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M  END
>  <Name>  (360) 
SW-163D

>  <URL>  (360) 
https://mibig.secondarymetabolites.org/repository/BGC0000434/

>  <smiles>  (360) 
CSC1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)C1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)C1=C(O)C=C2C=CC=CC2=N1)NC(=O)C1=C(O)C=C2C=CC=CC2=N1

$$$$
SW-163E
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M  END
>  <Name>  (361) 
SW-163E

>  <URL>  (361) 
https://mibig.secondarymetabolites.org/repository/BGC0000434/

>  <smiles>  (361) 
CCSC1SC[C@@H]2N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]3(C[C@@H]3C)N(C)C(=O)C1N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@]1(C[C@@H]1C)N(C)C2=O)NC(=O)C1=C(O)C=C2C=CC=CC2=N1)NC(=O)C1=C(O)C=C2C=CC=CC2=N1

$$$$
SW-163F
     RDKit          2D

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M  END
>  <Name>  (362) 
SW-163F

>  <URL>  (362) 
https://mibig.secondarymetabolites.org/repository/BGC0000434/

>  <smiles>  (362) 
C[C@H]1C[C@@]12C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@H]3[C@H](SC[C@@H](C(=O)N2C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@]4(C[C@@H]4C)N(C3=O)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)SC(C)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O

$$$$
SW-163G
     RDKit          2D

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M  END
>  <Name>  (363) 
SW-163G

>  <URL>  (363) 
https://mibig.secondarymetabolites.org/repository/BGC0000434/

>  <smiles>  (363) 
CCC(C)S[C@@H]1[C@H]2C(=O)N([C@]3(C[C@@H]3C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N([C@@H](CS1)C(=O)N([C@]4(C[C@@H]4C)C(=O)OC[C@H](C(=O)N[C@H](C(=O)N2C)C)NC(=O)C5=NC6=CC=CC=C6C=C5O)C)C)C)NC(=O)C7=NC8=CC=CC=C8C=C7O)C

$$$$
tobramycin
     RDKit          2D

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   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  5  8  1  1
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 12 17  1  6
 11 18  1  1
 10 19  1  6
  4 20  1  6
  3 21  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  1
 28 29  1  0
 25 30  1  6
 23 31  1  6
  2 32  1  6
  6  1  1  0
 14  9  1  0
 27 22  1  0
M  END
>  <Name>  (364) 
tobramycin

>  <URL>  (364) 
https://mibig.secondarymetabolites.org/repository/BGC0000719/

>  <smiles>  (364) 
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N

$$$$
coronafacic acid
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 12  3  1  0
  9  5  1  0
M  END
>  <Name>  (365) 
coronafacic acid

>  <URL>  (365) 
https://mibig.secondarymetabolites.org/repository/BGC0000041/

>  <smiles>  (365) 
CC[C@@H]1C[C@H]2[C@H](CCC2=O)C(=C1)C(=O)O

$$$$
verruculogen
     RDKit          2D

 37 42  0  0  0  0  0  0  0  0999 V2000
   -0.7281   12.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824   11.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320   10.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    8.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899    7.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7015    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511    6.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923    8.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8427    9.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3473    9.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4884   10.9435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6388   12.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4013    5.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    6.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    7.8428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    8.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    5.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    6.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    2.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   11.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 18 22  1  0
 16 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
  2 37  1  0
 20  4  1  0
 15  5  1  0
 11  6  1  0
 34 14  1  0
 33 23  1  0
 30 26  1  0
M  END
>  <Name>  (366) 
verruculogen

>  <URL>  (366) 
https://mibig.secondarymetabolites.org/repository/BGC0000356/

>  <smiles>  (366) 
CC(=CC1N2C3=C(C=CC(=C3)OC)C4=C2C(CC(OO1)(C)C)N5C(=O)C6CCCN6C(=O)C5(C4O)O)C

$$$$
fumitremorgin B
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.9021   12.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589   10.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   10.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    8.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    7.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    8.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114    7.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    8.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399    9.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   11.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   12.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    2.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    7.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    8.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    7.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   10.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  1
 27 30  1  1
 16 31  1  6
 31 32  2  3
 32 33  1  0
 32 34  1  0
  2 35  1  0
 15  5  1  0
 11  6  1  0
 28 14  1  0
 27 17  1  0
 24 20  1  0
M  END
>  <Name>  (367) 
fumitremorgin B

>  <URL>  (367) 
https://mibig.secondarymetabolites.org/repository/BGC0000356/

>  <smiles>  (367) 
CC(=CCN1C2=C(C=CC(=C2)OC)C3=C1[C@@H](N4C(=O)[C@@H]5CCCN5C(=O)[C@@]4([C@H]3O)O)C=C(C)C)C

$$$$
fumitremorgin c
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.0684    7.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    7.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    8.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    7.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399    9.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    8.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114    7.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   11.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4683   12.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271    8.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  4  3  1  6
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  1  0
  2 28  1  0
  9  4  1  0
 21  5  1  0
 17  8  1  0
 16 12  1  0
 25 19  1  0
M  END
>  <Name>  (368) 
fumitremorgin c

>  <URL>  (368) 
https://mibig.secondarymetabolites.org/repository/BGC0000356/

>  <smiles>  (368) 
CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C

$$$$
tryprostatin A
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.5981   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858   -8.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6776   -8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895   -7.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -8.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  2  0
 11 19  2  0
  7 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 22  6  1  0
 17  9  1  0
 16 15  1  0
 28 20  1  0
M  END
>  <Name>  (369) 
tryprostatin A

>  <URL>  (369) 
https://mibig.secondarymetabolites.org/repository/BGC0000356/

>  <smiles>  (369) 
C/C(C)=C/CC1=C(CC2NC(C(CCC3)N3C2=O)=O)C4=C(N1)C=C(OC)C=C4

$$$$
tryprostatin B
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -2.5981   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -6.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   -7.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6776   -8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -8.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -8.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  6 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
 13  5  1  0
 12  7  1  0
 25 15  1  0
 22 18  1  0
M  END
>  <Name>  (370) 
tryprostatin B

>  <URL>  (370) 
https://mibig.secondarymetabolites.org/repository/BGC0000356/

>  <smiles>  (370) 
CC(=CCC1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C

$$$$
demethoxyfumitremorgin C
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -3.6406   -6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -5.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -8.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -7.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177   -9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4813   -7.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -6.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -4.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  4  3  1  1
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
  2 26  1  0
  9  4  1  0
 25  5  1  0
 17  8  1  0
 16 12  1  0
 24 19  1  0
M  END
>  <Name>  (371) 
demethoxyfumitremorgin C

>  <URL>  (371) 
https://mibig.secondarymetabolites.org/repository/BGC0000356/

>  <smiles>  (371) 
CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=CC=CC=C5N2)C

$$$$
brevianamide F
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8525    1.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6025   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0697   -0.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5332   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5295   -3.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0623   -2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5988   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  7 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 11  1  1  0
 10  3  1  0
 21 13  1  0
 21 16  1  0
M  END
>  <Name>  (372) 
brevianamide F

>  <URL>  (372) 
https://mibig.secondarymetabolites.org/repository/BGC0000356/

>  <smiles>  (372) 
C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43

$$$$
pentalenolactone
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -2.7968   -3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9879    0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367   -0.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3070    0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1502    1.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4860    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2801    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650    2.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9531    4.2081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6915    2.2773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  9 10  1  0
  7 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
  9  2  1  0
  7  3  1  0
  6 17  1  6
 13 11  1  0
M  END
>  <Name>  (373) 
pentalenolactone

>  <URL>  (373) 
https://mibig.secondarymetabolites.org/repository/BGC0000678/

>  <smiles>  (373) 
C[C@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]4(CO4)C(=O)OC3)C(=O)O

$$$$
collismycin A
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  1  0
 11  3  1  0
 17 12  1  0
M  END
>  <Name>  (374) 
collismycin A

>  <URL>  (374) 
https://mibig.secondarymetabolites.org/repository/BGC0000973/

>  <smiles>  (374) 
COC1=C(/C(=C\\N=O)/NC(=C1)C2=CC=CC=N2)SC

$$$$
chelocardin
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
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   -4.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 17 23  1  1
 16 24  1  0
 15 25  1  0
 25 26  2  0
 25 27  1  0
 12 28  1  6
  8 29  1  0
  3 30  1  0
  7  2  1  0
 21  4  1  0
 20  9  1  0
 17 11  1  0
M  END
>  <Name>  (375) 
chelocardin

>  <URL>  (375) 
https://mibig.secondarymetabolites.org/repository/BGC0000208/

>  <smiles>  (375) 
CC1=C(C2=C(C=C1)C(=C3C[C@H]4[C@H](C(=O)C(=C([C@]4(C(=O)C3=C2O)O)O)C(=O)C)N)C)O

$$$$
anabaenopeptin
     RDKit          2D

 61 63  0  0  0  0  0  0  0  0999 V2000
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 22 23  1  0
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 25 26  1  0
 22 27  1  6
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 32 35  1  0
 21 36  1  0
 18 37  1  6
 37 38  1  0
 37 39  1  0
 14 40  1  6
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 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  1
 45 46  1  0
 46 47  1  0
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 48 49  2  3
 49 50  1  0
 49 51  1  0
 44 52  1  0
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 52 54  1  0
  6 55  1  6
 55 56  1  0
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 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 25  2  1  0
 34 29  1  0
 61 56  1  0
M  END
>  <Name>  (376) 
anabaenopeptin

>  <URL>  (376) 
https://mibig.secondarymetabolites.org/repository/BGC0000301/

>  <smiles>  (376) 
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCC2=CC=C(C=C2)O)C)C(C)C)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC3=CC=CC=C3

$$$$
psymberin
     RDKit          2D

 43 45  0  0  0  0  0  0  0  0999 V2000
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    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  1
 13 15  1  0
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 11  6  1  0
 22 17  1  0
M  END
>  <Name>  (377) 
psymberin

>  <URL>  (377) 
https://mibig.secondarymetabolites.org/repository/BGC0001110/

>  <smiles>  (377) 
CC1=C(C=C(C2=C1C[C@@H](OC2=O)[C@H](C)[C@H](C[C@@H]3C([C@@H](C[C@H](O3)[C@@H](NC(=O)[C@H](C(CC(=C)C)OC)O)OC)O)(C)C)O)O)O

$$$$
nosperin
     RDKit          2D

 38 39  0  0  0  0  0  0  0  0999 V2000
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   -4.6110    8.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    7.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    9.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2810   10.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7224   10.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828   12.1525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   12.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   14.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   14.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409   13.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   13.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   11.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   14.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   13.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   15.1781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5153   12.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3128   10.1623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    4.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 21 33  2  0
 10 34  2  0
  7 35  1  1
 35 36  1  0
  7 37  1  0
  5 38  2  0
 37  2  1  0
 26 22  1  0
M  END
>  <Name>  (378) 
nosperin

>  <URL>  (378) 
https://mibig.secondarymetabolites.org/repository/BGC0001071/

>  <smiles>  (378) 
C[C@@H]1[C@H](C)C(C[C@@]([C@H](O)C(N/C=C/C(CO)[C@@H](O)C(C)C(N2CCC[C@H]2[C@H](O)CC(N)=O)=O)=O)(OC)O1)=C

$$$$
disgocidine
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (379) 
disgocidine

>  <URL>  (379) 
https://mibig.secondarymetabolites.org/repository/BGC0001147/

>  <smiles>  (379) 


$$$$
distamycin
     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -5.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -7.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -7.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -6.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -9.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578  -10.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -9.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766  -10.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949  -11.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766  -13.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032  -12.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032  -11.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167  -13.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599  -15.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0870  -13.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3006  -13.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6709  -13.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8844  -14.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7276  -15.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2547  -13.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131  -14.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -8.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890    3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    4.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 20 31  1  0
 12 32  1  0
  4 33  1  0
 33 34  1  0
 34 35  2  0
  6  2  1  0
 14 10  1  0
 22 18  1  0
M  END
>  <Name>  (380) 
distamycin

>  <URL>  (380) 
https://mibig.secondarymetabolites.org/repository/BGC0001147/

>  <smiles>  (380) 
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC=O

$$$$
congocidine
     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -5.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -7.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -7.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -6.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -9.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578  -10.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -9.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766  -10.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438  -11.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074  -12.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037  -13.6267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746  -12.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -8.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890    3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    3.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    5.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    7.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7296    5.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12 23  1  0
  4 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
  6  2  1  0
 14 10  1  0
M  END
>  <Name>  (381) 
congocidine

>  <URL>  (381) 
https://mibig.secondarymetabolites.org/repository/BGC0001147/

>  <smiles>  (381) 
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CN=C(N)N

$$$$
bottromycin A2
     RDKit          2D

 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.1569  -15.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069  -13.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151  -13.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032  -12.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023  -11.6103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170  -12.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842  -12.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627  -14.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9108  -12.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9145  -11.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2264   -9.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7243   -9.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7628   -8.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -7.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -7.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -7.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -8.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387  -10.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408  -10.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024   -5.6404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604   -4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819   -3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454   -2.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5399   -2.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4614   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7194   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0559   -0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3139   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6504   -0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7289   -2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4709   -3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1344   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -1.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464    1.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    3.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    3.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314    3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    4.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595    5.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971    4.2913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969   -5.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3779   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0159   -6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0334   -6.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3291   -6.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -5.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6656   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0101   -4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2510  -12.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5090  -11.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3295  -13.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
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 26 27  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 25 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 37 43  1  0
 43 44  2  0
 44 45  1  0
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 46 47  1  0
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 52 53  1  0
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 52 55  1  0
 10 56  1  0
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 56 58  1  0
  6  2  1  0
 18  5  1  0
 33 28  1  0
 47 43  1  0
M  END
>  <Name>  (382) 
bottromycin A2

>  <URL>  (382) 
https://mibig.secondarymetabolites.org/repository/BGC0000469/

>  <smiles>  (382) 
CC1CCN2C1C(=O)NC(C(=O)NC(C(=NCC2=O)NC(C(=O)NC(C(C)C3=CC=CC=C3)C(=O)NC(CC(=O)OC)C4=NC=CS4)C(C)(C)C)C(C)(C)C)C(C)C

$$$$
siomycin
     RDKit          2D

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M  CHG  2 115  -1 123   1
M  END
>  <Name>  (383) 
siomycin

>  <URL>  (383) 
https://mibig.secondarymetabolites.org/repository/BGC0000611/

>  <smiles>  (383) 
C/C=C/1\C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(C(=O)NC7(CCC(=NC7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C(C)C)C(=C5)C(C)OC(=O)CCCCC(=O)[O-])C)C(C)(C(C)O)O.[Na+]

$$$$
Aeruginosin 98-A
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (384) 
Aeruginosin 98-A

>  <URL>  (384) 
https://mibig.secondarymetabolites.org/repository/BGC0000298/

>  <smiles>  (384) 


$$$$
Aeruginosin 98-B
     RDKit          2D

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    3.0000    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -7.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -9.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316  -10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950  -10.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097  -11.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979  -12.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713  -13.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434  -12.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126  -13.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -7.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 11 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  2  0
 29 32  1  0
  5 33  1  1
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 41 44  1  0
 36 45  1  1
 16  8  1  0
 14  9  1  0
 43 38  1  0
M  END
>  <Name>  (385) 
Aeruginosin 98-B

>  <URL>  (385) 
https://mibig.secondarymetabolites.org/repository/BGC0000298/

>  <smiles>  (385) 
CC[C@@H](C)[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)[C@@H](CC3=CC=C(C=C3)O)O

$$$$
Aeruginosin 98-C
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (386) 
Aeruginosin 98-C

>  <URL>  (386) 
https://mibig.secondarymetabolites.org/repository/BGC0000298/

>  <smiles>  (386) 


$$$$
cylindrospermopsin
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    2.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    2.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    5.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    5.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    4.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    4.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    6.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    7.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    9.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    7.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9784   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  6
  3 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 12  2  1  0
 13  5  1  0
 13  9  1  0
 22 15  1  0
M  END
>  <Name>  (387) 
cylindrospermopsin

>  <URL>  (387) 
https://mibig.secondarymetabolites.org/repository/BGC0000980/

>  <smiles>  (387) 
C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=NC[C@H]1N23)[C@@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O

$$$$
hatomarubigin
     RDKit          2D

 51 58  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 29 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  1
 42 47  1  1
 27 48  1  0
 48 49  1  0
 15 50  1  0
  4 51  1  6
  7  2  1  0
 11  5  1  0
 20 10  1  0
 19 14  1  0
 30 25  1  0
 36 28  1  0
 41 34  1  0
 45 40  1  0
M  END
>  <Name>  (388) 
hatomarubigin

>  <URL>  (388) 
https://mibig.secondarymetabolites.org/repository/BGC0000232/

>  <smiles>  (388) 
C[C@@H]1C[C@@H](C2=C(C1)C=CC3=C2C(=O)C4=C(C(=CC(=C4C3=O)OC)CC5=CC(=C6C(=C5O)C(=O)C7=C(C6=O)C=CC8=C7[C@H](C[C@H](C8)C)O)OC)O)O

$$$$
barbamide
     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -5.3529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -6.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -7.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -6.5665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -6.4952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -7.9952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -4.9952    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  4 23  1  0
 23 24  1  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 17 12  1  0
 22 18  1  0
M  END
>  <Name>  (389) 
barbamide

>  <URL>  (389) 
https://mibig.secondarymetabolites.org/repository/BGC0000962/

>  <smiles>  (389) 
CC(C/C(=C\\C(=O)N(C)C(CC1=CC=CC=C1)C2=NC=CS2)/OC)C(Cl)(Cl)Cl

$$$$
kanamycin
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (390) 
kanamycin

>  <URL>  (390) 
https://mibig.secondarymetabolites.org/repository/BGC0000704/

>  <smiles>  (390) 
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N

$$$$
capsular polysaccharide
     RDKit          2D

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M  END
>  <Name>  (391) 
capsular polysaccharide

>  <URL>  (391) 
https://mibig.secondarymetabolites.org/repository/BGC0000747/

>  <smiles>  (391) 
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)O)O)CO)CO)O)O

$$$$
hexadehydroastechrome
     RDKit          2D

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   -7.8555    8.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1673   10.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5377   11.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3809   12.5505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9136   12.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1636   11.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   11.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   12.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6636   14.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1636   14.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9136   15.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4136   18.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1996    5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7730    5.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8255    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0383    4.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1170    7.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    5.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    6.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 21 37  2  0
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 38 39  2  0
 39 40  1  0
 40 41  2  0
 39 42  1  0
 37 43  1  0
 43 44  1  0
 18 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  1  0
 60 62  2  0
 47 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
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 63 69  1  0
 69 70  1  0
 15 71  2  0
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 73 74  1  0
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 73 76  1  0
 71 77  1  0
 77 78  1  0
  2 79  1  0
 10  5  1  0
 13  9  1  0
 74 16  1  0
 40 20  1  0
 27 23  1  0
 31 26  1  0
 66 46  1  0
 53 49  1  0
 57 52  1  0
M  END
>  <Name>  (392) 
hexadehydroastechrome

>  <URL>  (392) 
https://mibig.secondarymetabolites.org/repository/BGC0000372/

>  <smiles>  (392) 
C=C(/C=C/C1=CC=CC2=C1NC=C2CC(N3O[Fe](ON4C(CC5=CNC6=C5C=CC=C6/C=C/C(C)=C)=C(N=C(C4=O)C)OC)ON7C(CC8=CNC9=C8C=CC=C9/C=C/C(C)=C)=C(N=C(C7=O)C)OC)=C(N=C(C3=O)C)OC)C

$$$$
terezine D
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.8876   -9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -8.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -6.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  9  2  1  0
 15 11  1  0
 19 14  1  0
M  END
>  <Name>  (393) 
terezine D

>  <URL>  (393) 
https://mibig.secondarymetabolites.org/repository/BGC0000372/

>  <smiles>  (393) 
C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CNC3=C2C=CC=C3CC=C(C)C

$$$$
astechrome
     RDKit          2D

 79 87  0  0  0  0  0  0  0  0999 V2000
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7730    5.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9702    7.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9665    9.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7165   10.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1837   10.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9243    8.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7676   10.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3972   10.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2404   12.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4540   13.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2972   14.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5107   15.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1996    5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1673   10.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5377   11.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3809   12.5505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9136   12.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9136   15.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9136   18.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4136   18.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5115    7.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1996    5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7730    5.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8255    4.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0383    4.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7086    9.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8699   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    7.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757    7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904    6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170    7.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107    5.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    6.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 25 26  1  0
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 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
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 40 41  1  0
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 40 43  1  0
 38 44  1  0
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 46 47  1  0
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 49 50  1  0
 50 51  2  0
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 54 55  1  0
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 59 60  1  0
 60 61  2  0
 61 62  1  0
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 64 65  1  0
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 16 72  2  0
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 75 76  2  0
 74 77  1  0
 72 78  1  0
 78 79  1  0
 11  6  1  0
 14 10  1  0
 75 17  1  0
 41 21  1  0
 28 24  1  0
 32 27  1  0
 67 47  1  0
 54 50  1  0
 58 53  1  0
M  END
>  <Name>  (394) 
astechrome

>  <URL>  (394) 
https://mibig.secondarymetabolites.org/repository/BGC0000372/

>  <smiles>  (394) 
C/C(C)=C\\CC1=CC=CC2=C1NC=C2CC(N3O[Fe](ON4C(CC5=CNC6=C5C=CC=C6C/C=C(C)\\C)=C(N=C(C4=O)C)OC)ON7C(CC8=CNC9=C8C=CC=C9C/C=C(C)\\C)=C(N=C(C7=O)C)OC)=C(N=C(C3=O)C)OC

$$$$
clavulanic acid
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -4.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -2.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
  6 12  1  6
 12 13  2  0
 12 14  1  0
  4  1  1  0
 11  2  1  0
M  END
>  <Name>  (395) 
clavulanic acid

>  <URL>  (395) 
https://mibig.secondarymetabolites.org/repository/BGC0000844/

>  <smiles>  (395) 
C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O

$$$$
kasugamycin
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 12 17  1  0
 11 18  1  0
 10 19  1  0
  5 20  1  0
  3 21  1  0
 21 22  2  3
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
  7  2  1  0
 14  9  1  0
M  END
>  <Name>  (396) 
kasugamycin

>  <URL>  (396) 
https://mibig.secondarymetabolites.org/repository/BGC0000707/

>  <smiles>  (396) 
CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N

$$$$
A-74528
     RDKit          2D

 41 47  0  0  0  0  0  0  0  0999 V2000
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  0
 17 29  1  1
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 13 38  1  0
 11 39  1  0
  9 40  1  0
  3 41  1  1
 26  2  1  0
 18  4  1  0
 17  8  1  0
 15 10  1  0
 16 21  1  6
 26 19  1  0
 36 30  1  0
M  END
>  <Name>  (397) 
A-74528

>  <URL>  (397) 
https://mibig.secondarymetabolites.org/repository/BGC0000190/

>  <smiles>  (397) 
C[C@H]1[C@@H]([C@H]2CC(=O)C3=C(C4=C(C=C(C=C4[C@@H]5[C@]3([C@H]2C6=C(C5=O)C(=CC(=C16)O)O)CC7=CC(=O)C=C(O7)O)O)O)O)O

$$$$
sporolide
     RDKit          2D

 37 43  0  0  0  0  0  0  0  0999 V2000
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9121    3.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8347    5.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3430    5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    6.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9695    6.2740    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    7.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632    7.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4448    6.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5744    7.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241    9.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2929    6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    5.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    4.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0406    3.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    2.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5282    3.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    4.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341    2.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9164    2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    3.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265    1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0183    1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    0.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  1
 27 28  1  0
 14 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
  3  1  1  0
 26  3  1  0
 31  1  1  0
 31  8  1  0
 29 10  1  0
 36 10  1  0
 19 13  1  0
M  END
>  <Name>  (398) 
sporolide

>  <URL>  (398) 
https://mibig.secondarymetabolites.org/repository/BGC0000150/

>  <smiles>  (398) 
[H]C12OC11C(=O)C(C)=C3OC45C(O)C6=C(C(Cl)=C(C=C6)[C@@]([H])(O)COC(=O)[C@]1([H])OC)C4(OC23O)C([H])(O)CC5([H])O

$$$$
pactamycin
     RDKit          2D

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -7.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -8.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -8.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -7.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -7.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -5.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203  -10.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068  -10.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795  -10.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -8.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -9.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675  -10.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -9.8961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -8.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138  -10.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -7.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -8.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -8.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905  -11.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987  -11.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171  -10.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886  -12.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968  -12.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703  -13.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -5.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 16 20  1  0
 20 21  1  1
 20 22  1  0
 16 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 15 29  1  1
 14 30  1  6
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 13 40  1  1
  7  2  1  0
 17 13  1  0
 36 31  1  0
M  END
>  <Name>  (399) 
pactamycin

>  <URL>  (399) 
https://mibig.secondarymetabolites.org/repository/BGC0000118/

>  <smiles>  (399) 
CC1=C(C(=CC=C1)O)C(=O)OC[C@]2([C@H]([C@@H]([C@]([C@@]2(C)O)([C@H](C)O)NC(=O)N(C)C)N)NC3=CC=CC(=C3)C(=O)C)O

$$$$
Actinorhodin
     RDKit          2D

 46 51  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7500  -19.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 25 30  1  1
 30 31  1  0
 31 32  2  0
 31 33  1  0
 23 34  1  6
 21 35  1  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  1
 41 42  1  0
 42 43  2  0
 42 44  1  0
 36 45  1  0
  4 46  1  0
 40  2  1  0
 37  3  1  0
 11  5  1  0
 19 13  1  0
 28 17  1  0
 27 22  1  0
M  END
>  <Name>  (400) 
Actinorhodin

>  <URL>  (400) 
https://mibig.secondarymetabolites.org/repository/BGC0000194/

>  <smiles>  (400) 
C[C@@H]1C2=C(C3=C(C(=O)C=C(C3=O)C4=CC(=O)C5=C(C4=O)C(=C6[C@H](O[C@@H](CC6=C5O)CC(=O)O)C)O)C(=C2C[C@H](O1)CC(=O)O)O)O

$$$$
mersacidin
     RDKit          2D

125126  0  0  0  0  0  0  0  0999 V2000
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   17.9515  -46.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4842  -47.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4805  -46.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -14.2894    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -14.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  5 12  1  1
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 13 14  2  0
 13 15  1  0
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 21 22  1  1
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 23 24  1  0
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 21 27  1  0
 27 28  1  0
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 30 32  1  0
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 36 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  6
 42 43  1  0
 43 44  1  0
 43 45  1  0
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 46 47  1  0
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 49 50  1  1
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 49 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
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 59 60  2  0
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 82 83  2  0
 84 82  1  1
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 89 91  1  0
 91 92  1  1
 92 93  1  0
 93 94  1  0
 93 95  1  0
 91 96  1  0
 96 97  1  0
 97 98  2  0
 97 99  1  0
 99100  1  6
100101  1  0
 99102  1  0
102103  1  0
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103105  1  0
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119120  1  0
120121  2  0
120122  1  0
122123  1  0
123124  1  0
122125  1  1
 88 84  1  0
112107  1  0
M  END
>  <Name>  (401) 
mersacidin

>  <URL>  (401) 
https://mibig.secondarymetabolites.org/repository/BGC0000527/

>  <smiles>  (401) 
CC[C@H](C)[C@@H](C(=O)NC(=C)S)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)C(=C)NC(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC)NC(=O)[C@H](CS)N

$$$$
actinomycin
     RDKit          2D

 90 96  0  0  0  0  0  0  0  0999 V2000
    3.6747   10.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   10.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   10.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    9.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258    8.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734   10.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096   11.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   12.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   11.7483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999   13.7790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4917   13.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1018   14.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9871   15.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   15.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   16.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   17.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   17.2993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   17.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   17.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   18.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   16.4112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   15.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   13.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   13.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763   12.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080   15.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   14.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0233   17.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723   17.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   18.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    9.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   10.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    8.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    8.7648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    8.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    7.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376    9.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    9.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508   10.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   12.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104   12.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   11.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236   13.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1756    8.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7314    7.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2159    7.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7624    7.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2780    8.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0390    4.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9765    4.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6400    5.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    5.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0149    6.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    3.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    2.3943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2212    0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108    0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165   -1.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530   -2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -3.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0483   -3.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -4.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566   -3.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4749   -2.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935   -1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965    0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142    1.8027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002    3.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7402   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147    0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1094   -1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6005    4.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    4.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853    6.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    6.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3586    4.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1042   10.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 21 29  1  0
 17 30  1  0
  7 31  1  0
 31 32  1  0
 31 33  1  0
  3 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 40 43  1  0
 39 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 50 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  2  0
 76 80  1  0
 80 81  1  0
 80 82  1  0
 66 83  1  0
 62 84  1  0
 61 85  1  0
 85 86  1  0
 85 87  1  0
 57 88  1  0
 49 89  1  0
 46 90  1  0
 25  2  1  0
 14 10  1  0
 42 37  1  0
 52 38  1  0
 51 45  1  0
 78 56  1  0
 73 69  1  0
M  END
>  <Name>  (402) 
actinomycin

>  <URL>  (402) 
https://mibig.secondarymetabolites.org/repository/BGC0000296/

>  <smiles>  (402) 
CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C

$$$$
Valinomycin
     RDKit          2D

 78 78  0  0  0  0  0  0  0  0999 V2000
   10.1053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9518   -1.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863   -2.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4524   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920   -5.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7411   -6.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314   -6.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   -7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -9.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943   -8.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -8.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548   -9.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432   -8.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3026   -7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314   -6.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4956   -7.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5920   -5.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4524   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0863   -2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4959   -3.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4746   -1.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4746    1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9518    1.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0863    2.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    8.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7548    9.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    8.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    7.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5314    6.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    7.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920    5.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4524    4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0863    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4959    3.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    1.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514    5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505    4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514    6.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526    8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026   10.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   10.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0505    4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8553    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7514   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990  -10.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0526   -8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026  -10.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -8.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514   -5.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7514   -6.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505   -4.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 50 52  1  0
 42 53  1  0
 53 54  1  0
 53 55  1  0
 38 56  1  0
 56 57  1  0
 56 58  1  0
 34 59  1  0
 30 60  1  0
 60 61  1  0
 60 62  1  0
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 63 64  1  0
 63 65  1  0
 22 66  1  0
 66 67  1  0
 66 68  1  0
 18 69  1  0
 14 70  1  0
 70 71  1  0
 70 72  1  0
 10 73  1  0
 73 74  1  0
 73 75  1  0
  6 76  1  0
 76 77  1  0
 76 78  1  0
 49  2  1  0
M  END
>  <Name>  (403) 
Valinomycin

>  <URL>  (403) 
https://mibig.secondarymetabolites.org/repository/BGC0000453/

>  <smiles>  (403) 
CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C

$$$$
sirodesmin
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9964    1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    1.1401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3933    0.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -3.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270   -6.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -5.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6488   -4.6771    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937   -5.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937   -3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4072   -3.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4072   -6.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307   -7.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6979   -7.6290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -0.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 21 27  1  1
 27 28  1  0
 10 29  1  6
  3 30  1  0
  3 31  1  0
  7  2  1  0
 11  6  1  0
 18  9  1  0
 22 17  1  0
 24 17  1  0
M  END
>  <Name>  (404) 
sirodesmin

>  <URL>  (404) 
https://mibig.secondarymetabolites.org/repository/BGC0001044/

>  <smiles>  (404) 
C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@@]45N3C(=O)[C@@](S4)(N(C5=O)C)CO)O)(C)C

$$$$
hitachimycin
     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
    3.7977    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    6.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    7.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    9.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    9.8123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    9.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   10.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    8.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    7.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   11.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   12.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   13.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065   13.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102   12.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   11.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  6
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 12 32  1  1
  7 33  1  0
  6 34  1  6
 34 35  1  0
  2 25  1  0
  8  4  1  0
 31 26  1  0
M  END
>  <Name>  (405) 
hitachimycin

>  <URL>  (405) 
https://mibig.secondarymetabolites.org/repository/BGC0001194/

>  <smiles>  (405) 
C/C/1=C/[C@H]2C[C@@H](C(=C2C(=O)C[C@H](CC/C=C/C[C@@H](NC(=O)/C=C\C=C1)C3=CC=CC=C3)O)O)OC

$$$$
aspirochlorine
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.3789    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.4463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    5.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450    5.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602    3.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015    6.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2754    4.6384    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 15 19  1  0
 14 20  1  0
 11 21  1  0
 21 22  1  0
 10  3  1  0
 22  6  1  0
 10 18  1  6
 17 12  1  0
M  END
>  <Name>  (406) 
aspirochlorine

>  <URL>  (406) 
https://mibig.secondarymetabolites.org/repository/BGC0001123/

>  <smiles>  (406) 
CON1C(=O)[C@H]2NC(=O)[C@@]13[C@H](C4=CC(=C(C=C4O3)O)Cl)SS2

$$$$
Caryoynencin
     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (407) 
Caryoynencin

>  <URL>  (407) 
https://mibig.secondarymetabolites.org/repository/BGC0000892/

>  <smiles>  (407) 
C#CC#CC#CC#C/C=C/C=C/C(CCCCC(=O)O)O

$$$$
thiostrepton
     RDKit          2D

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M  END
>  <Name>  (408) 
thiostrepton

>  <URL>  (408) 
https://mibig.secondarymetabolites.org/repository/BGC0000614/

>  <smiles>  (408) 
CCC(C)C1C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC23CCC(=NC2C4=CSC(=N4)C(C(OC(=O)C5=NC6=C(C=CC(C6O)N1)C(=C5)C(C)O)C)NC(=O)C7=CSC(=N7)C(NC(=O)C8CSC(=N8)/C(=C\C)/NC(=O)C(NC(=O)C9=CSC3=N9)C(C)O)C(C)(C(C)O)O)C1=NC(=CS1)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C)C

$$$$
salinomycin
     RDKit          2D

 53 57  0  0  0  0  0  0  0  0999 V2000
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   -2.0766    2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267    3.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304    2.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706    0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7378    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071   -1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3472   -3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2780   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2817   -3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7489   -2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415   -0.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6722    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1395    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6030    2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013    1.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321    3.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181   -4.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 17 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  1
 23 27  1  0
 27 28  1  0
 23 29  1  6
 12 30  1  6
  7 31  1  6
  5 32  1  6
  3 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  6
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 46 49  1  0
 49 50  2  0
 49 51  1  0
 41 52  1  6
 37 53  1  6
  4  9  1  1
 14  8  1  0
 18 13  1  0
 25 20  1  0
 40 45  1  6
M  END
>  <Name>  (409) 
salinomycin

>  <URL>  (409) 
https://mibig.secondarymetabolites.org/repository/BGC0000144/

>  <smiles>  (409) 
CC[C@H]([C@@H]1[C@H](C[C@H]([C@@]2(O1)C=C[C@H]([C@]3(O2)CC[C@@](O3)(C)[C@H]4CC[C@@]([C@@H](O4)C)(CC)O)O)C)C)C(=O)[C@@H](C)[C@H]([C@H](C)[C@H]5[C@H](CCC(O5)[C@@H](CC)C(=O)O)C)O

$$$$
radicicol
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.6058   -4.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    3.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5269    3.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541   -2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1991   -3.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6949   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3457   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5007   -0.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1516    0.7135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8415   -1.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7179   -4.7615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6626   -4.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -3.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  5  7  1  1
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 16 22  1  0
 15 23  1  0
 23 24  2  0
 23 25  1  0
 25  2  1  0
  6  4  1  0
 19 14  1  0
M  END
>  <Name>  (410) 
radicicol

>  <URL>  (410) 
https://mibig.secondarymetabolites.org/repository/BGC0000134/

>  <smiles>  (410) 
C[C@@H]1C[C@@H]2[C@H](O2)/C=C\C=C\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1

$$$$
Pseudopyronine A
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (411) 
Pseudopyronine A

>  <URL>  (411) 
https://mibig.secondarymetabolites.org/repository/BGC0001285/

>  <smiles>  (411) 


$$$$
Pseudopyronine B
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (412) 
Pseudopyronine B

>  <URL>  (412) 
https://mibig.secondarymetabolites.org/repository/BGC0001285/

>  <smiles>  (412) 


$$$$
lipopolysaccharide
     RDKit          2D

330347  0  0  0  0  0  0  0  0999 V2000
   18.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8405   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5800   -8.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7291   -9.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1386   -8.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3991   -7.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6176  -11.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3572  -13.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5062  -14.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9158  -13.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8463  -10.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -19.4802  -17.6142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.8688  -20.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.6235  -15.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8420  -19.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (413) 
lipopolysaccharide

>  <URL>  (413) 
https://mibig.secondarymetabolites.org/repository/BGC0000775/

>  <smiles>  (413) 
CCCCCCCCCCCCCCCC1[C@H](OC([C@H]([C@@H]1OC(=O)CC(CCCCCCCCCCC)O)O)CO[C@H]2[C@H](C([C@@H](C(O2)CO[C@@]3(CC([C@H](C(O3)C(CO)O)O[C@H]4[C@@H](C([C@@H](C(O4)C(CO)O)OP(=O)(O)OP(=O)(O)OCCN)O[C@@H]5[C@@H](C([C@@H](C(O5)C(CO[C@@H]6[C@@H](C([C@](CO6)(C(CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]7C(C([C@@H](C(O7)CO[C@@H]8C(C([C@H](C(O8)CO)O)O)O)O)O[C@@H]9C(C([C@H](C(O9)CO)O)O)O[C@@H]1C(C([C@@H](C(O1)CO)O[C@@H]1C(C([C@H](C(O1)CO)O)OC1[C@@H](C(C([C@@H](O1)C)O[C@@H]1C(C([C@@H](C(O1)CO)O)O[C@@H]1C(C[C@H](C(O1)C)O)O)O[C@@H]1C(C([C@H](C(O1)CO)O)O)O)O)O)O)O)O[C@@H]1[C@H](C([C@@H](C(O1)CO)O)O)NC(=O)C)O)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CP(=O)(O)O

$$$$
herbimycin
     RDKit          2D

 41 42  0  0  0  0  0  0  0  0999 V2000
   -5.4210    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2152   -3.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5830   -7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
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 17 18  1  0
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 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
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 24 25  1  1
 25 26  1  0
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 14 29  1  0
 10 30  1  6
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 33 35  1  0
  8 36  1  0
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 38 39  1  0
  4 40  1  1
 40 41  1  0
 24  2  1  0
 27 18  1  0
M  END
>  <Name>  (414) 
herbimycin

>  <URL>  (414) 
https://mibig.secondarymetabolites.org/repository/BGC0000074/

>  <smiles>  (414) 
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C/C=C(/C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)\C)OC)OC(=O)N)\C)C)OC)OC

$$$$
cercosporin
     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
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   -5.4545    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1937    5.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358    6.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    6.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156    7.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    7.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329    8.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    6.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0526    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7535    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 21 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 20 30  1  0
 30 31  1  0
 19 32  1  0
 14 33  1  0
 33 34  1  0
 34 35  1  0
  6 36  1  0
  5 37  1  0
 37 38  1  0
  2 39  1  0
 24  4  1  0
 25  7  1  0
 35 11  1  0
 25 12  2  0
 23 13  2  0
 23 18  1  0
M  END
>  <Name>  (415) 
cercosporin

>  <URL>  (415) 
https://mibig.secondarymetabolites.org/repository/BGC0001247/

>  <smiles>  (415) 
C[C@H](CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)CC(C)O)OC)O)OCO3)O)OC)O

$$$$
FK520
     RDKit          2D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -5.1755  -11.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6797  -11.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347  -10.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4832  -11.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832  -11.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347  -10.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -8.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -6.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -5.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406   -4.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203   -3.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -5.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -0.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580   -3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9060   -5.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -6.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843   -8.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070  -10.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5139   -6.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684   -4.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -3.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6570   -1.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560    0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2551    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5541    0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5541   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8531   -1.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8531    1.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9560   -3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369   -2.7169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -1.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4187   -7.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8811   -6.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0806   -8.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3042  -10.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797  -11.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  6
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 31 35  1  6
 30 36  1  1
 29 37  1  1
 37 38  2  0
 39 38  1  1
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  1
 45 46  1  0
 42 47  1  6
 37 48  1  0
 14 49  1  6
 13 50  1  6
 11 51  1  6
 51 52  1  0
  9 53  1  1
 53 54  1  0
  7 55  1  1
  5 56  1  0
 33  3  1  0
 10 15  1  1
 25 20  1  0
 44 39  1  0
M  END
>  <Name>  (416) 
FK520

>  <URL>  (416) 
https://mibig.secondarymetabolites.org/repository/BGC0000994/

>  <smiles>  (416) 
CC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\C

$$$$
ectoine
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
  7  2  1  0
M  END
>  <Name>  (417) 
ectoine

>  <URL>  (417) 
https://mibig.secondarymetabolites.org/repository/BGC0000858/

>  <smiles>  (417) 
CC1=NCC[C@H](N1)C(=O)O

$$$$
capsular polysaccharide
     RDKit          2D

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.8479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -1.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  1  0
  8 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
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 17 22  1  6
 16 23  1  6
 15 24  1  1
  7 25  1  1
  7 26  1  0
 26 27  1  0
 27 28  2  0
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 27 30  1  0
  6 31  1  0
  6 32  1  0
 10  5  1  0
 19 14  1  0
M  END
>  <Name>  (418) 
capsular polysaccharide

>  <URL>  (418) 
https://mibig.secondarymetabolites.org/repository/BGC0000752/

>  <smiles>  (418) 
CCCO[C@@H]1C([C@]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)(O)OP(=O)(O)O)(O)O

$$$$
ikarugamycin
     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229    6.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    7.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    8.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210    8.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    9.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    9.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1912    8.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2238    7.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7613    6.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5563    6.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7220    4.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1119    3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239    2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6235    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3369    2.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0495    5.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3948    4.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7955    6.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  8  9  2  0
 10  9  1  1
 10 11  1  0
 11 12  1  1
 13 12  1  1
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 27 32  1  0
 32 33  2  0
 32 34  1  0
  4 35  1  6
  7  3  1  0
 11  6  1  0
 14 10  1  0
 13 30  1  0
 34 24  1  0
M  END
>  <Name>  (419) 
ikarugamycin

>  <URL>  (419) 
https://mibig.secondarymetabolites.org/repository/BGC0001435/

>  <smiles>  (419) 
CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]3[C@@H]2C[C@@H]\4[C@@H]3C/C=C/C(=O)NCCC[C@H]5C(=O)C(=C(/C=C4)O)C(=O)N5)C

$$$$
ustilagic acid
     RDKit          2D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   19.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 19 27  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 42 46  1  0
 29 47  1  0
 18 48  1  0
 17 49  1  1
 12 50  1  0
 50 51  1  0
 11 52  1  1
 10 53  1  6
  4 54  1  0
 14  9  1  0
 21 16  1  0
M  END
>  <Name>  (420) 
ustilagic acid

>  <URL>  (420) 
https://mibig.secondarymetabolites.org/repository/BGC0001281/

>  <smiles>  (420) 
CCCC(CC(=O)OC1[C@H]([C@@H](C(O[C@H]1O[C@H]2[C@@H](C([C@@H](OC2COC(=O)C)OCC(CCCCCCCCCCCCC(C(=O)O)O)O)O)O)CO)O)O)O

$$$$
fusaridione A
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -5.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3022   -3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842   -2.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9711   -1.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486   -0.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1524    1.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9261   -3.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545   -5.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  2  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  1
 23 24  1  0
 19 25  1  0
 18 26  1  0
  9 27  1  1
 13  4  1  0
 12  7  1  0
 21 17  1  0
M  END
>  <Name>  (421) 
fusaridione A

>  <URL>  (421) 
https://mibig.secondarymetabolites.org/repository/BGC0000992/

>  <smiles>  (421) 
C/C=C/[C@@H]1C=C[C@@H]2C[C@@H](CC[C@H]2[C@]1(C)C(=O)C3=C(N([C@H](C3=O)CO)C)O)C

$$$$
phaseolotoxin
     RDKit          2D

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    9.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.7452   11.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    8.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452    8.4510    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452    6.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7452    9.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2452    8.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
  2 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 21 34  1  6
M  END
>  <Name>  (422) 
phaseolotoxin

>  <URL>  (422) 
https://mibig.secondarymetabolites.org/repository/BGC0000919/

>  <smiles>  (422) 
C[C@H](C(=O)N[C@H](CCCCN=C(N)N)C(=O)O)NC(=O)[C@@H](CCCNP(=O)(N)NS(=O)(=O)O)N

$$$$
pladienolide
     RDKit          2D

 38 39  0  0  0  0  0  0  0  0999 V2000
   13.1028   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8038   -4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8038   -5.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028   -6.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5047   -6.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0047   -6.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7547   -7.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -5.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067   -6.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067   -8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -5.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182    4.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5047   -3.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 17 15  1  1
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  1
 22 31  1  6
 22 32  1  0
 21 33  1  1
 33 34  1  0
 34 35  2  0
 34 36  1  0
 18 37  1  6
  3 38  1  1
  6  8  1  1
 29 17  1  0
M  END
>  <Name>  (423) 
pladienolide

>  <URL>  (423) 
https://mibig.secondarymetabolites.org/repository/BGC0000126/

>  <smiles>  (423) 
CC[C@@H]([C@@H](C)[C@@H]1[C@@H](O1)C[C@H](C)/C=C/C=C(\C)/[C@@H]2[C@H](/C=C/[C@@H]([C@](CC[C@@H](CC(=O)O2)O)(C)O)OC(=O)C)C)O

$$$$
pederin
     RDKit          2D

 35 36  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1758   -1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3249   -2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0644   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6549   -4.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5058   -3.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3944   -5.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244   -7.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -8.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544   -9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358   -5.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263   -5.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3249   -5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5644   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7344   -1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2872    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 17 27  1  0
 17 28  1  0
 16 29  1  6
 13 30  1  0
 30 31  1  0
  9 32  1  6
  5 33  1  6
 33 34  1  0
  3 35  1  1
  7  2  1  0
 19 14  1  0
M  END
>  <Name>  (424) 
pederin

>  <URL>  (424) 
https://mibig.secondarymetabolites.org/repository/BGC0000255/

>  <smiles>  (424) 
C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@H]([C@@H]2C[C@H](C([C@H](O2)C[C@@H](COC)OC)(C)C)O)OC)O)OC)C

$$$$
alpha-galactosylceramide
     RDKit          2D

 60 60  0  0  0  0  0  0  0  0999 V2000
   35.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  1  0
 32 31  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  1
 38 39  1  0
 35 40  1  1
 34 41  1  1
 33 42  1  6
 29 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 44 59  1  6
 43 60  1  1
 37 32  1  0
M  END
>  <Name>  (425) 
alpha-galactosylceramide

>  <URL>  (425) 
https://mibig.secondarymetabolites.org/repository/BGC0000948/

>  <smiles>  (425) 
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O

$$$$
microcystin
     RDKit          2D

 71 72  0  0  0  0  0  0  0  0999 V2000
    7.4840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    2.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    5.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    5.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    7.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    4.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    4.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -0.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -3.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -5.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -6.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -5.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -7.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -5.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -2.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -1.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -5.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -4.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -6.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1340    1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5287    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9149    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    6.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    8.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    6.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8113    7.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6150    8.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1137    8.6635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9201   10.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052    3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614    5.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3648    6.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5133    3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1099    2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1594    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6123    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0157    3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9662    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6075    2.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
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 57 71  1  0
 33  2  1  0
 68 63  1  0
M  END
>  <Name>  (426) 
microcystin

>  <URL>  (426) 
https://mibig.secondarymetabolites.org/repository/BGC0001015/

>  <smiles>  (426) 
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C

$$$$
naphthyridinomycin
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
   -0.5484    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    5.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1149    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296    2.8340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268    0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 28  5  1  0
 12  7  1  0
 21  9  1  0
 31 27  1  0
M  END
>  <Name>  (427) 
naphthyridinomycin

>  <URL>  (427) 
https://mibig.secondarymetabolites.org/repository/BGC0000394/

>  <smiles>  (427) 
CN1C2CC3C1C4C(C5=C([C@H](N4[C@@H]2O)CO)C(=O)C(=C(C5=O)OC)OC)N6C3OCC6

$$$$
capsular polysaccharide
     RDKit          2D

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 74 69  1  0
M  END
>  <Name>  (428) 
capsular polysaccharide

>  <URL>  (428) 
https://mibig.secondarymetabolites.org/repository/BGC0000745/

>  <smiles>  (428) 
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)O)O)CO)CO)O)O

$$$$
aflavarin
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  2  0
 16 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  1  0
  7  2  1  0
 12  6  1  0
 28 15  1  0
 22 17  1  0
M  END
>  <Name>  (429) 
aflavarin

>  <URL>  (429) 
https://mibig.secondarymetabolites.org/repository/BGC0001304/

>  <smiles>  (429) 
CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C4=C(C=C(C=C4CO)OC)OC3=O)OC)OC

$$$$
Pellasoren
     RDKit          2D

 31 31  0  0  0  0  0  0  0  0999 V2000
   18.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  6
 23 29  2  0
 20 30  1  6
  7 31  2  0
 27 21  1  0
M  END
>  <Name>  (430) 
Pellasoren

>  <URL>  (430) 
https://mibig.secondarymetabolites.org/repository/BGC0001034/

>  <smiles>  (430) 
CC/C=C(OC)/C(N[C@@H](C)/C=C(C)/C=C(C)/C=C/C[C@@H]([C@H]1OC([C@H](C)C[C@@H]1C)=O)C)=O

$$$$
griseorhodin A
     RDKit          2D

 35 41  0  0  0  0  0  0  0  0999 V2000
   -4.3301    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -3.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -2.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -6.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -6.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -7.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2679   -7.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -9.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821   -9.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -7.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -7.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321  -10.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321  -10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081   -1.9182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 30 33  1  0
 33 34  1  0
 19 35  1  0
 12  2  1  0
  9  4  1  0
 17  6  1  0
 22 15  1  0
 18 16  1  0
 26 20  1  0
 31 24  1  0
M  END
>  <Name>  (431) 
griseorhodin A

>  <URL>  (431) 
https://mibig.secondarymetabolites.org/repository/BGC0000230/

>  <smiles>  (431) 
CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(C5C3O5)C(C6=C(O4)C=C7C(=C6)C(=O)C=C(C7=O)OC)O

$$$$
Tunicamycin B1
     RDKit          2D

 58 61  0  0  0  0  0  0  0  0999 V2000
   19.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5583    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5583    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    2.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7718    2.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6150    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8285    5.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1988    4.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4124    5.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3556    3.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1421    2.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2989    0.8288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7718   -0.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6682   -1.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  6
 31 32  1  0
 28 33  1  1
 27 34  1  6
 26 35  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 21 39  1  1
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  6
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 43 54  1  1
 42 55  1  1
 40 56  1  6
 20 57  1  1
 19 58  1  1
 23 18  1  0
 30 25  1  0
 41 45  1  6
 52 46  1  0
M  END
>  <Name>  (432) 
Tunicamycin B1

>  <URL>  (432) 
https://mibig.secondarymetabolites.org/repository/BGC0000880/

>  <smiles>  (432) 
CCCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)n4ccc(=O)[nH]c4=O)O)O)O)O)O

$$$$
destruxin
     RDKit          2D

 41 42  0  0  0  0  0  0  0  0999 V2000
   -7.0476   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9273   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6551    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    2.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    4.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    6.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    7.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    8.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    9.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   11.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    9.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    8.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    7.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    6.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.8050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    1.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843    2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   11.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   10.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5538    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9380    8.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6174    5.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7513    4.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 22 33  1  0
 33 34  1  0
 34 35  2  0
 13 36  1  0
 12 37  1  0
  9 38  1  0
 38 39  1  0
 38 40  1  0
  8 41  1  0
 32  5  1  0
 29 25  1  0
M  END
>  <Name>  (433) 
destruxin

>  <URL>  (433) 
https://mibig.secondarymetabolites.org/repository/BGC0000337/

>  <smiles>  (433) 
CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC=C)C)C)C(C)C)C

$$$$
vibrioferrin
     RDKit          2D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.5072   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2760    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8250    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    5.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -3.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -1.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 12 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  1
 26 21  1  0
M  END
>  <Name>  (434) 
vibrioferrin

>  <URL>  (434) 
https://mibig.secondarymetabolites.org/repository/BGC0000947/

>  <smiles>  (434) 
C[C@@H](C(=O)NCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O)N1C(=O)CC[C@]1(C(=O)O)O

$$$$
clavulanic acid
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -4.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -2.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
  6 12  1  6
 12 13  2  0
 12 14  1  0
  4  1  1  0
 11  2  1  0
M  END
>  <Name>  (435) 
clavulanic acid

>  <URL>  (435) 
https://mibig.secondarymetabolites.org/repository/BGC0000845/

>  <smiles>  (435) 
C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O

$$$$
ebelactone
     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   13.8107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5607    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3107    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0607    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0607   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3107    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  6
  5 24  1  6
 18 22  1  1
M  END
>  <Name>  (436) 
ebelactone

>  <URL>  (436) 
https://mibig.secondarymetabolites.org/repository/BGC0000051/

>  <smiles>  (436) 
CC[C@@H](C)[C@H]([C@H](C)C(=O)[C@H](C)/C=C(\C)/C[C@H](C)[C@H]1[C@@H](C(=O)O1)C)O

$$$$
A47934
     RDKit          2D

 90100  0  0  0  0  0  0  0  0999 V2000
    7.0175   -3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    2.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    3.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    5.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219    4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    3.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234    1.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    0.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2570    8.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2426   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3448   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7937    0.7123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3959   -4.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5893   -1.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3876   -9.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886  -13.7958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1117  -12.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9569   -8.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -7.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916   -6.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916   -4.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309   -5.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2647   -8.6374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  1
 16 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
  6 31  1  0
 31 32  2  0
 31 33  1  0
 34 33  1  6
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 36 37  2  0
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 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
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 45 46  1  0
 46 47  2  0
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 50 52  1  0
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 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
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 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
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 68 72  1  0
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 58 75  1  0
 56 76  1  0
 53 77  1  6
 77 78  2  0
 77 79  1  0
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 38 82  1  0
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 83 84  1  0
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 86 87  2  0
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 85 90  1  0
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  2 24  1  6
 65 60  1  0
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 12  7  1  0
 20 15  1  0
 73 34  1  0
 40 35  2  0
 47 42  1  0
 71 49  1  0
 59 54  1  0
M  END
>  <Name>  (437) 
A47934

>  <URL>  (437) 
https://mibig.secondarymetabolites.org/repository/BGC0000290/

>  <smiles>  (437) 
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)O)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)OS(=O)(=O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=CC(=CC(=C9C2=CC(=CC(=C2O)Cl)[C@H](C(=O)N8)NC5=O)O)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl

$$$$
hexaricin A
     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  2  0
  9 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 25  3  1  0
 34 28  1  0
 21  4  1  0
 35 24  1  0
 20  8  1  0
 19 12  1  0
M  END
>  <Name>  (438) 
hexaricin A

>  <URL>  (438) 
https://mibig.secondarymetabolites.org/repository/BGC0001376/

>  <smiles>  (438) 
COC1=C2[C@H](O)CC3=C(C(O)=C4C(=O)O[C@H](C)CC4=C3)C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O

$$$$
hexaricin B
     RDKit          2D

 39 44  0  0  0  0  0  0  0  0999 V2000
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  5 36  1  6
 36 37  1  0
 37 38  1  0
 37 39  2  0
 24  3  1  0
 33 27  1  0
 20  4  1  0
 34 23  1  0
 19  7  1  0
 18 11  1  0
M  END
>  <Name>  (439) 
hexaricin B

>  <URL>  (439) 
https://mibig.secondarymetabolites.org/repository/BGC0001376/

>  <smiles>  (439) 
COC1=C2[C@@H](CC3=C(C(O)=C4C(=O)O[C@H](C)CC4=C3)C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O)OC(C)=C

$$$$
hexaricin C
     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 24  3  1  0
 33 27  1  0
 20  4  1  0
 34 23  1  0
 19  7  1  0
 18 11  1  0
M  END
>  <Name>  (440) 
hexaricin C

>  <URL>  (440) 
https://mibig.secondarymetabolites.org/repository/BGC0001376/

>  <smiles>  (440) 
COC1=C2CCC3=C(C(O)=C4C(=O)O[C@@H](C)CC4=C3)C2=C(O)C2=C1C(=O)C1=C(O)C=CC=C1C2=O

$$$$
laidlomycin
     RDKit          2D

 49 53  0  0  0  0  0  0  0  0999 V2000
    3.1755    9.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    8.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    9.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    6.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    4.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    2.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -1.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    0.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2413    0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    2.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8853    4.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1971    2.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8889    5.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3562    4.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3599    6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8963    7.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4291    7.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4254    6.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2094   10.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9910    9.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000    8.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8197    3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3161    2.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    3.2638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6897    7.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    8.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    7.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6205    5.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607    8.2137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 35 39  1  0
 34 40  1  0
 32 41  1  0
 27 42  1  0
 11 43  1  0
 10 44  1  0
  6 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 14  9  1  0
 18 13  1  0
 24 20  1  0
 30 26  1  0
 36 31  1  0
M  END
>  <Name>  (441) 
laidlomycin

>  <URL>  (441) 
https://mibig.secondarymetabolites.org/repository/BGC0000084/

>  <smiles>  (441) 
CCC(=O)OC(C(C)C1C(C(CC2(O1)CCC(O2)(C)C3CCC(O3)(C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C)O)C)C(C)C(=O)O

$$$$
parahequamide A
     RDKit          2D

 36 42  0  0  0  0  0  0  0  0999 V2000
    0.8895   13.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   11.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   12.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262   10.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    9.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   10.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    9.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    7.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    7.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404    8.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9347    5.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370    5.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    6.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    6.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2544    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8268    3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980    2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    3.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087    5.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    5.8149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    8.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688    9.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    9.9920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7014    7.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   11.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 12 11  1  1
 12 13  1  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 23 27  1  0
 23 28  1  0
 17 29  1  0
 29 30  1  0
 30 31  2  0
  9 32  1  0
 32 33  1  0
 33 34  2  0
 32 35  1  0
  2 36  1  0
  6  2  1  0
 10  5  1  0
 33  6  1  0
  8 13  1  1
 30 12  1  0
 21 16  1  0
 26 18  1  0
M  END
>  <Name>  (442) 
parahequamide A

>  <URL>  (442) 
https://mibig.secondarymetabolites.org/repository/BGC0000819/

>  <smiles>  (442) 
C[C@]1(CCN2[C@]13C[C@H]4[C@](C2)(C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)N(C3=O)C)O

$$$$
endocrocin
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 14 18  1  0
 12 19  1  0
  4 20  1  0
  3 21  1  0
 21 22  2  0
 21 23  1  0
  7  2  1  0
 16  5  1  0
 15 10  1  0
M  END
>  <Name>  (443) 
endocrocin

>  <URL>  (443) 
https://mibig.secondarymetabolites.org/repository/BGC0001118/

>  <smiles>  (443) 
CC1=C(C(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O)C(=O)O

$$$$
ectoine
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
  7  2  1  0
M  END
>  <Name>  (444) 
ectoine

>  <URL>  (444) 
https://mibig.secondarymetabolites.org/repository/BGC0000857/

>  <smiles>  (444) 
CC1=NCC[C@H](N1)C(=O)O

$$$$
Bicornutin A1
     RDKit          2D

 58 57  0  0  0  0  0  0  0  0999 V2000
    6.4952    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   11.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   13.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   11.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   11.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   14.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   15.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    9.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    9.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    9.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933   11.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 39 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 47 54  2  0
 37 55  2  0
 27 56  2  0
 17 57  2  0
 10 58  2  0
M  END
>  <Name>  (445) 
Bicornutin A1

>  <URL>  (445) 
https://mibig.secondarymetabolites.org/repository/BGC0001135/

>  <smiles>  (445) 
N[C@@H](CCCNC(N)=N)C(N[C@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCNC(N)=N)C(N[C@H](CCCNC(N)=N)C(NCCCCN)=O)=O)=O)=O)=O

$$$$
Bicornutin A2
     RDKit          2D

 61 61  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 19 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 29 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 39 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 47 57  2  0
 37 58  2  0
 27 59  2  0
 17 60  2  0
 10 61  2  0
 56 51  1  0
M  END
>  <Name>  (446) 
Bicornutin A2

>  <URL>  (446) 
https://mibig.secondarymetabolites.org/repository/BGC0001135/

>  <smiles>  (446) 
N[C@@H](CCCNC(N)=N)C(N[C@H](CC(C)C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H](CCCNC(N)=N)C(N[C@H](CCCNC(N)=N)C(NCCC1=CC=CC=C1)=O)=O)=O)=O)=O

$$$$
Nostophycin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (447) 
Nostophycin

>  <URL>  (447) 
https://mibig.secondarymetabolites.org/repository/BGC0001029/

>  <smiles>  (447) 


$$$$
Jamaicamide
     RDKit          2D

 35 35  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -6.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -7.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -9.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -8.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099  -10.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771  -10.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406  -12.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079  -12.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714  -13.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5116  -11.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788  -11.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825  -10.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4497  -10.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4534   -9.7267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   -9.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226   -7.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0591   -6.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0628   -5.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665   -4.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0702   -3.2175    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -5.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  3  0
 32 33  1  0
 11 34  1  0
 34 35  1  0
  7  2  1  0
M  END
>  <Name>  (448) 
Jamaicamide

>  <URL>  (448) 
https://mibig.secondarymetabolites.org/repository/BGC0001001/

>  <smiles>  (448) 
C[C@H]1C=CC(=O)N1C(=O)/C=C(\CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)/CCCC#CBr)/OC

$$$$
Jamaicamide b
     RDKit          2D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -6.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -7.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -9.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -8.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099  -10.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771  -10.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406  -12.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079  -12.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714  -13.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5116  -11.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788  -11.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825  -10.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4497  -10.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4534   -9.7267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   -9.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226   -7.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0591   -6.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0628   -5.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665   -4.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -5.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  3  0
 11 33  1  0
 33 34  1  0
  7  2  1  0
M  END
>  <Name>  (449) 
Jamaicamide b

>  <URL>  (449) 
https://mibig.secondarymetabolites.org/repository/BGC0001001/

>  <smiles>  (449) 
C[C@H]1C=CC(=O)N1C(=O)/C=C(\CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)/CCCC#C)/OC

$$$$
jamaicamide c
     RDKit          2D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484   -6.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -7.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -9.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6464   -8.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099  -10.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5771  -10.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406  -12.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5079  -12.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714  -13.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5116  -11.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9788  -11.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9825  -10.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4497  -10.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4534   -9.7267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5190   -9.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5226   -7.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0591   -6.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0628   -5.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5993   -4.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -5.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 11 33  1  0
 33 34  1  0
  7  2  1  0
M  END
>  <Name>  (450) 
jamaicamide c

>  <URL>  (450) 
https://mibig.secondarymetabolites.org/repository/BGC0001001/

>  <smiles>  (450) 
C[C@H]1C=CC(=O)N1C(=O)/C=C(\CCNC(=O)CC/C=C/C(C)CC/C(=C/Cl)/CCCC=C)/OC

$$$$
lankacidin
     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6237   -4.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -5.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671   -5.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886   -4.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8645   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3630   -1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3169   -0.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7322    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3253    2.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    2.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    4.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    4.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    4.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    6.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    7.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033    7.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5546    3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8453   -2.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -6.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6774   -5.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  6
 16 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 14 30  1  0
 11 31  1  6
  8 32  1  0
  5 33  1  6
 18  2  1  0
 22  3  1  0
M  END
>  <Name>  (451) 
lankacidin

>  <URL>  (451) 
https://mibig.secondarymetabolites.org/repository/BGC0001100/

>  <smiles>  (451) 
C[C@@H]1[C@H]2C[C@@H](/C=C/C(=C/C[C@@H](/C=C/C(=C/[C@H]([C@@](C1=O)(C(=O)O2)C)NC(=O)C(=O)C)/C)O)/C)O

$$$$
pristinamycin
     RDKit          2D

 98105  0  0  0  0  0  0  0  0999 V2000
    5.0208    3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    1.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    2.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    4.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6215    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8399    5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6913    6.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9097    7.5801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3244    7.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    6.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    7.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    8.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    9.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   11.3121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    9.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    8.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    7.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    6.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    8.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    9.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   10.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   10.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   12.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469   12.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   12.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644   10.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626    9.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   12.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    9.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   11.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   12.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   13.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5065   13.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102   12.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   11.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9273   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7438   -2.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198   -3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1995   -2.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7925   -5.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275   -4.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0237   -3.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8031   -2.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2078   -1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6938   -1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2078    0.4775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8031    1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0237    3.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275    4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5956    4.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    5.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    4.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    3.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9678    4.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4474   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0208    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450   -3.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7634   -3.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917   -4.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903   -5.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2732   -6.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7731   -6.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171   -5.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6305   -5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3253   -7.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270   -5.7676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5956   -5.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0979   -6.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1251   -8.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5731   -7.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3253    6.5889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0979    6.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 40 45  1  0
 31 46  1  0
 27 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 14 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 13 60  1  0
 62 61  1  1
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 80 83  1  0
 83 84  2  0
 83 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  2  0
 90 92  1  0
 92 93  1  0
 93 94  1  1
 94 95  1  0
 94 96  1  0
 73 97  1  6
 71 98  1  0
 35  3  1  0
 93 62  1  0
 10  6  1  0
 82 78  1  0
 23 17  1  0
 89 85  1  0
 44 39  1  0
 52 47  1  0
 59 54  1  0
M  END
>  <Name>  (452) 
pristinamycin

>  <URL>  (452) 
https://mibig.secondarymetabolites.org/repository/BGC0000952/

>  <smiles>  (452) 
CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C.C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](CC(=O)CC2=NC(=CO2)C(=O)N3CCC=C3C(=O)O[C@@H]1C(C)C)O)/C

$$$$
arginomycin
     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 26 30  1  0
 10 31  1  0
 19 14  1  0
 28 23  1  0
M  END
>  <Name>  (453) 
arginomycin

>  <URL>  (453) 
https://mibig.secondarymetabolites.org/repository/BGC0000883/

>  <smiles>  (453) 
CC(CCN(C)C(=N)N)C(C(=O)NC1C=CC(OC1C(=O)O)N2C=CC(=NC2=O)N)N

$$$$
12-epi-hapalindole C
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -4.2082   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6805   -2.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -0.7182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -5.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  6  7  3  0
  5  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
  8 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14  3  1  0
 23 15  1  0
 23 18  1  0
M  CHG  2   6   1   7  -1
M  END
>  <Name>  (454) 
12-epi-hapalindole C

>  <URL>  (454) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (454) 
C=C[C@@]1(C)[C@H]([N+]#[C-])[C@]([C@@]([H])(C(C)=C)CC1)([H])C2=CNC3=CC=CC=C32

$$$$
12-epi-hapalindole E
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -4.2082   -0.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6805   -2.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4430   -0.7182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4107   -5.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9199   -4.5797    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  6  7  3  0
  5  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 10 12  2  0
  9 13  1  0
 13 14  1  0
 14 15  1  1
  8 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 14  3  1  0
 24 16  1  0
 24 19  1  0
M  CHG  2   6   1   7  -1
M  END
>  <Name>  (455) 
12-epi-hapalindole E

>  <URL>  (455) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (455) 
C=C[C@@]1(C)[C@H]([N+]#[C-])[C@]([C@@]([H])(C(C)=C)C[C@H]1Cl)([H])C2=CNC3=CC=CC=C32

$$$$
12-epi-fischerindole U
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -5.2596   -1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215   -3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -5.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -1.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -6.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -5.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -6.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344   -5.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  6  7  3  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  1
 13 14  1  0
  8 15  1  6
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 14  3  1  0
 16 10  1  0
 23 15  1  0
 23 18  1  0
M  CHG  2   6   1   7  -1
M  END
>  <Name>  (456) 
12-epi-fischerindole U

>  <URL>  (456) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (456) 
C=C[C@@]1(C)[C@H]([N+]#[C-])[C@]([C@@]([H])(C2(C)C)CC1)([H])C3=C2NC4=CC=CC=C43

$$$$
12-epi-fischerindole G
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -5.2596   -1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215   -3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -5.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -1.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -6.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -5.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -6.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344   -5.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381   -6.9515    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  6  7  3  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  1
 13 14  1  0
 14 15  1  1
  8 16  1  6
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 14  3  1  0
 17 10  1  0
 24 16  1  0
 24 19  1  0
M  CHG  2   6   1   7  -1
M  END
>  <Name>  (457) 
12-epi-fischerindole G

>  <URL>  (457) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (457) 
C=C[C@@]1(C)[C@H]([N+]#[C-])[C@]([C@@]([H])(C2(C)C)C[C@H]1Cl)([H])C3=C2NC4=CC=CC=C43

$$$$
12-epi-fischerindole I
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -5.2596   -1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215   -3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8980   -4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2224   -5.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3578   -1.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8213   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -6.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037   -5.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -6.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344   -5.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4381   -6.9515    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  3  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  1
 13 14  1  0
 14 15  1  1
  8 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 14  3  1  0
 17 10  1  0
 24 16  1  0
 24 19  1  0
M  CHG  2   6   1   7  -1
M  END
>  <Name>  (458) 
12-epi-fischerindole I

>  <URL>  (458) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (458) 
C=C[C@@]1(C)C([N+]#[C-])=C([C@@]([H])(C2(C)C)C[C@H]1Cl)C3=C2NC4=CC=CC=C43

$$$$
welwitindolinone A isonitrile
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (459) 
welwitindolinone A isonitrile

>  <URL>  (459) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (459) 


$$$$
Welwitindolinone B isothiocyanate
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.3531    3.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -2.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -4.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -4.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    1.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    2.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    3.8561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670   -1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869    0.2868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
  5 19  1  6
 19 20  2  3
 20 21  2  0
  5 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  1
 22 27  2  0
 25  3  1  0
 18  6  1  0
 11  7  1  0
 23 12  1  0
M  END
>  <Name>  (460) 
Welwitindolinone B isothiocyanate

>  <URL>  (460) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (460) 
C=C[C@@]1(C)[C@](C2=C3C(NC([C@]3([H])C4(C)C)=O)=CC=C2)(N=C=S)C([C@@]([H])4C[C@H]1Cl)=O

$$$$
welwitindolinone C isothiocyanate
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.3531    3.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -2.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -4.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -4.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    1.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    2.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    3.8561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670   -1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869    0.2868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
  5 19  1  6
 19 20  2  3
 20 21  2  0
  5 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  2  0
 25 26  1  0
 22 27  2  0
 25  3  1  0
 18  6  1  0
 11  7  1  0
 23 12  1  0
M  END
>  <Name>  (461) 
welwitindolinone C isothiocyanate

>  <URL>  (461) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (461) 
C=C[C@@]1(C)[C@](C2=C3C(NC(C3C4(C)C)=O)=CC=C2)(N=C=S)C([C@@]([H])4C=C1Cl)=O

$$$$
N-methyl-welwitindolinone C isothiocyanate
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.3531    3.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -2.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -4.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -4.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    1.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    2.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    3.8561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670   -1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869    0.2868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
  8 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  6
 20 21  2  3
 21 22  2  0
  5 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  2  0
 26 27  1  0
 23 28  2  0
 26  3  1  0
 19  6  1  0
 12  7  1  0
 24 13  1  0
M  END
>  <Name>  (462) 
N-methyl-welwitindolinone C isothiocyanate

>  <URL>  (462) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (462) 
C=C[C@@]1(C)[C@](C2=C3C(N(C)C(C3C4(C)C)=O)=CC=C2)(N=C=S)C([C@@]([H])4C=C1Cl)=O

$$$$
N-methyl-welwitindolinone C isonitrile
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.5083    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -2.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -4.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -4.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    1.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6895    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670   -1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869    0.2868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
  8 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  6
 20 21  3  0
  5 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  2  0
 25 26  1  0
 22 27  2  0
 25  3  1  0
 19  6  1  0
 12  7  1  0
 23 13  1  0
M  CHG  2  20   1  21  -1
M  END
>  <Name>  (463) 
N-methyl-welwitindolinone C isonitrile

>  <URL>  (463) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (463) 
C=C[C@@]1(C)[C@](C2=C3C(N(C)C(C3C4(C)C)=O)=CC=C2)([N+]#[C-])C([C@@]([H])4C=C1Cl)=O

$$$$
N-methyl-welwitindolinone B isothiocyanate
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.3531    3.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5425    1.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -2.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -3.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314   -3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814   -4.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -4.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136   -5.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    1.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    2.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849    3.8561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828   -0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9707   -2.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3670   -1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869    0.2868    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050    0.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  2  0
  8 17  2  0
 17 18  1  0
 18 19  2  0
  5 20  1  6
 20 21  2  3
 21 22  2  0
  5 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  1
 23 28  2  0
 26  3  1  0
 19  6  1  0
 12  7  1  0
 24 13  1  0
M  END
>  <Name>  (464) 
N-methyl-welwitindolinone B isothiocyanate

>  <URL>  (464) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (464) 
C=C[C@@]1(C)[C@](C2=C3C(N(C)C([C@]3([H])C4(C)C)=O)=CC=C2)(N=C=S)C([C@@]([H])4C[C@H]1Cl)=O

$$$$
3-(Z-2'-isocyanoethenyl)-indole
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.7225   -6.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
M  CHG  2   1  -1   2   1
M  END
>  <Name>  (465) 
3-(Z-2'-isocyanoethenyl)-indole

>  <URL>  (465) 
https://mibig.secondarymetabolites.org/repository/BGC0000668/

>  <smiles>  (465) 
[C-]#[N+]/C=C\\C1=CNC2=CC=CC=C21

$$$$
UK-68,597
     RDKit          2D

112124  0  0  0  0  0  0  0  0999 V2000
    4.8705   -4.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -3.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    2.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -3.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -5.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0182   -6.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4647   -5.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647   -5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720   -4.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -8.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6165   -9.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0023   -9.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023   -9.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -9.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -8.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1960   -8.9641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5228   -6.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5228   -5.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -3.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -1.6257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572   -0.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    4.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    5.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    6.4168    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2219    3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1748    1.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572   -0.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622   -6.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -7.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690  -11.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0430  -12.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302  -12.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042  -14.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1911  -15.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651  -16.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519  -17.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260  -19.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128  -20.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131  -19.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872  -20.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263  -18.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397  -19.4432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0914  -17.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2523  -16.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914  -14.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654  -15.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (466) 
UK-68,597

>  <URL>  (466) 
https://mibig.secondarymetabolites.org/repository/BGC0001178/

>  <smiles>  (466) 
O=C1N[C@@H](C2=CC(O3)=CC(OS(O)(=O)=O)=C2)C(N[C@@H](C(N[C@@H]45)=O)C6=CC(OC7=C(Cl)C=C(C[C@@H]1NC(C(C8=CC3=C(O)C(Cl)=C8)=O)=O)C=C7)=C(O[C@@H]9[C@H](OC%10O[C@@H](C)[C@@H](O)[C@](N)(C)C%10)[C@@H](O)[C@H](O)[C@@H](CO)O9)C(OC%11=CC=C([C@@H](O)[C@H](NC4=O)C(N[C@@H](C(O)=O)C%12=CC(O)=CC(O)=C%12C%13=CC5=CC(Cl)=C%13O)=O)C=C%11Cl)=C6)=O

$$$$
terrequinone A
     RDKit          2D

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M  END
>  <Name>  (467) 
terrequinone A

>  <URL>  (467) 
https://mibig.secondarymetabolites.org/repository/BGC0000442/

>  <smiles>  (467) 
[H]N1C2=CC=CC=C2C(C(C(C(C/C=C(C)\\C)=C3C4=CN([H])C5=CC=CC=C54)=O)=C(O)C3=O)=C1C(C)(C=C)C.[H]N6C7=CC=CC=C7C(C(C(C(C/C=C(C)\\C)=C8C9=CN([H])C%10=CC=CC=C%109)=O)=C(O)C8=O)=C6C(C)(C=C)C

$$$$
Hapalosin
     RDKit          2D

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    1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067   -0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6989   -3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  6
 17 24  1  1
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 16 31  1  0
 13 32  1  1
 32 33  1  0
 32 34  1  0
  9 35  1  6
 22  8  1  0
 30 25  1  0
M  END
>  <Name>  (468) 
Hapalosin

>  <URL>  (468) 
https://mibig.secondarymetabolites.org/repository/BGC0001467/

>  <smiles>  (468) 
CCCCCCC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)N([C@H]([C@@H](CC(=O)O1)O)CC2=CC=CC=C2)C)C(C)C)C

$$$$
curamycin
     RDKit          2D

 93103  0  0  0  0  0  0  0  0999 V2000
  -25.8732   16.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7585   15.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3319   15.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2172   14.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5290   13.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9556   12.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0703   13.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2675   11.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1528   10.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4646    8.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3499    7.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9233    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6115    9.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7262   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4143   12.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4561    8.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7061    7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2389    7.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7754    5.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7790    4.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2463    4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7098    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0801    6.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8245    5.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3155    3.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8483    2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3848    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9176    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9139    2.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3774    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8446    3.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3081    5.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3044    6.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3737    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4540   -0.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9868   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5233   -2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0561   -2.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0524   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5159    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9831    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4466    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5122    1.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9757    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5851   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0413    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    2.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    3.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    5.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -2.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1216   -3.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909   -4.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5270   -3.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0635   -4.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0671   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3885    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2352    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8912    8.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7906   15.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0200   17.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5934   17.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4787   16.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2815   19.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8550   19.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5431   21.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6578   22.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0844   21.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3963   20.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8229   19.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9376   20.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1991   22.6862    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -20.3459   23.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1165   21.6058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -18.7402   18.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 12 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 20 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 30 34  1  1
 28 35  1  1
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 40 43  1  6
 43 44  1  0
 39 45  1  6
 46 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  6
 50 51  1  0
 49 52  1  0
 53 52  1  6
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  6
 57 61  1  0
 61 62  2  0
 61 63  1  0
 57 64  1  6
 56 65  1  6
 65 66  1  0
 66 67  1  0
 47 68  1  1
 68 69  1  0
 69 70  2  0
 69 71  1  0
 37 72  1  6
 72 73  1  0
 73 74  1  0
 27 75  1  6
 18 76  1  1
 10 77  1  6
  4 78  1  6
  3 79  1  1
 79 80  1  0
 80 81  2  0
 80 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 89  1  0
 86 90  1  0
 85 91  1  0
 84 92  1  0
 83 93  1  0
  7  2  1  0
 55 67  1  1
 87 82  1  0
 14  9  1  0
 23 12  1  0
 22 17  1  0
 31 26  1  0
 41 36  1  0
 51 46  1  0
 48 54  1  1
 59 53  1  0
M  END
>  <Name>  (469) 
curamycin

>  <URL>  (469) 
https://mibig.secondarymetabolites.org/repository/BGC0000215/

>  <smiles>  (469) 
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](OC3(C[C@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@]([C@H](O9)C)(C(=O)C)O)OCO1)OC(=O)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C

$$$$
niddamycin
     RDKit          2D

 55 57  0  0  0  0  0  0  0  0999 V2000
  -13.5697    5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2706    4.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7528    2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6547    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9913    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8635   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4431   -1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9463   -1.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5581   -2.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6010   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6120    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298    1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279    3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914    4.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0191    5.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4395    6.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9363    6.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3245    7.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2816    5.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2691    7.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    5.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8971    7.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419    5.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5537    7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6144    8.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632    7.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4515    6.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239    8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261    9.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2868   10.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   12.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   13.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4081   12.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963   11.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357   10.2470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   10.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4688   13.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9177   13.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3059   11.9801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9783   14.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4272   14.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4879   15.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8154   12.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5931   14.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   14.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048    7.4533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834    8.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    6.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813    4.5555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423    2.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6879   -1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 14 21  1  0
 21 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 34 46  1  0
 34 47  1  0
 26 48  1  0
 48 49  1  0
 48 50  1  0
 25 51  1  0
 12 52  1  0
 52 53  1  0
 53 54  2  0
 10 55  1  0
 19  2  1  0
 29 24  1  0
 37 32  1  0
M  END
>  <Name>  (470) 
niddamycin

>  <URL>  (470) 
https://mibig.secondarymetabolites.org/repository/BGC0000113/

>  <smiles>  (470) 
CC1C/C=C/C=C\C(=O)C(CC(C(C(C(CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C

$$$$
A33853
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -1.2990   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -7.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -8.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -5.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -7.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -5.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -5.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -7.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 12 17  1  0
  3 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 27  1  0
 27 28  2  0
 27 29  1  0
  6  1  1  0
 16 11  1  0
 26 18  1  0
 25 20  1  0
M  END
>  <Name>  (471) 
A33853

>  <URL>  (471) 
https://mibig.secondarymetabolites.org/repository/BGC0001292/

>  <smiles>  (471) 
C1=CC(=C(C(=C1)O)NC(=O)C2=C(C=CC=N2)O)C3=NC4=C(C=CC=C4O3)C(=O)O

$$$$
novobiocin
     RDKit          2D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -7.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  1
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 32 38  1  0
 38 39  1  0
 27 40  2  0
 22 41  1  0
 41 42  2  0
  8 43  1  6
 43 44  1  0
 13  6  1  0
 42 15  1  0
 25 20  1  0
 38 30  2  0
M  END
>  <Name>  (472) 
novobiocin

>  <URL>  (472) 
https://mibig.secondarymetabolites.org/repository/BGC0000834/

>  <smiles>  (472) 
O=C(N([H])[H])O[C@]([C@@]1([H])O[H])([H])[C@@](C(C([H])([H])[H])(C([H])([H])[H])O[C@@]1([H])OC2=C(C([H])([H])[H])C(OC3=O)=C(C(O[H])=C3N([H])C(C(C([H])=C4[H])=C([H])C(C([H])([H])/C([H])=C(C([H])([H])[H])/C([H])([H])[H])=C4O[H])=O)C([H])=C2[H])([H])OC([H])([H])[H]

$$$$
benzoxazinone DIMBOA
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
  9 15  1  0
  8  3  1  0
 13  5  1  0
M  END
>  <Name>  (473) 
benzoxazinone DIMBOA

>  <URL>  (473) 
https://mibig.secondarymetabolites.org/repository/BGC0000810/

>  <smiles>  (473) 
COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O

$$$$
methylenomycin
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.1771   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3194   -3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
  8  2  1  0
  9  2  1  0
M  END
>  <Name>  (474) 
methylenomycin

>  <URL>  (474) 
https://mibig.secondarymetabolites.org/repository/BGC0000914/

>  <smiles>  (474) 
CC12C(C(=C)C(=O)C1(O2)C)C(=O)O

$$$$
cyclothiazomycin C
     RDKit          2D

 99108  0  0  0  0  0  0  0  0999 V2000
    2.3902    2.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   -4.3220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6550   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529   -5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6525   -5.2006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6444   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0917   -3.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4571   -2.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7051   -1.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8036   -0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2509   -1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0729   -0.0202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4423    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9401    3.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4048    3.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8545   13.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
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 22 23  2  0
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 24 25  1  0
 25 26  1  0
 26 27  2  0
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 29 30  1  0
 30 31  1  0
 31 32  1  0
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 25 56  2  0
 21 57  2  0
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 15 59  2  0
 14 60  2  0
 10 61  2  0
  6 62  2  0
  2 63  1  0
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 65 66  1  0
 65 67  2  0
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 72 73  1  0
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 86 87  1  0
 87 88  1  0
 88 89  1  6
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 86 92  2  0
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 55 26  1  0
 47 37  1  0
 98 42  1  0
 88 52  1  0
 91 87  1  0
M  END
>  <Name>  (475) 
cyclothiazomycin C

>  <URL>  (475) 
https://mibig.secondarymetabolites.org/repository/BGC0001146/

>  <smiles>  (475) 
O=C([C@H]1CSC(C2=CSC(C3=CSC(C(NC([C@@H]4CSC(C5=CSC(C6=CC=C(C(N[C@@H](CC(N)=O)C7=N[C@H](C(N/C8=C\\C)=O)CS7)=O)C([C@H](NC9=O)C)=N6)=N5)=N4)=O)=C)=N3)=N2)=N1)N[C@H](C(O)=O)CS[C@@](C)(C(N[C@@H](CCCCN)C(NCC(NC(C(N%10[C@H]9CCC%10)=O)=C)=O)=O)=O)NC8=O

$$$$
Legioliulin
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 13  1  0
 22  6  2  0
 22  2  1  0
M  END
>  <Name>  (476) 
Legioliulin

>  <URL>  (476) 
https://mibig.secondarymetabolites.org/repository/BGC0000180/

>  <smiles>  (476) 
Oc3cccc2C=C(\\C=C\\C=C\\c1ccccc1)OC(=O)c23

$$$$
SF2575
     RDKit          2D

 56 61  0  0  0  0  0  0  0  0999 V2000
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>  <Name>  (477) 
SF2575

>  <URL>  (477) 
https://mibig.secondarymetabolites.org/repository/BGC0000269/

>  <smiles>  (477) 
C/C=C(\C)/C(=O)OC1C(OC(CC1O)C2=C(C3=C(C=C2)C(C4CC5C(C(=O)C(=C(C5(C(=O)C4=C3O)OC)O)C(=O)N)OC(=O)C6=CC=CC=C6O)(C)OC)O)C

$$$$
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>  <Name>  (478) 
communesin A

>  <URL>  (478) 
https://mibig.secondarymetabolites.org/repository/BGC0001205/

>  <smiles>  (478) 
CC(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](NC6=CC=CC=C36)N(C7=CC=CC(=C57)[C@H]4[C@@H]8C(O8)(C)C)C

$$$$
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>  <Name>  (479) 
communesin B

>  <URL>  (479) 
https://mibig.secondarymetabolites.org/repository/BGC0001205/

>  <smiles>  (479) 
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$$$$
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>  <Name>  (480) 
communesin C

>  <URL>  (480) 
https://mibig.secondarymetabolites.org/repository/BGC0001205/

>  <smiles>  (480) 
C/C=C/C=C/C(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](NC6=CC=CC=C36)NC7=CC=CC(=C57)[C@H]4[C@@H]8C(O8)(C)C

$$$$
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M  END
>  <Name>  (481) 
communesin D communesin E

>  <URL>  (481) 
https://mibig.secondarymetabolites.org/repository/BGC0001205/

>  <smiles>  (481) 
C/C=C/C=C/C(=O)N1CC[C@]23[C@H]1N4CC[C@]25[C@H](NC6=CC=CC=C36)N(C7=CC=CC(=C57)[C@H]4[C@@H]8C(O8)(C)C)C=O

$$$$
communesin G
     RDKit          2D

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M  END
>  <Name>  (482) 
communesin G

>  <URL>  (482) 
https://mibig.secondarymetabolites.org/repository/BGC0001205/

>  <smiles>  (482) 
CC(=C[C@@H]1C2=C3C(=CC=C2)N([C@@H]4[C@]35CCN1[C@@H]6[C@]5(CCN6C(=O)C)C7=CC=CC=C7N4)C)C

$$$$
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     RDKit          2D

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M  END
>  <Name>  (483) 
communesin H

>  <URL>  (483) 
https://mibig.secondarymetabolites.org/repository/BGC0001205/

>  <smiles>  (483) 
CCC(=O)N1CC[C@@]23[C@@H]1N4CC[C@@]25[C@@H](NC6=CC=CC=C36)N(C7=CC=CC(=C57)[C@@H]4[C@H]8C(O8)(C)C)C

$$$$
albonoursin
     RDKit          2D

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M  END
>  <Name>  (484) 
albonoursin

>  <URL>  (484) 
https://mibig.secondarymetabolites.org/repository/BGC0000851/

>  <smiles>  (484) 
CC(C)/C=C\1/C(=O)N/C(=C\C2=CC=CC=C2)/C(=O)N1

$$$$
ferrichrome
     RDKit          2D

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 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 16 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 35 39  1  0
 12 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 43 47  1  0
  4 48  1  0
 31  8  1  0
M  CHG  4  39  -1  47  -1  48  -1  49   3
M  ISO  1  49  55
M  END
>  <Name>  (485) 
ferrichrome

>  <URL>  (485) 
https://mibig.secondarymetabolites.org/repository/BGC0000900/

>  <smiles>  (485) 
CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-].[55Fe+3]

$$$$
herboxidiene
     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991   10.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    8.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   11.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8893   11.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4479   12.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   14.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   15.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382   14.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   12.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0065   13.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   10.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 20 24  1  1
 24 25  1  0
 15 26  1  1
  8 27  1  0
  5 28  1  6
 28 29  1  0
 29 30  2  0
 29 31  1  0
  7  2  1  0
 17 15  1  0
M  END
>  <Name>  (486) 
herboxidiene

>  <URL>  (486) 
https://mibig.secondarymetabolites.org/repository/BGC0001065/

>  <smiles>  (486) 
C[C@H]1CC[C@@H](O[C@@H]1/C(=C/C=C/[C@@H](C)C[C@@]2([C@H](O2)[C@H](C)[C@H]([C@@H](C)O)OC)C)/C)CC(=O)O

$$$$
Rakicidin D
     RDKit          2D

 35 35  0  0  0  0  0  0  0  0999 V2000
    5.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    5.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    7.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    5.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    5.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4666    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4703   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9375   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9412   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4084   -1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -3.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    4.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    3.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -2.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  6
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  2  0
 12 28  2  0
  4 29  2  0
  2 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 30 35  2  0
 33 26  1  0
M  END
>  <Name>  (487) 
Rakicidin D

>  <URL>  (487) 
https://mibig.secondarymetabolites.org/repository/BGC0001329/

>  <smiles>  (487) 
CN(CC(N[C@@H]([C@@H](C(N)=O)O)C(OC([C@H](C)CCCCCC)[C@H](C)C(N1)=O)=O)=O)C(/C=C/C1=C)=O

$$$$
melanin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    4.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    5.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    4.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    5.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    2.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    7.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23  2  1  0
 19  3  1  0
 17  4  1  0
 16  6  1  0
 16  9  1  0
M  END
>  <Name>  (488) 
melanin

>  <URL>  (488) 
https://mibig.secondarymetabolites.org/repository/BGC0001265/

>  <smiles>  (488) 
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O

$$$$
physostigmine
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.4271   -1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -5.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
  7 19  1  0
  5 20  1  0
  6  2  1  0
  9  2  1  0
 13  8  1  0
M  END
>  <Name>  (489) 
physostigmine

>  <URL>  (489) 
https://mibig.secondarymetabolites.org/repository/BGC0000820/

>  <smiles>  (489) 
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C

$$$$
A201A
     RDKit          2D

 57 62  0  0  0  0  0  0  0  0999 V2000
   26.9855   -9.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4937   -8.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6120  -10.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1202  -10.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5101   -8.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3918   -7.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8836   -7.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7817   -6.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2899   -5.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6798   -4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1880   -4.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1843   -5.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8140   -4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9708   -3.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4380   -3.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8561   -2.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4295   -2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3148   -1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8882   -2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764   -3.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6911   -4.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1177   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1498   -4.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350   -3.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3469   -1.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085   -3.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2966   -5.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -4.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -4.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.5615   -3.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0184   -8.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2386  -11.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7468  -11.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2221  -11.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3405  -12.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
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  6  7  1  0
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  9 10  1  0
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M  END
>  <Name>  (490) 
A201A

>  <URL>  (490) 
https://mibig.secondarymetabolites.org/repository/BGC0000873/

>  <smiles>  (490) 
C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC/C(=C/2\[C@H]([C@@H]([C@@H](O2)OC3=CC=C(C=C3)/C=C(\C)/C(=O)NC4[C@H](O[C@H](C4O)N5C=NC6=C5N=CN=C6N(C)C)CO)O)O)/OC)O)OC)OC

$$$$
simocyclinone
     RDKit          2D

 66 73  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  2  0
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 13  8  1  0
 18 10  1  0
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 24 16  1  0
 29 23  1  0
 60 49  1  0
 56 51  1  0
M  END
>  <Name>  (491) 
simocyclinone

>  <URL>  (491) 
https://mibig.secondarymetabolites.org/repository/BGC0000270/

>  <smiles>  (491) 
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C45C(C3O)(O4)C(CC6(C5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)C)OC(=O)C

$$$$
lipopolysaccharide
     RDKit          2D

330347  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (492) 
lipopolysaccharide

>  <URL>  (492) 
https://mibig.secondarymetabolites.org/repository/BGC0000776/

>  <smiles>  (492) 
CCCCCCCCCCCCCCCC1[C@H](OC([C@H]([C@@H]1OC(=O)CC(CCCCCCCCCCC)O)O)CO[C@H]2[C@H](C([C@@H](C(O2)CO[C@@]3(CC([C@H](C(O3)C(CO)O)O[C@H]4[C@@H](C([C@@H](C(O4)C(CO)O)OP(=O)(O)OP(=O)(O)OCCN)O[C@@H]5[C@@H](C([C@@H](C(O5)C(CO[C@@H]6[C@@H](C([C@](CO6)(C(CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]7C(C([C@@H](C(O7)CO[C@@H]8C(C([C@H](C(O8)CO)O)O)O)O)O[C@@H]9C(C([C@H](C(O9)CO)O)O)O[C@@H]1C(C([C@@H](C(O1)CO)O[C@@H]1C(C([C@H](C(O1)CO)O)OC1[C@@H](C(C([C@@H](O1)C)O[C@@H]1C(C([C@@H](C(O1)CO)O)O[C@@H]1C(C[C@H](C(O1)C)O)O)O[C@@H]1C(C([C@H](C(O1)CO)O)O)O)O)O)O)O)O[C@@H]1[C@H](C([C@@H](C(O1)CO)O)O)NC(=O)C)O)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CP(=O)(O)O

$$$$
Matlystatin A
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M  END
>  <Name>  (493) 
Matlystatin A

>  <URL>  (493) 
https://mibig.secondarymetabolites.org/repository/BGC0001443/

>  <smiles>  (493) 
CCCCCC(CC(=O)NO)C(=O)N1C(CCCN1)C(=O)NC(C(C)CC)C(=O)CCSCC(C(=O)O)NC(=O)C

$$$$
aspyridone A
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
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 22 17  1  0
M  END
>  <Name>  (494) 
aspyridone A

>  <URL>  (494) 
https://mibig.secondarymetabolites.org/repository/BGC0000959/

>  <smiles>  (494) 
CC[C@H](C)C[C@H](C)C(=O)C1=C(C(=CNC1=O)C2=CC=C(C=C2)O)O

$$$$
Aeruginoside 126B
     RDKit          2D

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    3.7548   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (495) 
Aeruginoside 126B

>  <URL>  (495) 
https://mibig.secondarymetabolites.org/repository/BGC0000297/

>  <smiles>  (495) 
O=C([C@@H](CC(C)C)NC([C@@H](CC1=CC=CC=C1)O)=O)N2[C@H]3C[C@H](OC4OCC(O)C(O)C4O)CC[C@H]3C[C@H]2C(NCCCCNC(N)=N)=O

$$$$
Aeruginoside 126A
     RDKit          2D

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M  END
>  <Name>  (496) 
Aeruginoside 126A

>  <URL>  (496) 
https://mibig.secondarymetabolites.org/repository/BGC0000297/

>  <smiles>  (496) 
O=C([C@@H](CC(C)C)NC([C@@H](CC1=CC=CC=C1)O)=O)N2[C@H]3C[C@H](OC4OCC(O)C(O)C4O)CC[C@H]3C[C@H]2C(NCCC5=CCN(C(N)=N)C5)=O

$$$$
mitomycin
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (497) 
mitomycin

>  <URL>  (497) 
https://mibig.secondarymetabolites.org/repository/BGC0000915/

>  <smiles>  (497) 
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N

$$$$
capsular polysaccharide
     RDKit          2D

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M  END
>  <Name>  (498) 
capsular polysaccharide

>  <URL>  (498) 
https://mibig.secondarymetabolites.org/repository/BGC0000746/

>  <smiles>  (498) 
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)O)O)CO)CO)O)O

$$$$
teicoplanin
     RDKit          2D

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  -10.7521   -2.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1404   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0797   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6308   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2426   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937   -1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7842   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5342   -2.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2842   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3448   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8959   -4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2817   -5.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151   -4.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3424   -6.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -4.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0101   -5.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -3.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5342    0.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5702    0.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5893   -1.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1915   -4.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9415   -3.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9415   -6.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3876   -9.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886  -13.7958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1117  -12.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711   -9.4388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569   -8.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175   -7.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916   -6.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5916   -4.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5309   -5.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2647   -8.6374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  1
 16 26  1  0
  6 27  1  0
 27 28  2  0
 27 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 41 44  1  0
 44 45  1  0
 45 46  1  1
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 62 60  1  1
 62 63  1  0
 63 64  2  0
 63 65  1  0
 62 66  1  0
 66 67  1  0
 67 68  2  0
 57 69  1  0
 54 70  1  0
 52 71  1  0
 49 72  1  0
 72 73  2  0
 72 74  1  0
 44 75  1  1
 39 76  1  0
 34 77  1  0
 33 78  1  0
 78 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  2  0
 82 83  1  0
 83 84  2  0
 80 85  1  0
 82  1  1  0
  2 24  1  6
 61 56  1  0
 84 79  1  0
 12  7  1  0
 20 15  1  0
 67 30  1  0
 36 31  2  0
 43 38  1  0
 65 45  1  0
 55 50  1  0
M  END
>  <Name>  (499) 
teicoplanin

>  <URL>  (499) 
https://mibig.secondarymetabolites.org/repository/BGC0000440/

>  <smiles>  (499) 
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)O)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)NC(C9=CC(=CC(=C9C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)O)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl

$$$$
streptomycin
     RDKit          2D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.4240   -6.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -5.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -4.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -5.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -7.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -8.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -9.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -9.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -8.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470  -10.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798  -10.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814  -11.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -9.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618   -6.2030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290   -6.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -8.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -7.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 12 15  1  1
 11 16  1  6
 16 17  2  3
 17 18  1  0
 17 19  1  0
 10 20  1  1
  9 21  1  6
 21 22  2  3
 22 23  1  0
 22 24  1  0
  4 25  1  6
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  6
 32 33  1  0
 29 34  1  1
 28 35  1  6
 27 36  1  1
 36 37  1  0
  3 38  1  0
 38 39  2  0
  3 40  1  6
  6  2  1  0
 13  8  1  0
 31 26  1  0
M  END
>  <Name>  (500) 
streptomycin

>  <URL>  (500) 
https://mibig.secondarymetabolites.org/repository/BGC0000724/

>  <smiles>  (500) 
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O

$$$$
1,8-dihydroxynaphthalene
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
  6  1  1  0
 11  3  1  0
M  END
>  <Name>  (501) 
1,8-dihydroxynaphthalene

>  <URL>  (501) 
https://mibig.secondarymetabolites.org/repository/BGC0001258/

>  <smiles>  (501) 
C1=CC2=C(C(=C1)O)C(=CC=C2)O

$$$$
brefeldin A
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.6913    8.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    6.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    6.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435    6.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828    5.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    3.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    2.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    1.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6997    5.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019    6.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 13 19  1  6
 10 20  1  6
 18  2  1  0
 12  8  1  0
M  END
>  <Name>  (502) 
brefeldin A

>  <URL>  (502) 
https://mibig.secondarymetabolites.org/repository/BGC0001141/

>  <smiles>  (502) 
C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O

$$$$
APE Ec
     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   19.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
  7 24  2  0
 24  2  1  0
M  END
>  <Name>  (503) 
APE Ec

>  <URL>  (503) 
https://mibig.secondarymetabolites.org/repository/BGC0000836/

>  <smiles>  (503) 
CC1=C(O)C=CC(/C=C/C=C/C=C/C=C/C=C/C=C/C(OC)=O)=C1

$$$$
capsular polysaccharide
     RDKit          2D

 90 96  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (504) 
capsular polysaccharide

>  <URL>  (504) 
https://mibig.secondarymetabolites.org/repository/BGC0000743/

>  <smiles>  (504) 
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)O)O)CO)CO)O)O

$$$$
Chivosazol
     RDKit          2D

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M  END
>  <Name>  (505) 
Chivosazol

>  <URL>  (505) 
https://mibig.secondarymetabolites.org/repository/BGC0001069/

>  <smiles>  (505) 
O(C)C1C(C2OC=C(C=CC=CC(C(C)C=C(C)C=CC=CC=CC(=O)OC(C(C)C(CC(C)O)O)C(C)C=CC=CC=CC(O)C1)OC1O[C@H](C)[C@@H](O)[C@H](OC)[C@H]1OC)N=2)C

$$$$
curacin A
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4398    3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    4.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -4.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -5.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549   -5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5586   -6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951   -7.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0258   -5.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4894   -4.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9566   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4201   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8873   -2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3509   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9603   -5.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4275   -4.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
  4  2  1  0
  9  5  1  0
M  END
>  <Name>  (506) 
curacin A

>  <URL>  (506) 
https://mibig.secondarymetabolites.org/repository/BGC0000043/

>  <smiles>  (506) 
C[C@H]1CC1C2=N[C@@H](CS2)/C=C\CC/C=C/C=C(\C)/CC[C@H](CC=C)OC

$$$$
oligomycin
     RDKit          2D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -3.6091   -6.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9660   -7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4709   -8.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -6.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -5.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -2.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3985   -2.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054   -4.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4554   -6.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8727   -7.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9331   -9.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4282   -9.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6331  -10.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9900  -11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414  -13.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8422  -13.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5922  -15.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622  -14.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817  -14.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865  -14.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637  -14.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959  -13.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432  -12.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9932  -11.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4105   -9.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865  -16.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421  -16.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850  -15.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449  -15.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0805  -14.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2578  -12.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0559  -11.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3533   -7.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8354   -5.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9046   -3.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 17 18  1  0
 18 19  1  1
 18 20  1  0
 14 21  1  6
  9 22  1  6
  8 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 40 46  1  1
 39 47  1  6
 38 48  1  6
 38 49  1  0
 35 50  1  1
 34 51  1  6
 33 52  1  1
 30 53  1  1
 29 54  1  6
 28 55  1  1
  7 56  1  1
  3 45  1  0
 11  6  1  0
 16 10  1  0
M  END
>  <Name>  (507) 
oligomycin

>  <URL>  (507) 
https://mibig.secondarymetabolites.org/repository/BGC0000117/

>  <smiles>  (507) 
CC[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@]3(O2)CC[C@H]([C@H](O3)C[C@H](C)O)C)C)OC(=O)/C=C/[C@H]([C@@H]([C@H](C(=O)[C@H]([C@@H]([C@H](C(=O)[C@@]([C@@H]([C@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C

$$$$
Cinnamycin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (508) 
Cinnamycin

>  <URL>  (508) 
https://mibig.secondarymetabolites.org/repository/BGC0000503/

>  <smiles>  (508) 


$$$$
Leupyrrin
     RDKit          2D

 52 56  0  0  0  0  0  0  0  0999 V2000
    0.1049   -7.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768   -8.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -9.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5315   -9.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450  -10.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153   -9.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882  -11.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017  -12.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449  -14.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584  -15.0229    0.0000 R   0  0  0  0  0  1  0  0  0  0  0  0
    1.5315   -7.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0701   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4797   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8096    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720   -0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210    1.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615    2.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    4.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149    3.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6850    5.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    5.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6971    5.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    7.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    5.4889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    5.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -4.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -4.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587   -6.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259   -5.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -4.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   -6.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 29 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 43 46  1  0
 46 47  1  0
 46 48  2  0
  1 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 11  1  1  0
 48 13  1  0
 47 14  1  0
 36 28  1  0
 45 41  2  0
M  END
>  <Name>  (509) 
Leupyrrin

>  <URL>  (509) 
https://mibig.secondarymetabolites.org/repository/BGC0000380/

>  <smiles>  (509) 
C1(OC/C(=C(/C)\CCC[*])/C/1=C/C1C2COC(=O)C(CC(C)C)CC(=O)OC3C(C)(CO)C(=O)OC3C(C)=CCC3NC(=CC=3)C(O2)=N1)CC(C)C

$$$$
validamycin
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  8  7  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
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  5 19  1  1
  4 20  1  6
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 22 21  1  1
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 25 30  1  6
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 23 32  1  6
  2 33  1  6
 33 34  1  0
  6  1  1  0
 13  8  1  0
 27 22  1  0
M  CHG  1   7   1
M  END
>  <Name>  (510) 
validamycin

>  <URL>  (510) 
https://mibig.secondarymetabolites.org/repository/BGC0000723/

>  <smiles>  (510) 
C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1[NH2+][C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO

$$$$
patellin 6
     RDKit          2D

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M  END
>  <Name>  (511) 
patellin 6

>  <URL>  (511) 
https://mibig.secondarymetabolites.org/repository/BGC0000478/

>  <smiles>  (511) 
C[C@H]([C@H]1C(=O)N[C@H](C2=N[C@@H](CS2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N1)C(C)C)CC5=CC=CC=C5)[C@@H](C)OC(C)(C)C=C)C(C)C)OC(C)(C)C=C

$$$$
trunkamide
     RDKit          2D

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  5 36  1  1
 16 12  1  0
 25 21  1  0
 58 53  1  0
M  END
>  <Name>  (512) 
trunkamide

>  <URL>  (512) 
https://mibig.secondarymetabolites.org/repository/BGC0000478/

>  <smiles>  (512) 
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C3=N[C@@H](CS3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)COC(C)(C)C=C)[C@@H](C)OC(C)(C)C=C)CC4=CC=CC=C4)C

$$$$
diaphorin
     RDKit          2D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9200    3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
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 14 15  1  0
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 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
 10 28  2  0
  7 29  1  1
 29 30  1  0
  7 31  1  0
  5 32  2  0
 31  2  1  0
 27 14  1  0
M  END
>  <Name>  (513) 
diaphorin

>  <URL>  (513) 
https://mibig.secondarymetabolites.org/repository/BGC0001092/

>  <smiles>  (513) 
C[C@@H]1[C@H](C)C(C[C@@](C(O)C(NC(O)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](CC(O)CO)O2)=O)(OC)O1)=C

$$$$
FR901464
     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
  -11.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  6
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 18 20  1  1
 18 21  1  0
 16 22  1  0
 22 23  1  0
 15 24  1  6
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 26 27  1  0
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 29 30  2  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
  7  2  1  0
 19 14  1  0
 23 16  1  0
M  END
>  <Name>  (514) 
FR901464

>  <URL>  (514) 
https://mibig.secondarymetabolites.org/repository/BGC0001096/

>  <smiles>  (514) 
C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@@](O2)(C)O)CO3)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C

$$$$
AK-toxin
     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
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 13 14  1  0
 14 15  2  0
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 17 18  1  0
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 13 23  1  0
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 27 28  1  0
 28 29  2  0
 28 30  1  0
  8  3  1  0
 25 23  1  0
M  END
>  <Name>  (515) 
AK-toxin

>  <URL>  (515) 
https://mibig.secondarymetabolites.org/repository/BGC0001262/

>  <smiles>  (515) 
CC(C1=CC=CC=C1)C(C(=O)OC(/C=C/C=C\C=C\C(=O)O)C2(CO2)C)NC(=O)C

$$$$
chlorothricin
     RDKit          2D

 66 73  0  0  0  0  0  0  0  0999 V2000
   -9.0277    7.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9156    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028    2.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  2  0
  2  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  9 17  1  0
 17 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  2  0
 27 26  1  1
 27 28  1  0
 28 29  1  6
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  6
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 44 55  2  0
 42 56  1  0
 34 57  1  0
 57 58  1  6
 57 59  1  0
 28 60  1  0
 60 61  1  0
 61 62  1  0
 27 63  1  0
 63 64  1  0
 64 65  1  1
 65 66  2  0
 17  7  1  0
 15  9  1  0
 65 13  1  0
 64 24  1  0
 59 30  1  0
 56 36  1  0
 52 45  1  0
 63 62  1  6
M  END
>  <Name>  (516) 
chlorothricin

>  <URL>  (516) 
https://mibig.secondarymetabolites.org/repository/BGC0000036/

>  <smiles>  (516) 
C[C@@H](C(C(O)=O)=C1)C[C@@]2(C(O)=C(O3)C(O2)=O)[C@@H]1C=CCCCC[C@@H]4C=C[C@@]([C@@H](O[C@@H]5C[C@H](O)[C@@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](OC(C7=C(C)C(Cl)=CC=C7OC)=O)C6)[C@@H](C)O5)CCC8)([H])[C@]8([H])[C@@H]4C3=O

$$$$
deschlorothricin
     RDKit          2D

 65 72  0  0  0  0  0  0  0  0999 V2000
   -9.0277    7.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9156    6.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1550    5.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5065    6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7458    5.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6186    7.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0429    3.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5642    5.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4521    4.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9689    4.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187    5.1114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5355    3.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4359    2.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    5.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3869    5.4817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    6.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6915    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4415    1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5536    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0055   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9060   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4726   -2.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028    2.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  3  7  2  0
  2  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  9 17  1  0
 17 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  2  0
 27 26  1  1
 27 28  1  0
 28 29  1  6
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 36 35  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  6
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 44 54  2  0
 42 55  1  0
 34 56  1  0
 56 57  1  6
 56 58  1  0
 28 59  1  0
 59 60  1  0
 60 61  1  0
 27 62  1  0
 62 63  1  0
 63 64  1  1
 64 65  2  0
 17  7  1  0
 15  9  1  0
 64 13  1  0
 63 24  1  0
 58 30  1  0
 55 36  1  0
 51 45  1  0
 62 61  1  6
M  END
>  <Name>  (517) 
deschlorothricin

>  <URL>  (517) 
https://mibig.secondarymetabolites.org/repository/BGC0000036/

>  <smiles>  (517) 
C[C@@H](C(C(O)=O)=C1)C[C@@]2(C(O)=C(O3)C(O2)=O)[C@@H]1C=CCCCC[C@@H]4C=C[C@@]([C@@H](O[C@@H]5C[C@H](O)[C@@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](OC(C7=C(C)C=CC=C7OC)=O)C6)[C@@H](C)O5)CCC8)([H])[C@]8([H])[C@@H]4C3=O

$$$$
citreoviridin
     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -0.8282  -16.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865  -15.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537  -15.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5037  -14.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297  -13.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135  -12.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955  -13.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240  -16.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902  -16.8307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  6
  5  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 18 26  1  0
  4 27  1  6
  3 28  1  6
  3 29  1  0
  6  2  1  0
 23 17  1  0
M  END
>  <Name>  (518) 
citreoviridin

>  <URL>  (518) 
https://mibig.secondarymetabolites.org/repository/BGC0001400/

>  <smiles>  (518) 
C[C@@H]1[C@]([C@H]([C@](O1)(C)/C=C(\C)/C=C/C=C/C=C/C2=C(C(=CC(=O)O2)OC)C)O)(C)O

$$$$
candicidin
     RDKit          2D

 79 81  0  0  0  0  0  0  0  0999 V2000
   10.5822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583   -1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5901   -2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875   -4.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671   -5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512   -6.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675   -7.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483   -8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675   -7.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512   -6.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1671   -5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9875   -4.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5901   -2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9583   -1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9583    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5901    2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0088    3.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9875    4.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1671    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1512    6.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9675    7.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6483    8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   10.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295    8.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    8.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9675    7.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    6.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    7.7856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1671    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9875    4.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067    5.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5901    2.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4378    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9638    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3914    0.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8710    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8246   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3969    2.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8765    2.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4024    3.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4488    5.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8820    4.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8356    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3151    3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8411    4.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8875    5.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4079    5.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3206    4.8748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4433    3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   10.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879    8.8590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3508    6.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4378   -1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9638   -3.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3914   -0.5839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0088   -3.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3508   -6.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1448   -7.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3285   -8.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1225  -10.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7327  -10.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5490  -10.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551   -8.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593  -10.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5267  -12.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3062  -11.3139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7182   -8.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 56 59  1  0
 49 60  1  0
 30 61  1  0
 28 62  1  0
 26 63  1  0
 21 64  1  0
 20 65  1  0
 65 66  2  0
 65 67  1  0
 19 68  1  0
 17 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  1  0
 73 77  1  0
 72 78  1  0
 71 79  1  0
 43  2  1  0
 58 53  1  0
 75 70  1  0
M  END
>  <Name>  (519) 
candicidin

>  <URL>  (519) 
https://mibig.secondarymetabolites.org/repository/BGC0000034/

>  <smiles>  (519) 
CC1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC1C(C)CC(C)C(CC(=O)C2=CC=C(C=C2)N)O)O)O)O)O)C(=O)O)O)OC3C(C(C(C(O3)C)O)N)O

$$$$
Malleobactin A
     RDKit          2D

 44 43  0  0  0  0  0  0  0  0999 V2000
    2.5981    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   11.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   12.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   13.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   11.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 25 32  2  0
 15 33  2  0
 10 34  2  0
  2 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 35 42  1  0
 42 43  1  0
 43 44  2  0
M  CHG  2  39   1  40  -1
M  END
>  <Name>  (520) 
Malleobactin A

>  <URL>  (520) 
https://mibig.secondarymetabolites.org/repository/BGC0000386/

>  <smiles>  (520) 
O=C(N[C@H]([C@@H](O)C(O)=O)C(N[C@@H](CO)C(N[C@@H](CCCN(O)C=O)C(NCCCCN)=O)=O)=O)[C@H](CCC[N+]([O-])=O)NC=O

$$$$
malleobactin B
     RDKit          2D

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.5981    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   11.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   12.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   13.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  2  0
 10 28  2  0
  5 29  2  0
  4 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 32 34  2  0
  2 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 35 41  1  0
 41 42  1  0
 42 43  2  0
M  END
>  <Name>  (521) 
malleobactin B

>  <URL>  (521) 
https://mibig.secondarymetabolites.org/repository/BGC0000386/

>  <smiles>  (521) 
O=C(N[C@@H](C(N[C@@H](CO)C(N[C@@H](CCCN(O)C([H])=O)C(NCCCCN)=O)=O)=O)[C@@H](O)C(O)=O)[C@H](CCCNO)NC([H])=O

$$$$
malleobactin C
     RDKit          2D

 43 42  0  0  0  0  0  0  0  0999 V2000
    2.5981    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   11.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   12.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   13.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  2  0
 10 28  2  0
  5 29  2  0
  4 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 32 34  2  0
  2 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 35 41  1  0
 41 42  1  0
 42 43  2  0
M  END
>  <Name>  (522) 
malleobactin C

>  <URL>  (522) 
https://mibig.secondarymetabolites.org/repository/BGC0000386/

>  <smiles>  (522) 
O=C(N[C@@H](C(N[C@@H](CO)C(N[C@@H](CCCN(O)C([H])=O)C(NCCCCN)=O)=O)=O)[C@@H](O)C(O)=O)[C@H](CCCN=O)NC([H])=O

$$$$
malleobactin D
     RDKit          2D

 85 84  0  0  0  0  0  0  0  0999 V2000
   -4.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 20 27  2  0
 10 28  2  0
  5 29  2  0
  4 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 32 34  2  0
  2 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 45 44  1  1
 45 46  1  0
 46 47  1  0
 48 47  1  1
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  6
 52 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  6
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  2  0
 56 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 64 71  2  0
 54 72  2  0
 49 73  2  0
 48 74  1  0
 74 75  1  6
 74 76  1  0
 76 77  1  0
 76 78  2  0
 46 79  2  0
 45 80  1  0
 80 81  1  0
 81 82  2  0
 35 83  1  0
 83 84  1  0
 84 85  2  0
M  CHG  2  40   1  41  -1
M  END
>  <Name>  (523) 
malleobactin D

>  <URL>  (523) 
https://mibig.secondarymetabolites.org/repository/BGC0000386/

>  <smiles>  (523) 
O=C(N[C@@H](C(N[C@@H](CO)C(N[C@@H](CCCN(O)C([H])=O)C(NCCCCN)=O)=O)=O)[C@@H](O)C(O)=O)[C@H](CCC/N=[N+]([O-])/CCC[C@@H](C(N[C@@H](C(N[C@@H](CO)C(N[C@@H](CCCN(O)C([H])=O)C(NCCCCN)=O)=O)=O)[C@@H](O)C(O)=O)=O)NC([H])=O)NC([H])=O

$$$$
Ericin S
     RDKit          2D

232241  0  0  0  0  0  0  0  0999 V2000
   25.1912    4.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6868    4.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3348    5.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4872    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9878    6.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5642    8.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.8018    9.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9903    8.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3770    8.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5753   10.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3868   11.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0000   10.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5344    3.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8864    1.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7340    0.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2295    0.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8775    1.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3731    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0211    3.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5167    3.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0860   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5904   -0.9636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9424   -2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4892   -1.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0043   -2.1575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.7140   -2.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8145   -4.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4617   -3.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3465   -1.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9936   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0407   -2.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7842   -3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2991    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8870    1.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8519    2.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4308    3.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9494    2.9103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7469    2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0989    0.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1539   -0.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8991   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1639   -2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586   -3.0725    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135   -3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3743   -2.7525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887   -3.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423   -5.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0815   -5.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5567   -6.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958   -1.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 84 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  2  0
 89 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
101103  1  0
 99104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
109110  1  0
109111  2  0
106112  1  0
112113  1  0
113114  1  0
114115  1  0
115116  1  0
114117  1  0
117118  1  0
118119  1  0
119120  1  0
120121  1  0
121122  1  0
120123  1  0
119124  1  0
124125  1  0
125126  1  0
126127  1  0
127128  1  0
126129  1  0
129130  1  0
130131  1  0
131132  1  0
132133  1  0
131134  1  0
134135  1  0
135136  1  0
136137  1  0
137138  1  0
138139  1  0
138140  2  0
136141  1  0
141142  1  0
142143  1  0
143144  1  0
144145  1  0
143146  1  0
146147  1  0
147148  1  0
148149  1  0
149150  1  0
150151  2  0
151152  1  0
152153  1  0
153154  2  0
148155  1  0
155156  1  0
156157  1  0
157158  1  0
158159  1  0
159160  1  0
158161  1  0
157162  1  0
162163  1  0
163164  1  0
164165  1  0
165166  1  0
166167  1  0
167168  1  0
168169  1  0
169170  1  0
170171  1  0
171172  1  0
167173  1  0
173174  1  0
173175  2  0
165176  2  0
164177  2  0
162178  2  0
155179  2  0
146180  2  0
141181  2  0
134182  2  0
129183  2  0
124184  2  0
117185  2  0
112186  2  0
104187  2  0
 97188  2  0
 87189  2  0
 82190  2  0
 81191  2  3
191192  1  0
 79193  2  0
 71194  2  0
 64195  2  0
 58196  2  0
 55197  2  0
 50198  2  0
 44199  2  0
 39200  2  0
 36201  2  0
 35202  1  0
202203  1  0
203204  1  0
 33205  2  0
 28206  2  0
 27207  1  0
207208  1  0
208209  2  0
 23210  1  0
210211  1  0
211212  1  0
212213  1  0
213214  1  0
214215  1  0
215216  1  0
215217  2  0
212218  1  0
218219  1  0
219220  1  0
220221  1  0
221222  1  0
222223  1  0
223224  1  0
224225  1  0
224226  1  0
221227  2  0
220228  2  0
218229  2  0
210230  2  0
 21231  2  0
 13232  2  0
  8  4  1  0
 12  7  1  0
223208  1  0
204 34  1  0
 43 31  1  0
 86 53  1  0
 96 91  1  0
133115  1  0
145127  1  0
154150  1  0
M  END
>  <Name>  (524) 
Ericin S

>  <URL>  (524) 
https://mibig.secondarymetabolites.org/repository/BGC0000511/

>  <smiles>  (524) 
NC(CC1=CNC2=C1C=CC=C2)C(NC(CCCCN)C(NC(CSCC(C(NC(C5C)C(N4C(C(NC([H])C(NC(CS5)C(NC(C(C)C)C(NC(C6C)C(NC([H])C(NC(C(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C(NC(CS6)C(NC(CC7=CC=CC=C7)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C8C)C(NC(C(CC)C)C(NC(C9C)C(NC(CS8)C(NC(CC(N)=O)C(NC(CS9)C(NC(CC%10=CNC=N%10)C(NC(C(CC)C)C(NC(C(NC(CCCCN)C(O)=O)=O)=C)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=CC)=O)=O)=O)=O)=O)=O)=O)=O)=O)CCC4)=O)=O)NC3=O)C(NC(CCC(O)=O)C(NC(C(NC3C(C)C)=O)=C)=O)=O)=O)=O

$$$$
chloramphenicol
     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
  7 17  1  1
  3 18  1  0
 18 19  2  0
 18 20  1  0
  6  1  1  0
M  CHG  2  18   1  20  -1
M  END
>  <Name>  (525) 
chloramphenicol

>  <URL>  (525) 
https://mibig.secondarymetabolites.org/repository/BGC0000893/

>  <smiles>  (525) 
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

$$$$
pyoluteorin
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    5.1648    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240    3.5332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
  3 17  1  0
  6  1  1  0
 14 10  1  0
M  END
>  <Name>  (526) 
pyoluteorin

>  <URL>  (526) 
https://mibig.secondarymetabolites.org/repository/BGC0000127/

>  <smiles>  (526) 
C1=CC(=C(C(=C1)O)C(=O)C2=CC(=C(N2)Cl)Cl)O

$$$$
biotin
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4135   -2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2567   -3.6666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7838   -1.5647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    4.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  3 13  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
  5  1  1  0
 16  2  1  0
M  END
>  <Name>  (527) 
biotin

>  <URL>  (527) 
https://mibig.secondarymetabolites.org/repository/BGC0001239/

>  <smiles>  (527) 
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2

$$$$
versipelostatin
     RDKit          2D

 78 85  0  0  0  0  0  0  0  0999 V2000
   -3.3056  -10.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603   -9.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -8.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -9.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -9.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -8.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -7.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642   -5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258   -4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -1.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2235   -0.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258   -4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -5.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537   -7.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979   -8.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1526   -7.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631   -6.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -5.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -3.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3841   -3.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7946   -2.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4283   -4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0178   -6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0620   -7.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -3.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6487   -9.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9309   -4.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -3.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -3.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -0.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388   -0.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578   -5.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9965   -7.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -9.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384  -10.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308  -11.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735  -12.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239  -11.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4316   -9.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667  -12.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658  -13.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7086  -14.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009  -15.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437  -16.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941  -15.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3017  -14.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9590  -13.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5521  -13.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7368  -16.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9872  -15.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3300  -16.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5804  -15.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4880  -13.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1453  -13.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8949  -14.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0530  -11.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7384  -13.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9231  -16.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2360  -18.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856  -18.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804  -12.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -9.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990  -11.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  2  0
 27 26  1  6
 27 28  1  0
 28 29  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  1
 29 35  1  6
 25 36  1  0
 23 37  1  1
 37 38  1  0
 22 39  1  0
 21 40  1  0
 40 41  2  0
 40 42  1  0
 16 43  1  1
 15 44  1  0
 13 45  1  6
  9 46  1  1
  8 47  1  1
 48 47  1  6
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  6
 51 55  1  1
 56 55  1  1
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  1
 59 63  1  0
 64 63  1  1
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  1  6
 67 71  1  1
 66 72  1  1
 58 73  1  1
 73 74  1  0
 50 75  1  1
  7 76  1  6
  5 77  1  1
 77 78  1  0
  3 24  1  0
 18 13  1  0
 42 18  1  0
 28 23  1  0
 33 27  1  0
 53 48  1  0
 61 56  1  0
 69 64  1  0
M  END
>  <Name>  (528) 
versipelostatin

>  <URL>  (528) 
https://mibig.secondarymetabolites.org/repository/BGC0001204/

>  <smiles>  (528) 
CC/C/1=C\[C@@H](C[C@H]([C@@H]([C@@H](CCC[C@@]2(C=C([C@@H](C[C@@]23C(=O)/C(=C(/[C@@]4([C@H]1C(=C[C@H]5[C@H]4[C@H](C(=O)C[C@@H]5O)C)C)CC)\O)/C(=O)O3)C)C)C)C)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@@H]7C[C@@H](C([C@@H](O7)C)O[C@@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)OC)O)C)CO

$$$$
medermycin
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    5.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    7.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    7.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 20 28  1  6
  4 29  1  6
 29 30  1  0
 29 31  1  0
  3 32  1  1
  7  2  1  0
 13  8  1  0
 18 10  1  0
 23 16  1  0
 22 27  1  1
M  END
>  <Name>  (529) 
medermycin

>  <URL>  (529) 
https://mibig.secondarymetabolites.org/repository/BGC0000245/

>  <smiles>  (529) 
C[C@@H]1[C@H]([C@@H](CC(O1)C2=CC3=C(C=C2)C(=O)C4=C(C3=O)[C@H](O[C@H]5[C@@H]4OC(=O)C5)C)N(C)C)O

$$$$
ent-pimara-8(14),15-diene
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 11 18  1  1
  2 19  1  0
 19 20  2  0
  7  2  1  0
 11  5  1  0
 15 10  1  0
M  END
>  <Name>  (530) 
ent-pimara-8(14),15-diene

>  <URL>  (530) 
https://mibig.secondarymetabolites.org/repository/BGC0000673/

>  <smiles>  (530) 
C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CCCC3(C)C)C)C=C

$$$$
Xenocoumacin 1
     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -12.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 10 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 23 31  1  0
 22 32  1  0
 21 33  1  0
 17  6  1  0
 13  8  1  0
M  END
>  <Name>  (531) 
Xenocoumacin 1

>  <URL>  (531) 
https://mibig.secondarymetabolites.org/repository/BGC0001054/

>  <smiles>  (531) 
CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(C(CCCN=C(N)N)N)O)O

$$$$
Xenocoumacin II
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399  -10.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546  -11.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537  -10.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -9.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 10 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 28  1  0
 21 29  1  0
 17  6  1  0
 13  8  1  0
 27 23  1  0
M  END
>  <Name>  (532) 
Xenocoumacin II

>  <URL>  (532) 
https://mibig.secondarymetabolites.org/repository/BGC0001054/

>  <smiles>  (532) 
CC(C)CC(C1CC2=C(C(=CC=C2)O)C(=O)O1)NC(=O)C(C(C3CCCN3)O)O

$$$$
eponemycin
     RDKit          2D

 28 28  0  0  0  0  0  0  0  0999 V2000
  -11.9158   -0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4386   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9256    0.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4745   -1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9972   -1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0331   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5559   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917   -3.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -5.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -3.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -4.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -5.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -6.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -4.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -5.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -2.8191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -3.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -4.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    0.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  1
 27 28  1  0
 26 24  1  0
M  END
>  <Name>  (533) 
eponemycin

>  <URL>  (533) 
https://mibig.secondarymetabolites.org/repository/BGC0000345/

>  <smiles>  (533) 
CC(C)CCCCC(=O)NC(CO)C(=O)N[C@@H](CC(=C)C)C(=O)[C@]1(CO1)CO

$$$$
syringolin A
     RDKit          2D

 35 35  0  0  0  0  0  0  0  0999 V2000
   -5.1478   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    6.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    9.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    9.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   11.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   11.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   13.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   11.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   11.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  2  0
 33 35  1  0
 17  4  1  0
M  END
>  <Name>  (534) 
syringolin A

>  <URL>  (534) 
https://mibig.secondarymetabolites.org/repository/BGC0001047/

>  <smiles>  (534) 
CC(C)C1/C=C/C(=O)NCC/C=C\C(C(=O)N1)NC(=O)C(C(C)C)NC(=O)NC(C(C)C)C(=O)O

$$$$
ectoine
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
  7  2  1  0
M  END
>  <Name>  (535) 
ectoine

>  <URL>  (535) 
https://mibig.secondarymetabolites.org/repository/BGC0000855/

>  <smiles>  (535) 
CC1=NCC[C@H](N1)C(=O)O

$$$$
9-methylstreptimidone
     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
  8 21  2  0
  7 22  1  6
 19 16  1  0
M  END
>  <Name>  (536) 
9-methylstreptimidone

>  <URL>  (536) 
https://mibig.secondarymetabolites.org/repository/BGC0000171/

>  <smiles>  (536) 
C/C=C\\C(C)=C\\[C@@H](C(C[C@H](O)CC(CC(N1)=O)CC1=O)=O)C

$$$$
1-heptadecene
     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
M  END
>  <Name>  (537) 
1-heptadecene

>  <URL>  (537) 
https://mibig.secondarymetabolites.org/repository/BGC0001162/

>  <smiles>  (537) 
CCCCCCCCCCCCCCCC=C

$$$$
betaenone C
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -5.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -2.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 10 18  1  0
 10 19  1  0
  8 20  1  0
  6 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 15  5  1  0
 12  7  1  0
M  END
>  <Name>  (538) 
betaenone C

>  <URL>  (538) 
https://mibig.secondarymetabolites.org/repository/BGC0001280/

>  <smiles>  (538) 
CCC(C)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)/C=C\O

$$$$
betaenone A
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -5.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -4.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 13 22  1  0
 10 23  1  0
 10 24  1  0
  8 25  1  0
  6 26  1  0
 14  5  1  0
 20  6  1  0
 12  7  1  0
M  END
>  <Name>  (539) 
betaenone A

>  <URL>  (539) 
https://mibig.secondarymetabolites.org/repository/BGC0001280/

>  <smiles>  (539) 
CCC(C)C1C2(C3C(CC(CC3C(C1(C)O)(/C(=C/O)/C2=O)O)(C)O)C)C

$$$$
momilactone
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5619    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9322    3.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    2.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  8  7  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  1
 10 20  1  6
  6 21  1  0
  2 22  1  0
 22 23  2  0
 21  2  1  0
 10  5  1  0
 18  8  1  0
 15  9  1  0
M  END
>  <Name>  (540) 
momilactone

>  <URL>  (540) 
https://mibig.secondarymetabolites.org/repository/BGC0000671/

>  <smiles>  (540) 
C[C@]1(CC[C@@H]2C(=C[C@@H]3[C@@H]4[C@@]2(CCC(=O)[C@@]4(C(=O)O3)C)C)C1)C=C

$$$$
tobramycin
     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  5  8  1  1
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 12 17  1  6
 11 18  1  1
 10 19  1  6
  4 20  1  6
  3 21  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  1
 28 29  1  0
 25 30  1  6
 23 31  1  6
  2 32  1  6
  6  1  1  0
 14  9  1  0
 27 22  1  0
M  END
>  <Name>  (541) 
tobramycin

>  <URL>  (541) 
https://mibig.secondarymetabolites.org/repository/BGC0000721/

>  <smiles>  (541) 
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N

$$$$
hectochlorin
     RDKit          2D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.6317    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476    6.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579    5.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0680    4.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    2.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -1.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2272   -1.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357   -1.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7627   -0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9428   -1.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4560    1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8445    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7337    3.1320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2382    4.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220    2.5592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3566    5.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960    6.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269    6.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    7.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3874    6.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4771    5.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978    7.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4183    7.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2514   -2.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6171   -3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4247   -3.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9692   -3.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    6.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928    7.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    6.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347    6.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    5.5200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3575    8.4619    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 22 26  1  6
 26 27  1  0
 26 28  1  0
 26 29  1  0
 13 30  1  0
 13 31  1  0
 12 32  1  1
 32 33  1  0
 33 34  2  0
 33 35  1  0
  3 36  1  6
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 24  2  1  0
 11  7  1  0
 21 17  1  0
M  END
>  <Name>  (542) 
hectochlorin

>  <URL>  (542) 
https://mibig.secondarymetabolites.org/repository/BGC0001000/

>  <smiles>  (542) 
C[C@H]1[C@@H](OC(=O)C2=CSC(=N2)[C@H](C(OC(=O)C3=CSC(=N3)[C@@H](OC1=O)C(C)(C)O)(C)C)OC(=O)C)CCCC(C)(Cl)Cl

$$$$
polytheonamide A
     RDKit          2D

352351  0  0  0  0  0  0  0  0999 V2000
   -0.2001    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1322   -2.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7731   -3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6514   -1.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985   -0.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995    1.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7002    4.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (543) 
polytheonamide A

>  <URL>  (543) 
https://mibig.secondarymetabolites.org/repository/BGC0000598/

>  <smiles>  (543) 
CC[C@H](C)[C@@H](C(=O)N[C@H](CC(=O)NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@H](C(=O)NC)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(=O)N)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)C(C)(C)C[S@@](=O)C)NC(=O)[C@@H](CC(=O)NC)NC(=O)CNC(=O)[C@@H](C(C)(C)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]([C@H](C(=O)NC)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(=O)NC)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](C(C)(C)O)NC(=O)[C@H]([C@@H](C)CC(=O)N)NC(=O)[C@@H](CC(=O)NC)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)(C)O)NC(=O)[C@@H](CC(=O)NC)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC(=O)[C@H](C(C)(C)CC)NC(=O)CNC(=O)C(=O)CCC(C)(C)C

$$$$
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M  END
>  <Name>  (544) 
polytheonamide B

>  <URL>  (544) 
https://mibig.secondarymetabolites.org/repository/BGC0000598/

>  <smiles>  (544) 
CC[C@H](C)[C@@H](C(=O)N[C@H](CC(=O)NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@H](C(=O)NC)O)C(=O)N[C@@H](C)C(=O)N[C@H](CC(=O)NC)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(=O)N)C(=O)N[C@H](C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)C(C)(C)C[S@](=O)C)NC(=O)[C@@H](CC(=O)NC)NC(=O)CNC(=O)[C@@H](C(C)(C)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]([C@H](C(=O)NC)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(=O)NC)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](C(C)(C)O)NC(=O)[C@H]([C@@H](C)CC(=O)N)NC(=O)[C@@H](CC(=O)NC)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C(C)(C)O)NC(=O)[C@@H](CC(=O)NC)NC(=O)[C@H](C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)CNC(=O)[C@H](C(C)(C)CC)NC(=O)CNC(=O)C(=O)CCC(C)(C)C

$$$$
rubradirin
     RDKit          2D

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M  CHG  2  66   1  68  -1
M  END
>  <Name>  (545) 
rubradirin

>  <URL>  (545) 
https://mibig.secondarymetabolites.org/repository/BGC0000141/

>  <smiles>  (545) 
CC1/C=C(/C(=O)C2=C3C(=CC(=C2O)C)C(=O)C4=C(C3=O)OC(CN4)(C(=O)C(C1OC(=O)C5=C(C(=CC(=N5)C(=O)NC6=C(OC7=C(C6=O)C=CC(=C7)OC)O)OC8CC(C(C(O8)C)OC)(C)[N+](=O)[O-])O)O)C)\C

$$$$
cytochalasin E
     RDKit          2D

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   -6.8251   -7.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 12 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 30 33  1  1
 30 34  1  0
 10 35  1  6
  8 36  1  6
 31  2  1  0
 12  6  1  0
  7  9  1  1
 11 16  1  6
 23 18  1  0
M  END
>  <Name>  (546) 
cytochalasin E

>  <URL>  (546) 
https://mibig.secondarymetabolites.org/repository/BGC0000983/

>  <smiles>  (546) 
C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@]2(C(=O)N[C@H]4CC5=CC=CC=C5)OC(=O)O/C=C/[C@@](C1=O)(C)O)C)C

$$$$
cytochalasin K
     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.8944    4.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5429    4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0488    4.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -6.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -3.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303   -1.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185   -2.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -1.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317   -1.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    2.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9878    2.5678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224   -0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11 23  1  6
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 29 32  1  1
 29 33  1  0
  9 34  1  0
  8 35  1  0
  7 36  1  1
 30  2  1  0
 11  6  1  0
 15 10  1  0
 22 17  1  0
M  END
>  <Name>  (547) 
cytochalasin K

>  <URL>  (547) 
https://mibig.secondarymetabolites.org/repository/BGC0000983/

>  <smiles>  (547) 
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@]2(C(=O)N[C@H]3CC4=CC=CC=C4)OC(=O)O/C=C/[C@@](C1=O)(C)O)C)C)O

$$$$
Abyssomicin C
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0045    6.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    5.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    5.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    5.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    4.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909    5.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -2.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
 11 10  1  1
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  6
 17  3  1  0
 23 14  1  0
 20 16  1  0
 21 18  1  0
M  END
>  <Name>  (548) 
Abyssomicin C

>  <URL>  (548) 
https://mibig.secondarymetabolites.org/repository/BGC0000001/

>  <smiles>  (548) 
C[C@@H](C1=O)C[C@H](C)C/C=C/[C@H]([C@@H](O)[C@@H]2OC3=C1C4=O)[C@]3(O4)C[C@H]2C

$$$$
Atrop-abyssomicin C
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0045    6.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    5.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8850    5.0315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    5.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    4.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909    5.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9335    1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3361   -2.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
 11 10  1  1
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  6
 17  3  1  0
 23 14  1  0
 20 16  1  0
 21 18  1  0
M  END
>  <Name>  (549) 
Atrop-abyssomicin C

>  <URL>  (549) 
https://mibig.secondarymetabolites.org/repository/BGC0000001/

>  <smiles>  (549) 
C[C@@H](C1=O)C[C@H](C)C/C=C/[C@H]([C@@H](O)[C@@H]2OC3=C1C4=O)[C@]3(O4)C[C@H]2C

$$$$
dehydrocurvularin
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -3.1097   -7.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -0.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -2.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -4.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 13 20  1  0
 11 21  1  0
 19  2  1  0
 15 10  1  0
M  END
>  <Name>  (550) 
dehydrocurvularin

>  <URL>  (550) 
https://mibig.secondarymetabolites.org/repository/BGC0000045/

>  <smiles>  (550) 
C[C@H]1CCC/C=C/C(=O)C2=C(C=C(C=C2CC(=O)O1)O)O

$$$$
marineosin
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -6.2877   -4.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   -3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909   -0.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1349    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    3.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6662    4.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847    4.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    3.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596    2.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7905   -1.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216   -3.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -2.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -4.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -5.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0335   -7.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -7.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3903   -7.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676   -4.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -0.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 21 27  1  0
 19 28  1  6
 28 29  1  0
 15 30  1  0
 18  2  1  0
 16  4  1  0
 30 12  1  0
 17 27  1  1
 22 26  1  0
M  END
>  <Name>  (551) 
marineosin

>  <URL>  (551) 
https://mibig.secondarymetabolites.org/repository/BGC0000091/

>  <smiles>  (551) 
C[C@H]1C[C@@H]2CCCCCCCC3=CC=C([C@H]2[C@@]4(O1)[C@@H](C/C(=C/5\C=CC=N5)/N4)OC)N3

$$$$
hygromycin B
     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.5271    8.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    7.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    7.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    9.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    9.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   10.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   11.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   11.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   10.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   13.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   14.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   14.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   15.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   16.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   15.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   17.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   18.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   18.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   15.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   12.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   11.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
 16 17  2  0
 16 18  1  0
 13 19  1  6
 12 20  1  1
  6 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 29 32  1  6
 32 33  1  0
 33 34  1  0
 27 35  1  6
 26 36  1  1
  9  4  1  0
 15 11  1  0
 30 25  1  0
 28 34  1  6
M  END
>  <Name>  (552) 
hygromycin B

>  <URL>  (552) 
https://mibig.secondarymetabolites.org/repository/BGC0000699/

>  <smiles>  (552) 
C/C(=C\C1=CC(=C(C=C1)O[C@H]2[C@H]([C@@H]([C@H](O2)C(=O)C)O)O)O)/C(=O)N[C@@H]3[C@@H]([C@H]([C@@H]4[C@H]([C@@H]3O)OCO4)O)O

$$$$
esperamicin
     RDKit          2D

 89 95  0  0  0  0  0  0  0  0999 V2000
    6.2313    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2880   -0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1312   -1.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7609   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5474   -1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7042   -0.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771   -2.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1844   -2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443   -5.4733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807   -4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -5.4733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115   -5.7852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750   -7.2118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5422   -7.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2902   -4.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -6.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -6.9338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303   -7.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -8.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6517   -3.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554   -2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918   -0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1955    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1263   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1226   -2.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5935   -1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6664    1.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7357    2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2029    2.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2722    4.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414    6.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451    7.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8123    6.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2759    5.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7431    5.1829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7468    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2833    7.7242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2140    5.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2177    7.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6775    4.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1448    4.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    8.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853    9.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8742    6.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705    5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -2.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6041   -4.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338   -4.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4931   -5.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -6.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770   -6.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -6.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -8.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -9.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4364   -3.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2276   -2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3447   -2.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583    0.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8718   -0.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2422   -0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4557   -1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8260   -0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7693    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3990    1.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9261    3.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3531    1.6909    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5099    3.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0395   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  3  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  3  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 20 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 17 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 38 42  1  0
 37 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 49 59  1  0
 59 60  1  0
 48 61  1  0
 61 62  1  0
 16 63  1  0
  5 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 68 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 67 75  1  0
 75 76  1  0
  4 77  1  0
  3 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 84 86  1  0
 83 87  1  0
 87 88  1  0
 82 89  1  0
  7  2  1  0
 21  9  1  0
 16 22  1  0
 40 35  1  0
 51 46  1  0
 70 65  1  0
 85 80  1  0
M  END
>  <Name>  (553) 
esperamicin

>  <URL>  (553) 
https://mibig.secondarymetabolites.org/repository/BGC0000056/

>  <smiles>  (553) 
CC1C(C(C(C(O1)OC2C#C/C=C/C#CC\3(C(C(=O)C(=C2/C3=C/CSSSC)NC(=O)OC)OC4CC(C(C(O4)C)O)OC(=O)C5=CC(=C(C=C5NC(=O)C(=C)OC)OC)OC)O)OC6CC(C(CO6)NC(C)C)OC)O)NOC7CC(C(C(O7)C)SC)O

$$$$
clorobiocin
     RDKit          2D

 49 53  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -6.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -9.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537  -10.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546  -11.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978  -12.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399  -10.4636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 11 24  2  0
  6 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
  3 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 36 39  1  6
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44 46  1  0
 40 47  2  0
 35 48  1  1
 48 49  1  0
 25  2  1  0
 27  9  1  0
 22 14  2  0
 37 30  1  0
 46 41  1  0
M  END
>  <Name>  (554) 
clorobiocin

>  <URL>  (554) 
https://mibig.secondarymetabolites.org/repository/BGC0000832/

>  <smiles>  (554) 
ClC1=C(C([H])=C([H])C(C(O[H])=C2N([H])C(C(C([H])=C3[H])=C([H])C(C([H])([H])/C([H])=C(C([H])([H])[H])/C([H])([H])[H])=C3O[H])=O)=C1OC2=O)O[C@]4([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([C@@]([C@@]4([H])O[H])([H])OC(C5=C([H])C([H])=C(C([H])([H])[H])N5[H])=O)([H])OC([H])([H])[H]

$$$$
kanamycin
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  5  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 12 17  1  6
 11 18  1  1
 10 19  1  6
  4 20  1  1
  3 21  1  6
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  1
 28 29  1  0
 25 30  1  6
 24 31  1  1
 23 32  1  6
  2 33  1  1
  6  1  1  0
 14  9  1  0
 27 22  1  0
M  END
>  <Name>  (555) 
kanamycin

>  <URL>  (555) 
https://mibig.secondarymetabolites.org/repository/BGC0000703/

>  <smiles>  (555) 
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N

$$$$
grisemycin
     RDKit          2D

129131  0  0  0  0  0  0  0  0999 V2000
   15.7988   -0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3921    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1395    1.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7328    2.2981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0735    4.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8209    5.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4763    6.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6930    7.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1716    8.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8687    6.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481    5.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0877    4.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7595    3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991    2.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    4.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    5.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447    8.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6729    8.8457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333   10.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4655   11.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   10.4491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   11.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   12.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   13.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   14.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   15.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7226   15.0501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   15.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8734   15.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   13.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   12.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298   13.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694   15.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371   16.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0653   15.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257   13.8651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4539   13.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143   11.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8425   10.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9029    9.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2311    8.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4989    9.5780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8270    8.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0948    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0344   11.1814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3022   11.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6304   11.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6908    9.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0190    9.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6600    7.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0190    6.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0137    5.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4162    4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9053    4.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1397    5.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2625    4.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.6853    5.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9625    3.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2354    3.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1616    3.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6664    3.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8143    2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0234    5.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1600    7.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0137   10.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4162   10.7448    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9053   10.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.1397    9.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8368    8.3837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8368    6.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.2932    6.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8982   12.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2418   13.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9136   14.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5096   14.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4492   15.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4230    8.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8874    7.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2156    6.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2915    7.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6351    8.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3069    9.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465   10.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3331   16.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6767   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   18.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2882   19.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   20.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5559   20.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8579   13.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   11.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0546   10.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   10.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7110    9.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   15.9564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4848   17.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   18.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   18.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1112   17.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   15.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   14.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541   13.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1219   12.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   13.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5105   14.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   15.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   13.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   10.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    9.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472    8.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9076    6.8591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    9.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   12.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0615   11.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770    8.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    5.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    4.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    6.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    3.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803    6.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9192    3.3392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6344    4.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0412    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2937    2.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2378   -0.6591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8311   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4904   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 55 61  2  0
 54 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 52 66  2  0
 51 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 49 74  2  0
 48 75  1  0
 75 76  1  1
 75 77  1  0
 77 78  1  0
 46 79  2  0
 45 80  2  0
 80 81  1  0
 43 82  2  0
 42 83  1  0
 83 84  1  0
 40 85  2  0
 37 86  2  0
 36 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  0
 89 91  2  0
 34 92  2  0
 33 93  1  0
 93 94  1  6
 93 95  1  0
 95 96  1  0
 31 97  2  0
 30 98  1  0
 98 99  1  0
 98100  1  0
 28101  2  0
 27102  1  0
102103  1  0
103104  2  0
104105  1  0
105106  2  0
106107  1  0
107108  2  0
 25109  2  0
 24110  1  0
110111  1  0
111112  1  0
112113  1  0
112114  2  0
 22115  2  0
 21116  1  0
 19117  2  0
 18118  1  0
118119  1  0
118120  1  0
 16121  2  0
 12122  2  0
  6123  2  0
  5124  2  0
124125  1  0
  3126  2  0
  2127  1  0
127128  1  0
127129  1  0
 11  7  1  0
 72 57  1  0
108103  1  0
M  END
>  <Name>  (556) 
grisemycin

>  <URL>  (556) 
https://mibig.secondarymetabolites.org/repository/BGC0000583/

>  <smiles>  (556) 
CC(C(N/C(C(N1C(CCC1)C(NC(C)C(NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(N/C(C(NC(C(NC(C(NC(C(NC2C(C)C)=O)CC(C)C)=O)CS/C=C\\NC2=O)=O)[C@H](C)CC)=O)=C/C)=O)CO)=O)[H])=O)CCC(N)=O)=O)[C@H](C)CC)=O)C(C)C)=O)CC3=CC=CC=C3)=O)CCC(N)=O)=O)C)=O)C(C)C)=O)=O)=O)=C\\C)=O)N(C)C

$$$$
trichothecene
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 17 23  1  6
 16 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 15 28  1  0
  5 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  7  2  1  0
 22  4  1  0
 19 15  1  0
 21 19  1  0
M  END
>  <Name>  (557) 
trichothecene

>  <URL>  (557) 
https://mibig.secondarymetabolites.org/repository/BGC0000931/

>  <smiles>  (557) 
CC1=CC2C(C[C@@H]1OC(=O)CC(C)C)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C

$$$$
tilivalline
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    1.3515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082   -2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6590   -1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649    1.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    3.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264    5.2311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    5.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    6.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    6.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    4.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    4.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
  4 17  1  1
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 16  1  1  0
 15  3  1  0
 11  6  1  0
 25 17  1  0
 25 20  1  0
M  END
>  <Name>  (558) 
tilivalline

>  <URL>  (558) 
https://mibig.secondarymetabolites.org/repository/BGC0000446/

>  <smiles>  (558) 
C1C[C@H]2[C@@H](NC3=C(C=CC=C3O)C(=O)N2C1)C4=CNC5=CC=CC=C54

$$$$
9-deoxy tilivalline
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -3.1476   -2.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -3.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5242   -4.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -6.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -6.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -5.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -4.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -3.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -4.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938   -5.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -3.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -5.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -6.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -6.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21  2  1  0
  8  3  1  0
 15 11  1  0
 19 14  1  0
 20 24  1  6
M  END
>  <Name>  (559) 
9-deoxy tilivalline

>  <URL>  (559) 
https://mibig.secondarymetabolites.org/repository/BGC0000446/

>  <smiles>  (559) 
O=C1C2=C(C=CC=C2)N[C@@H](C3=CNC4=C3C=CC=C4)[C@@]5([H])N1CCC5

$$$$
dihydroxy tilivalline
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.4153    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    7.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687   -1.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8946    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4097    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 23  2  1  0
 10  3  1  0
 17 13  1  0
 21 16  1  0
 22 26  1  1
M  END
>  <Name>  (560) 
dihydroxy tilivalline

>  <URL>  (560) 
https://mibig.secondarymetabolites.org/repository/BGC0000446/

>  <smiles>  (560) 
O=C1C2=C(C(O)=CC(O)=C2)N[C@@H](C3=CNC4=C3C=CC=C4)[C@@]5([H])N1CCC5

$$$$
dehydro tilivallin
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
    2.4153    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687   -1.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8946    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4097    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 22  2  1  0
  9  3  1  0
 16 12  1  0
 20 15  1  0
 21 25  1  1
M  END
>  <Name>  (561) 
dehydro tilivallin

>  <URL>  (561) 
https://mibig.secondarymetabolites.org/repository/BGC0000446/

>  <smiles>  (561) 
O=C1C2=C(C(O)=CC=C2)N[C@@H](C3=CNC4=C3C=CC=C4)[C@@]5([H])N1C=CC5

$$$$
dihydroxy-dehydro tilivallin
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
    2.4153    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183    7.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7063   -0.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687   -1.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9380    0.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359    2.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9076    3.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8946    1.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4097    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 23  2  1  0
 10  3  1  0
 17 13  1  0
 21 16  1  0
 22 26  1  1
M  END
>  <Name>  (562) 
dihydroxy-dehydro tilivallin

>  <URL>  (562) 
https://mibig.secondarymetabolites.org/repository/BGC0000446/

>  <smiles>  (562) 
O=C1C2=C(C(O)=CC(O)=C2)N[C@@H](C3=CNC4=C3C=CC=C4)[C@@]5([H])N1C=CC5

$$$$
Sch 18640
     RDKit          2D

114123  0  0  0  0  0  0  0  0999 V2000
    0.5825    4.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5324    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9073   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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113 76  1  0
109 92  1  0
M  END
>  <Name>  (563) 
Sch 18640

>  <URL>  (563) 
https://mibig.secondarymetabolites.org/repository/BGC0001473/

>  <smiles>  (563) 
C[C@H]([C@H](NC1=S)C2=NC([C@@H](N3)[C@](C4=NC(C(N[C@@](C(N/C(C5=N[C@@H](C(N[C@](C(C)(O)[C@@H](C)O)([H])C6=NC1=CS6)=O)CS5)=C\\C)=O)([H])[C@@H](C)O)=O)=CS4)(NC([C@H](C)NC(C(NC([C@H](C)NC([C@H]([C@@H](CC)C)N[C@@H]7C=CC8=C(N=C9C=C8[C@@H](O)C)[C@H]7O)=O)=O)=C)=O)=O)CC[C@@H]3C%10=NC(C(NC(C(NC(C(N)=O)=C)=O)=C)=O)=CS%10)=CS2)OC9=O

$$$$
spectinomycin
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
 10  9  1  1
 10 11  1  0
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 12 20  1  1
 20 21  1  0
 11 22  1  6
  6 23  1  1
  8  2  1  0
 16  6  1  0
 15 10  1  0
M  END
>  <Name>  (564) 
spectinomycin

>  <URL>  (564) 
https://mibig.secondarymetabolites.org/repository/BGC0000715/

>  <smiles>  (564) 
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O

$$$$
gallidermin
     RDKit          2D

150157  0  0  0  0  0  0  0  0999 V2000
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   30.2380   12.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2481   13.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1968   14.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9459   14.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4725   14.3311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9876   14.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8932   15.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6521   13.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6108   12.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9763   10.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5312   11.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7587   14.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2685   14.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6718   13.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1816   12.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2881   14.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8848   15.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3750   15.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4659   15.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5074   16.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0289   16.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0274   18.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    7.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7340   19.9634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
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 27 28  1  0
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 31 32  1  0
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 34 35  1  0
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 37 38  1  0
 26 39  1  6
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 44 45  2  0
 22 46  1  6
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 18 50  1  6
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 57 72  1  6
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 72 74  1  0
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 80 86  1  0
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 86 88  1  0
 88 89  1  0
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 90 91  1  0
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 94 95  1  0
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 99 98  1  1
 99100  1  0
100101  1  0
101102  1  0
103102  1  1
103104  1  0
104105  2  0
104106  1  0
106107  1  0
107108  2  0
108109  1  0
109110  1  0
111110  1  6
111112  1  0
112113  2  0
112114  1  0
114115  1  0
115116  1  0
116117  2  0
116118  1  0
115119  1  6
119120  1  0
120121  2  0
121122  1  0
122123  2  0
123124  1  0
124125  2  0
123126  1  0
111127  1  0
127128  1  0
128129  2  0
128130  1  0
130131  1  0
131132  1  0
132133  2  0
132134  1  0
134135  1  0
135136  1  0
136137  2  0
134138  1  1
138139  1  0
139140  2  0
140141  1  0
141142  2  0
142143  1  0
143144  2  0
130145  1  1
145146  1  0
146147  2  0
146148  1  0
 54149  1  6
  5150  1  1
 32 14  1  0
 45 40  1  0
 70 53  1  0
 69 65  1  0
136 99  1  0
118103  1  0
125120  1  0
144139  1  0
M  END
>  <Name>  (565) 
gallidermin

>  <URL>  (565) 
https://mibig.secondarymetabolites.org/repository/BGC0000514/

>  <smiles>  (565) 
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1CSC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCCN)CC2=CC=CC=C2)CC(C)C)C(=O)N[C@@H]3[C@@H](SC[C@@H](NC(=O)CNC(=O)[C@@H]4CCCN4C3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C/C)/C(=O)NCC(=O)N[C@@H]5CSC[C@@H]6C(=O)N/C=C/SC[C@H](C(=O)N[C@H](C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CC8=CC=CC=C8)CC(=O)N)C)N

$$$$
stipitatic acid
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (566) 
stipitatic acid

>  <URL>  (566) 
https://mibig.secondarymetabolites.org/repository/BGC0000154/

>  <smiles>  (566) 


$$$$
melithiazol
     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -3.5952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -1.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041   -3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041   -1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  3 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 10  6  1  0
 15 11  1  0
M  END
>  <Name>  (567) 
melithiazol

>  <URL>  (567) 
https://mibig.secondarymetabolites.org/repository/BGC0001009/

>  <smiles>  (567) 
C[C@H]([C@H](/C=C/C1=CSC(=N1)C2CSC(=N2)C(=C)C)OC)/C(=C\C(=O)OC)/OC

$$$$
polyoxin
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    3.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875    3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.5606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    6.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    6.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    4.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 14 15  1  0
 15 16  2  0
 14 17  1  0
 11 18  1  6
 10 19  1  6
  2 20  1  0
 20 21  2  0
 20 22  1  0
  8  1  1  0
 13  9  1  0
M  END
>  <Name>  (568) 
polyoxin

>  <URL>  (568) 
https://mibig.secondarymetabolites.org/repository/BGC0000877/

>  <smiles>  (568) 
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C(C=O)N)O)O)C(=O)O

$$$$
nosiheptide
     RDKit          2D

 82 91  0  0  0  0  0  0  0  0999 V2000
   -0.4624    5.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -3.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -3.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665   -9.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -9.9432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323  -10.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185  -11.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856  -11.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2746  -11.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6243  -10.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6883   -9.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3514   -8.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7877   -8.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5417   -6.6857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2385   -5.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930   -3.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6578    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9320   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731   -1.9723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9576    1.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9063    2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3869    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0624    1.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5449    1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7855    2.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4518    3.5017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6013    0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0517    0.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2072   -1.1775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2636   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8696   -3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7141   -1.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1081   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7704   -2.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3744    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3230    5.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8938    4.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451    3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    4.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9703    5.3963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6421    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8339    7.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0684    6.1520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    6.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0567   -8.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
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  9 11  1  0
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 12 13  1  0
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 21 81  1  0
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 80 19  1  0
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 32 28  1  0
 52 33  1  0
 36 40  1  0
 57 53  1  0
M  END
>  <Name>  (569) 
nosiheptide

>  <URL>  (569) 
https://mibig.secondarymetabolites.org/repository/BGC0000610/

>  <smiles>  (569) 
C/C=C\1/C2=NC(=CS2)C(=O)NC3CC(C(=O)OCC4=C5C(=C(C(=O)SCC(C6=NC(=CS6)C7=N/C(=C/8\NC(=CS8)C(=O)NC(=C)C(=O)N)/C(=O)C=C7C9=NC(=CS9)C(=O)NC(C(=O)N1)C(C)O)NC(=O)C1=CSC3=N1)NC5=CC=C4)C)O

$$$$
siomycin
     RDKit          2D

113122  0  0  0  0  0  0  0  0999 V2000
   -1.6864    2.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 61 57  1  0
 69 65  1  0
M  END
>  <Name>  (570) 
siomycin

>  <URL>  (570) 
https://mibig.secondarymetabolites.org/repository/BGC0000655/

>  <smiles>  (570) 
C/C=C/1\C2=NC(CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC4C(OC(=O)C5=NC6=C(C=CC(C6O)NC(C(=O)NC(=C)C(=O)NC(=C)C(=O)NC(C(=O)NC7(CC(C8=CSC4=N8)N=C(C7)C9=NC(=CS9)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C(C)C)C(=C5)C(C)O)C)C(C)(C(C)O)O

$$$$
kinamycin
     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.6381  -10.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -9.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542  -10.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -8.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -7.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -5.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -7.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -8.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6883   -9.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061   -9.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432  -10.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013  -11.2182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222  -11.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -8.5788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -7.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -6.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -8.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -5.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -6.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7974   -5.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
  9 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 23 33  1  0
 20 34  1  0
 34 35  3  0
  6 36  1  6
 10  5  1  0
 22  7  1  0
 31 21  1  0
 30 24  1  0
M  CHG  2  33  -1  34   1
M  END
>  <Name>  (571) 
kinamycin

>  <URL>  (571) 
https://mibig.secondarymetabolites.org/repository/BGC0000236/

>  <smiles>  (571) 
CC(=O)O[C@@H]1[C@H](C2=C([C@H]([C@@]1(C)OC(=O)C)OC(=O)C)C(=C3C2=C(C4=CC=CC(=O)C4=C3O)[O-])[N+]#N)O

$$$$
rebeccamycin
     RDKit          2D

 39 45  0  0  0  0  0  0  0  0999 V2000
   -8.0346   -3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9199   -4.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -9.2513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9843   -0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  7 10  1  6
  6 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
  4 38  1  1
 38 39  1  0
  8  3  1  0
 32 11  1  0
 17 12  2  0
 32 19  1  0
 36 20  1  0
 31 22  1  0
 28 23  1  0
M  END
>  <Name>  (572) 
rebeccamycin

>  <URL>  (572) 
https://mibig.secondarymetabolites.org/repository/BGC0000823/

>  <smiles>  (572) 
CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)NC5=O)CO

$$$$
microcin J25
     RDKit          2D

151158  0  0  0  0  0  0  0  0999 V2000
    3.6176    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -3.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153   -5.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0757   -3.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152   -5.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151   -5.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0756   -3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547   -6.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5546   -6.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2941   -7.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7941   -7.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5337   -9.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3150   -5.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5755   -3.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8150   -5.1410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6869   -6.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171   -5.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1292   -4.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2544   -2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7897   -2.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2670   -1.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8150    0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8277    1.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3756    2.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2923    0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3050    1.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3504    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3377   -0.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    1.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4337    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4210    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9564    1.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817    3.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9943    4.6470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5170    3.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650    5.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1483    7.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609    8.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089    9.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    9.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    8.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    7.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0776    6.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5423    6.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6256    7.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6383    8.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1862   10.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1989   11.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6635   11.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6762   12.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2242   13.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7595   14.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7469   12.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368   14.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1029    8.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1156    9.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5549    7.1839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0196    6.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4716    5.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590    4.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9363    5.1063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -2.4584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -3.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -5.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241   -3.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6846   -5.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1845   -5.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -3.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -6.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054   -7.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -7.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659   -8.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4449   -6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1844   -4.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4240   -3.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6844   -4.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4448   -6.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7053   -7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4657   -8.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7262  -10.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2263  -10.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658   -8.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053   -7.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4239   -3.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6634   -2.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -2.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4030   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (573) 
microcin J25

>  <URL>  (573) 
https://mibig.secondarymetabolites.org/repository/BGC0000581/

>  <smiles>  (573) 
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CCC(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N6)C(C)C)CC8=CN=CN8)C

$$$$
amicetin
     RDKit          2D

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M  END
>  <Name>  (574) 
amicetin

>  <URL>  (574) 
https://mibig.secondarymetabolites.org/repository/BGC0000953/

>  <smiles>  (574) 
CC1C(CCC(O1)N2C=CC(=NC2=O)NC(=O)C3=CC=C(C=C3)NC(=O)C(C)(CO)N)OC4C(C(C(C(O4)C)N(C)C)O)O

$$$$
Microsclerodermin
     RDKit          2D

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   -8.5068    3.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3543    9.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   12.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    9.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    5.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    4.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854    7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711    8.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    7.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700    8.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5694    8.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546    9.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6404   11.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4256   12.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9250   12.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6393   10.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541    9.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    2.0448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 17 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 32 36  1  0
 30 37  2  0
 16 38  2  0
 13 39  2  0
  7 40  2  0
  5 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  1
 43 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
  2 54  1  0
 54 55  1  0
 55 56  1  6
 55 57  1  0
 57 58  1  6
 57 59  1  0
 59 60  1  0
 60 61  2  0
 23 19  1  0
 28 22  1  0
 57 34  1  0
 53 48  1  0
 60 56  1  0
M  END
>  <Name>  (575) 
Microsclerodermin

>  <URL>  (575) 
https://mibig.secondarymetabolites.org/repository/BGC0001231/

>  <smiles>  (575) 
O=C([C@@H](O)[C@H](NC(C[C@@H](O)CNC(CNC([C@@H](CC1=CNC2=C1C=CC(Cl)=C2)NC(CN(C(C3)=O)C)=O)=O)=O)=O)[C@H](O)[C@@H](O)C/C=C/C4=CC=CC=C4)N[C@H](C5)[C@@]3(O)NC5=O

$$$$
flaviolin
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
  8 14  1  0
  2 15  1  0
  6  1  1  0
 12  4  1  0
M  END
>  <Name>  (576) 
flaviolin

>  <URL>  (576) 
https://mibig.secondarymetabolites.org/repository/BGC0000902/

>  <smiles>  (576) 
C1=C(C=C2C(=C1O)C(=CC(=O)C2=O)O)O

$$$$
Xenoamicin A
     RDKit          2D

 92 94  0  0  0  0  0  0  0  0999 V2000
   -9.5249    8.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3611    7.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9322    9.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1717   10.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1240   11.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   12.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   12.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   14.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   15.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1303   14.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9271   13.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   12.8186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   12.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   13.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871   13.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9476   14.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185   11.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578   10.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    8.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1165    9.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    7.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056    5.8087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    4.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    2.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    0.8355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    7.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663   12.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   14.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0632   12.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3636   11.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1708   13.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7483   10.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4336    6.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1454    4.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    3.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5740    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3821    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    0.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6008   -0.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6425    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4031   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6218    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5720    4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9296    6.2969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7717    7.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2678    7.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1099    8.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6060    8.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4560   10.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2981   11.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9217    6.0796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4178    5.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0717    4.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5678    4.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4099    5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9060    5.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7560    7.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2296    3.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8835    2.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0414    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6954   -0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8532   -1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1914   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5454    0.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7032   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2072   -0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5532    1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3650   -1.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0190   -2.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1769   -4.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6861   -5.4790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1269   -5.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2087   -4.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6495   -5.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7313   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4858   -7.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5016   -6.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603   -5.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6776   -4.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5150   -2.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.2599    7.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3793    8.6881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 21 27  2  0
 17 28  2  0
 11 29  2  0
  5 30  2  0
  4 31  1  1
 31 32  1  0
 31 33  1  0
  2 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 40 46  2  0
 38 47  1  1
 47 48  1  0
 47 49  1  0
 37 50  2  0
 35 51  1  6
 34 52  1  1
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  6
 55 57  1  0
 57 58  1  0
 54 59  1  1
 59 60  1  0
 60 61  1  0
 61 62  1  6
 62 63  1  0
 63 64  1  0
 63 65  1  0
 61 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 68 72  1  1
 72 73  1  0
 73 74  1  0
 74 75  1  1
 74 76  1  0
 76 77  1  0
 78 77  1  6
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 80 84  2  0
 79 85  1  0
 85 86  1  0
 86 87  1  0
 77 88  2  0
 73 89  2  0
 67 90  2  0
 60 91  2  0
 53 92  2  0
 42 25  1  0
 41 45  1  6
 87 78  1  0
M  END
>  <Name>  (577) 
Xenoamicin A

>  <URL>  (577) 
https://mibig.secondarymetabolites.org/repository/BGC0000464/

>  <smiles>  (577) 
O=C(N[C@H](C(N[C@H](C(C)C)C(N[C@@H](C(C)C)C(N[C@H](C)C(NCCC1=O)=O)=O)=O)=O)C(C)C)[C@@H]([C@H](OC([C@@H](NC([C@@H]2N1CCC2)=O)C(C)C)=O)C)NC([C@H]([C@H](C)CC)NC([C@@H](CC(C)C)NC([C@H](C(C)C)NC([C@@H](C)NC([C@H]3N(C(CCC)=O)CCC3)=O)=O)=O)=O)=O

$$$$
Xenoamicin B
     RDKit          2D

 93 95  0  0  0  0  0  0  0  0999 V2000
   -9.5249    8.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3611    7.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9322    9.3412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1717   10.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1240   11.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8498   12.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4232   12.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   14.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (578) 
Xenoamicin B

>  <URL>  (578) 
https://mibig.secondarymetabolites.org/repository/BGC0000464/

>  <smiles>  (578) 
O=C(N[C@H](C(N[C@H]([C@H](C)CC)C(N[C@@H](C(C)C)C(N[C@H](C)C(NCCC1=O)=O)=O)=O)=O)C(C)C)[C@@H]([C@H](OC([C@@H](NC([C@@H]2N1CCC2)=O)C(C)C)=O)C)NC([C@H]([C@H](C)CC)NC([C@@H](CC(C)C)NC([C@H](C(C)C)NC([C@@H](C)NC([C@H]3N(C(CCC)=O)CCC3)=O)=O)=O)=O)=O

$$$$
syringomycin
     RDKit          2D

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M  END
>  <Name>  (579) 
syringomycin

>  <URL>  (579) 
https://mibig.secondarymetabolites.org/repository/BGC0000437/

>  <smiles>  (579) 
CCCCCCCCC[C@@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CO)CCN)CCN)CCCN=C(N)N)CC2=CC=CC=C2)[C@@H](C(=O)O)O)[C@@H](CCl)O)O

$$$$
daptomycin
     RDKit          2D

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M  END
>  <Name>  (580) 
daptomycin

>  <URL>  (580) 
https://mibig.secondarymetabolites.org/repository/BGC0000336/

>  <smiles>  (580) 
CCCCCCCCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC3=O)CCCN)CC(=O)O)C)CC(=O)O)CO)[C@H](C)CC(=O)O)CC(=O)C4=CC=CC=C4N)C

$$$$
Taxlllaid
     RDKit          2D

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   -2.1892    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    6.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    7.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    9.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    7.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    5.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    6.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    6.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6239    5.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858    5.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    5.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953   -3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -6.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287   -7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -5.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -6.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -5.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 32 36  2  0
 25 37  2  0
 23 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 22 42  2  0
 15 43  2  0
 13 44  1  6
 44 45  1  0
 45 46  1  0
 45 47  1  0
 12 48  2  0
  8 49  2  0
  4 50  1  0
 50 51  2  0
  2 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 50 34  1  0
M  END
>  <Name>  (581) 
Taxlllaid

>  <URL>  (581) 
https://mibig.secondarymetabolites.org/repository/BGC0001133/

>  <smiles>  (581) 
O=C(N[C@@H]([C@@H](C)OC([C@H](C)NC([C@@H](NC([C@@H](CC(C)C)NC(C(NC([C@H](CC(C)C)NC(C(N1)C)=O)=O)CC(C)C)=O)=O)CC(C)C)=O)=O)C1=O)CCCC(C)C

$$$$
staurosporine
     RDKit          2D

 35 42  0  0  0  0  0  0  0  0999 V2000
    3.4199   -7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -5.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -4.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -5.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -8.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -9.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399  -10.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -8.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -7.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913   -4.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -3.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -1.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474   -4.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -5.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324   -7.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -8.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  4 32  1  1
 32 33  1  0
  3 34  1  1
 34 35  1  0
  7  2  1  0
 25  2  1  0
 27  8  1  0
 14  9  1  0
 27 15  1  0
 30 16  1  0
 26 18  1  0
 24 19  1  0
M  END
>  <Name>  (582) 
staurosporine

>  <URL>  (582) 
https://mibig.secondarymetabolites.org/repository/BGC0000825/

>  <smiles>  (582) 
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC

$$$$
kanamycin
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  5  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 12 17  1  6
 11 18  1  1
 10 19  1  6
  4 20  1  1
  3 21  1  6
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  1
 28 29  1  0
 25 30  1  6
 24 31  1  1
 23 32  1  6
  2 33  1  1
  6  1  1  0
 14  9  1  0
 27 22  1  0
M  END
>  <Name>  (583) 
kanamycin

>  <URL>  (583) 
https://mibig.secondarymetabolites.org/repository/BGC0000706/

>  <smiles>  (583) 
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N

$$$$
thiopeptin
     RDKit          2D

113122  0  0  0  0  0  0  0  0999 V2000
    0.5825    4.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    3.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    5.6953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -3.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -4.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8740   -5.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -6.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0425   -7.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425   -7.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3224   -6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4407   -5.6179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2872   -4.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8128   -2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9870   -1.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7995    0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2613    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4037    2.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2765    3.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1231    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9696    6.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8848    5.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3614    4.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2474    2.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7136    4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9452    4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872    4.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9872    4.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6132    6.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031    5.8496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5864    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2282   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2349   -1.9538    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6185   -5.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8678   -6.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8567   -8.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5355   -8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0171   -8.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920   -9.8869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -9.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3967   -8.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -7.4099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -5.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -6.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587   -6.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -8.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561   -6.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5333   -6.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9107   -5.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1139   -4.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780   -3.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7512   -2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608   -2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0972   -1.0263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0972    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7512    1.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3098    1.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4212    3.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780    3.2737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1139    4.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5333    5.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7833    7.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2833    7.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5333    5.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561    6.1731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587    6.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7537    7.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1896    8.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317    9.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9675   10.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379   10.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9107    5.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2455    6.4864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5870    0.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3313   -4.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6607   -7.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9636   -7.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276   -7.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044   -4.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4962   -4.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -3.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608   -4.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5704   -5.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1818   -6.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5852   -5.9949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7454   -6.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5022   -8.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6624   -9.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4191  -10.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0156  -11.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7724  -12.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8554  -10.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5793  -11.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2685   -9.2791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2030   -6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039   -8.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088   -4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -3.5304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    4.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217    5.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    7.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  2  0
  3  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  1
 31 33  1  0
 27 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 25 39  2  0
 24 40  1  6
 40 41  1  0
 21 42  2  0
 42 43  1  0
 19 44  2  0
 18 45  1  0
 45 46  1  6
 45 47  1  0
 16 48  2  0
 15 49  2  0
 49 50  1  0
 12 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  1
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  1
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  1
 65 66  1  0
 65 67  1  0
 64 68  1  0
 68 69  1  0
 69 70  1  1
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  1  0
 78 80  1  6
 73 81  1  0
 81 82  1  1
 63 83  2  0
 59 84  2  0
 57 85  2  0
 56 86  2  0
 52 87  2  0
 12 88  1  6
 88 89  1  0
 89 90  1  0
 90 91  1  6
 91 92  2  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
100102  2  0
 99103  2  0
 97104  2  0
 96105  2  0
 94106  2  0
 93107  2  0
107108  1  0
  9109  2  0
109110  1  0
  2111  1  0
111112  1  0
112113  2  0
 36  5  1  0
110  7  1  0
 90 11  1  0
 50 13  1  0
 41 22  1  0
 38 34  1  0
 81 69  1  0
 77 72  1  0
112 75  1  0
108 91  1  0
M  END
>  <Name>  (584) 
thiopeptin

>  <URL>  (584) 
https://mibig.secondarymetabolites.org/repository/BGC0001474/

>  <smiles>  (584) 
C[C@H]([C@H](NC1=S)C2=NC([C@@H](N3)[C@](C4=NC(C(N[C@@](C(N/C(C5=N[C@@H](C(N[C@](C(C)(O)[C@@H](C)O)([H])C6=NC1=CS6)=O)CS5)=C\\C)=O)([H])[C@@H](C)O)=O)=CS4)(NC([C@H](C)NC(C(NC([C@H](C)NC([C@H](C(C)C)N[C@@H]7C=CC8=C(N=C9C=C8[C@@H](O)C)[C@H]7O)=O)=O)=C)=O)=O)CC[C@@H]3C%10=NC(C(NC(C(NC(C(O)=O)=C)=O)=C)=O)=CS%10)=CS2)OC9=O

$$$$
safracin
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5235    1.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  6  5  1  1
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  1
 17 18  1  0
 18 19  2  0
 13 20  1  1
 11 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  6
 25 27  1  0
 10 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 31 34  1  0
 30 35  1  0
 35 36  1  0
  4 37  1  0
  3 38  1  0
 38 39  1  0
 19  2  1  0
 18  5  1  0
 15  6  1  0
 12  7  1  0
 32  9  1  0
M  END
>  <Name>  (585) 
safracin

>  <URL>  (585) 
https://mibig.secondarymetabolites.org/repository/BGC0000421/

>  <smiles>  (585) 
CC1=C(C(=C2[C@H]3[C@@H]4CC5=C([C@@H](N4[C@H]([C@H](N3C)CC2=C1)O)CNC(=O)[C@H](C)N)C(=O)C(=C(C5=O)C)OC)O)OC

$$$$
Fosfomycin
     RDKit          2D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.3660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    2.0490    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1160    2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3481    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    3.3660    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  3  5  1  6
  5  6  2  0
  5  7  1  0
  5  8  1  0
  4  2  1  0
M  CHG  4   7  -1   8  -1   9   1  10   1
M  END
>  <Name>  (586) 
Fosfomycin

>  <URL>  (586) 
https://mibig.secondarymetabolites.org/repository/BGC0000938/

>  <smiles>  (586) 
C[C@H]1[C@H](O1)P(=O)([O-])[O-].[Na+].[Na+]

$$$$
elloramycin
     RDKit          2D

 47 51  0  0  0  0  0  0  0  0999 V2000
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791    7.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7831    7.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 19 21  1  0
 21 22  1  0
 17 23  1  0
 15 24  1  0
 14 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
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 33 36  1  1
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 31 38  1  0
 38 39  1  0
 27 40  1  1
 40 41  1  0
  5 42  1  1
 42 43  1  0
  4 44  1  6
 44 45  1  0
  3 46  1  1
 46 47  1  0
  7  2  1  0
 18  9  1  0
 16 11  1  0
 34 13  1  0
 33 27  1  0
M  END
>  <Name>  (587) 
elloramycin

>  <URL>  (587) 
https://mibig.secondarymetabolites.org/repository/BGC0000219/

>  <smiles>  (587) 
C[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)OC)OC)OC)OC

$$$$
cornexistin
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4268   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8977    0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1892   -2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  2  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
  8 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 14 22  2  0
  7  4  1  0
 19  6  1  0
M  END
>  <Name>  (588) 
cornexistin

>  <URL>  (588) 
https://mibig.secondarymetabolites.org/repository/BGC0001436/

>  <smiles>  (588) 
O=C(OC1=O)C2=C1[C@@H](CCC)[C@H](O)C(C[C@H](O)/C(C2)=C\\C)=O

$$$$
Elansolid A1
     RDKit          2D

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5736   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3120    0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149   -1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296   -2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9177   -4.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3764   -3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
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 29 30  1  0
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 42 44  1  0
 44 45  2  0
  9  1  1  0
 45 39  1  0
 35  8  1  0
M  END
>  <Name>  (589) 
Elansolid A1

>  <URL>  (589) 
https://mibig.secondarymetabolites.org/repository/BGC0000178/

>  <smiles>  (589) 
[C@@]1(C)(O)C[C@@](C)(C)C2C1C=C(C)C([H])(/C=C\C=C\C=C/C(C(C)C(C/C=C(/C=C/C(O)=O)\C)O)O)C2C(OC)C1=CC=C(O)C=C1

$$$$
patellazole
     RDKit          2D

 62 64  0  0  0  0  0  0  0  0999 V2000
   10.8063   -3.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 45 49  1  0
 34 50  1  0
 29 51  1  0
 25 52  1  0
 24 53  1  0
 53 54  1  0
 23 55  1  0
 22 56  1  0
 21 57  1  0
 17 58  1  0
 14 59  1  0
 13 60  1  0
 11 61  1  0
  8 62  1  0
 32  8  1  0
 44 40  1  0
 47 45  1  0
M  END
>  <Name>  (590) 
patellazole

>  <URL>  (590) 
https://mibig.secondarymetabolites.org/repository/BGC0001107/

>  <smiles>  (590) 
CCC(C)OC(=O)C1(CCC(CC(C(C(=O)C(/C=C\CC(C(C(C(/C(=C/C=C/C(C(OC1=O)C(C)(/C=C(/C)\CC2=CSC(=N2)C3(C(O3)C)C)O)C)/C)OC)O)O)C)C)C)O)C)C

$$$$
aflatoxin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.9679    7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    7.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    6.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    8.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    3.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 15  4  1  0
 11  5  1  0
 23 16  1  0
 21 17  1  0
M  END
>  <Name>  (591) 
aflatoxin

>  <URL>  (591) 
https://mibig.secondarymetabolites.org/repository/BGC0000010/

>  <smiles>  (591) 
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1

$$$$
micacocidin
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9730   -4.0822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877   -5.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776   -6.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2276   -7.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7276   -7.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4776   -9.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -8.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767   -9.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276  -10.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377  -11.7236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2230  -12.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413  -13.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8495  -13.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514  -15.3112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377  -13.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9240  -11.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358  -10.5101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -6.2994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9821   -7.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  6
 18 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  1  0
  6 27  1  1
 27 28  1  0
  3 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 29 35  2  0
 35 36  1  0
 36 37  2  0
 37  2  1  0
 28  4  1  0
 25  7  1  0
 24 16  1  0
M  END
>  <Name>  (592) 
micacocidin

>  <URL>  (592) 
https://mibig.secondarymetabolites.org/repository/BGC0001014/

>  <smiles>  (592) 
OC1=C(C2=N[C@]([C@@]3([H])SC[C@]([C@@H](O)C(C)(C)C4=N[C@](C(O)=O)(C)CS4)([H])N3C)([H])CS2)C(CCCCC)=CC=C1

$$$$
PM100117
     RDKit          2D

111117  0  0  0  0  0  0  0  0999 V2000
  -19.5118  -16.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1131  -16.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -20.2020  -11.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (593) 
PM100117

>  <URL>  (593) 
https://mibig.secondarymetabolites.org/repository/BGC0001359/

>  <smiles>  (593) 
CCC(OC1CC(C)(O)C(OC2OC(C)C(CC2O)OC(=O)C(C)C(OC2CCC(O)C(C)O2)C2=CC3=C(C=C2)C(=O)C(C)=CC3=O)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)\C=C\CC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)CCC1C)O2

$$$$
PM100118
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M  END
>  <Name>  (594) 
PM100118

>  <URL>  (594) 
https://mibig.secondarymetabolites.org/repository/BGC0001359/

>  <smiles>  (594) 
[H]C1CC(OC(=O)C(C)C(OC2CCC(O)C(C)O2)C2=CC3=C(C=C2)C(=O)C(C)=CC3=O)C(C)OC1OC1C(C)OC(CC1(C)O)OC(CC)C(C)C(O)C(C)C(O)C(C)C1OC(=O)\C=C\CC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)CCC1C)O2

$$$$
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   -4.4231   -1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221   -3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0211   -4.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -4.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250   -5.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    1.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  7  2  1  0
 13  4  1  0
 19 12  1  0
M  END
>  <Name>  (595) 
trypacidin

>  <URL>  (595) 
https://mibig.secondarymetabolites.org/repository/BGC0001403/

>  <smiles>  (595) 
CC1=CC2=C(C(=C1)OC)C(=O)C3(O2)C(=CC(=O)C=C3OC)C(=O)OC

$$$$
tetronomycin
     RDKit          2D

 43 45  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    7.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    6.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    5.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    4.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    6.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9918    7.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3037    9.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0046   10.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8899    9.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8478   11.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4775   12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0613   12.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9046   14.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.0335    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  6
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 13 19  1  0
  6 20  1  1
 20 21  2  0
 21 22  1  0
 22 23  1  0
 24 21  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  1
 30 31  2  0
 31 32  1  0
 33 32  1  6
 33 34  1  0
 34 35  1  0
 36 35  1  1
 36 37  1  0
 36 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 25 42  1  6
  7  2  1  0
 17 12  1  0
 29 24  1  0
 37 33  1  0
M  CHG  2  19  -1  43   1
M  END
>  <Name>  (596) 
tetronomycin

>  <URL>  (596) 
https://mibig.secondarymetabolites.org/repository/BGC0000164/

>  <smiles>  (596) 
C[C@H]1CCC[C@H]([C@@H]1[C@@H](C)C(=O)C2=C(C(=C)OC2=O)[O-])/C=C(\CO)/[C@@H]3[C@H](CC[C@@H](O3)/C=C/C[C@@H]4CC[C@H](O4)[C@@H](C)OC)C.[Na+]

$$$$
thailandamide A
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   15.0000   25.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   24.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   24.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   25.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   23.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   23.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   24.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   23.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  1
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 33 50  2  0
 22 51  2  0
  2 52  2  0
 49 43  1  0
M  END
>  <Name>  (597) 
thailandamide A

>  <URL>  (597) 
https://mibig.secondarymetabolites.org/repository/BGC0000186/

>  <smiles>  (597) 
OC([C@H](C)[C@H](OC)/C(C)=C/C=C/C=C(C)/C=C/C[C@H](O)CC(/C=C/C=C(C)/C=C/[C@@H](C)NC([C@H](C)C/C=C/C[C@@H](O)CC1=CC=C(O)C=C1)=O)=O)=O

$$$$
thailandamide B
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   28.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  1
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
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 33 34  1  0
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 40 41  1  1
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 33 50  2  0
 22 51  2  0
  2 52  2  0
 49 43  1  0
M  END
>  <Name>  (598) 
thailandamide B

>  <URL>  (598) 
https://mibig.secondarymetabolites.org/repository/BGC0000186/

>  <smiles>  (598) 
OC([C@H](C)[C@H](OC)/C(C)=C/C=C/C=C(C)/C=C/C[C@H](O)CC(/C=C\\C=C(C)\\C=C\\[C@@H](C)NC([C@H](C)C/C=C/C[C@@H](O)CC1=CC=C(O)C=C1)=O)=O)=O

$$$$
thailandamide lactone
     RDKit          2D

 52 53  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000  -20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500  -22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9635  -21.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7537  -23.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2455  -23.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1272  -24.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0037  -24.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6138  -25.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5365  -24.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3797  -22.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4218  -25.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  6
 44 45  1  0
 43 46  1  0
 46 47  1  6
 46 48  1  0
 48 49  1  0
 48 50  2  0
 28 51  2  0
 17 52  2  0
  7  4  2  0
 49 41  1  0
M  END
>  <Name>  (599) 
thailandamide lactone

>  <URL>  (599) 
https://mibig.secondarymetabolites.org/repository/BGC0000186/

>  <smiles>  (599) 
OC(C=C1)=CC=C1C[C@H](O)C/C=C/C[C@@H](C)C(N[C@H](C)/C=C/C(C)=C/C=C/C(/C=C(O)/C=C/C=C(C)/C=C/C=C/[C@@]2(C)[C@@H](OC)[C@@H](C)C(O2)=O)=O)=O

$$$$
Rhizopodin
     RDKit          2D

104106  0  0  0  0  0  0  0  0999 V2000
   21.2719   18.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8242   20.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7356   18.6552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7515   19.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1834   17.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1675   16.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6152   14.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5993   13.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1356   13.9129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0312   11.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4789    9.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5675   11.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5516   10.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0879   10.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0719    9.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6082    9.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1605   11.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5197    8.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5038    6.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3201    7.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2265   10.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3851    7.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  1  0
 61 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 67 68  1  0
 67 69  1  0
 58 70  1  0
 70 71  1  0
 52 72  1  0
 72 73  1  0
 44 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 75 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  2  0
 81 83  1  0
 83 84  1  0
 83 85  1  0
 85 86  1  0
 86 87  1  0
 85 88  1  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 91 93  1  0
 93 94  2  0
 78 95  1  0
 43 96  1  0
 43 97  1  0
 39 98  1  0
 98 99  1  0
 28100  1  0
100101  1  0
 23102  2  0
 16103  1  0
 11104  1  0
 67 21  1  0
 99 37  2  0
 63 59  2  0
M  END
>  <Name>  (600) 
Rhizopodin

>  <URL>  (600) 
https://mibig.secondarymetabolites.org/repository/BGC0001111/

>  <smiles>  (600) 
[H]C(=O)N(C)/C=C/CC(OC)C(C(=O)CCC(C(OC)CC1OC(CC(O)CC(C=CC=CCC(OC)C2N=C(CC(O)C(C(OC(=O)CC(O)CC(C=CC=CCC(C3N=C(OC=3)CC(O)C1(C)C)OC)OC)CC(OC)C(CCC(=O)C(C)C(OC)C/C=C/N(C)C(=O)[H])C)(C)C)OC=2)OC)=O)C)C

$$$$
compactin
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  6
 14 19  1  6
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  1
 13  8  1  0
 17 12  1  0
 27 21  1  0
M  END
>  <Name>  (601) 
compactin

>  <URL>  (601) 
https://mibig.secondarymetabolites.org/repository/BGC0000039/

>  <smiles>  (601) 
CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O

$$$$
tirandamycin
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -5.6292   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5263    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8253    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1244    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4234    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7937    1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7974    2.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0474    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5802    3.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4655    4.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1056    0.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 23 28  1  0
  9 29  1  6
  7 30  1  6
 12  2  1  0
 10  3  1  0
  6  8  1  1
 26 22  1  0
M  END
>  <Name>  (602) 
tirandamycin

>  <URL>  (602) 
https://mibig.secondarymetabolites.org/repository/BGC0001052/

>  <smiles>  (602) 
C[C@H]1[C@@H]2C(=O)[C@H]3[C@](O3)([C@@](O2)(O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=O)C4=C(NCC4=O)O)C)C

$$$$
zeamine
     RDKit          2D

 59 58  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4760    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3731   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6721    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6721    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.9711   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2702    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5692   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8683    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1673   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4663    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7654   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0644    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0644    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.3634   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6625    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9615   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.2606    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5596   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8586    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8586    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.1577   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.4567    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.4567    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   59.7558   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.7558   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   61.0548    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.3538   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.0548    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.2606    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 47 59  2  0
M  END
>  <Name>  (603) 
zeamine

>  <URL>  (603) 
https://mibig.secondarymetabolites.org/repository/BGC0001056/

>  <smiles>  (603) 
CCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(O)CCNC(CC(O)CC(O)C(N)C(C)C)=O

$$$$
zeamine I
     RDKit          2D

 56 55  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4760    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   51.9615   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   53.2606    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.5596   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   55.8586    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   57.1577   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1577   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   58.4567    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.7558   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.4567    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.2606    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
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 49 50  1  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
 53 55  1  0
 47 56  2  0
M  END
>  <Name>  (604) 
zeamine I

>  <URL>  (604) 
https://mibig.secondarymetabolites.org/repository/BGC0001056/

>  <smiles>  (604) 
CCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(O)CCNC(CC(O)C(N)C(C)C)=O

$$$$
zeamine II
     RDKit          2D

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   46.7654   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   48.0644    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.3634   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   51.9615   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
M  END
>  <Name>  (605) 
zeamine II

>  <URL>  (605) 
https://mibig.secondarymetabolites.org/repository/BGC0001056/

>  <smiles>  (605) 
CCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(O)CCN

$$$$
Prezeamine
     RDKit          2D

 99100  0  0  0  0  0  0  0  0999 V2000
   58.1621   28.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   51.4121   24.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   49.1621   23.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6621   23.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9121   22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4121   22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6621   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1621   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4121   22.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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 10 11  1  0
 11 12  1  0
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 17 18  1  0
 18 19  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
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 24 26  1  0
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 31 32  1  0
 32 33  1  0
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 75 77  2  0
 74 78  1  0
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 93 95  2  0
 63 96  2  0
 58 97  2  0
 49 98  1  0
 47 99  2  0
 89 60  1  0
 85 81  1  0
M  END
>  <Name>  (606) 
Prezeamine

>  <URL>  (606) 
https://mibig.secondarymetabolites.org/repository/BGC0001056/

>  <smiles>  (606) 
CCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(O)CCNC(CC(CC(O)C(C(C)C)NC(C(C1C)NC(C(NC(C(NC(C(NC(CC(C(O)=O)N)=O)CC2=CN=CN2)=O)CC(N1)=O)=O)CC(N)=O)=O)=O)O)=O

$$$$
Prezeamine I
     RDKit          2D

 96 97  0  0  0  0  0  0  0  0999 V2000
   55.9121   27.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   49.1621   23.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6621   23.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   45.4121   22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8361    1.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 85 86  1  0
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 64 89  2  0
 62 90  1  0
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 91 92  1  0
 91 93  2  0
 61 94  2  0
 56 95  2  0
 47 96  2  0
 87 58  1  0
 83 79  1  0
M  END
>  <Name>  (607) 
Prezeamine I

>  <URL>  (607) 
https://mibig.secondarymetabolites.org/repository/BGC0001056/

>  <smiles>  (607) 
CCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(O)CCNC(CC(O)C(C(C)C)NC(C(C1C)NC(C(NC(C(NC(C(NC(CC(C(O)=O)N)=O)CC2=CN=CN2)=O)CC(N1)=O)=O)CC(N)=O)=O)=O)=O

$$$$
tautomycetin
     RDKit          2D

 43 43  0  0  0  0  0  0  0  0999 V2000
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   10.2760    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5260   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2760   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
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 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
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 29 30  1  0
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 31 32  2  0
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 33 35  1  0
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 32 38  1  0
 30 39  1  0
 21 40  1  0
 15 41  1  0
  3 42  1  0
 42 43  2  0
 36 31  1  0
M  END
>  <Name>  (608) 
tautomycetin

>  <URL>  (608) 
https://mibig.secondarymetabolites.org/repository/BGC0000157/

>  <smiles>  (608) 
CC/C(=C\C(=O)CC(C)CC(C)CCC(C(C)C(=O)CC(C(C)C(C)OC(=O)CC(C1=C(C(=O)OC1=O)C)O)O)O)/C=C

$$$$
bacillaene
     RDKit          2D

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   -9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 28 39  1  0
 23 40  1  0
 16 41  1  0
  5 42  1  0
M  END
>  <Name>  (609) 
bacillaene

>  <URL>  (609) 
https://mibig.secondarymetabolites.org/repository/BGC0001089/

>  <smiles>  (609) 
CC(C)CC(C(=O)NCCC/C=C\C=C\C(=C\C=C/C=C(/C)\C(CC(=O)N/C(=C\C=C\C=C\C(C)C(=O)O)/C)O)\C)O

$$$$
Entianin
     RDKit          2D

232240  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (610) 
Entianin

>  <URL>  (610) 
https://mibig.secondarymetabolites.org/repository/BGC0000506/

>  <smiles>  (610) 
NC(CC1=CNC2=C1C=CC=C2)C(NC(CCCCN)C(NC(CSCC(C(NC(C5C)C(N4C(C(NC([H])C(NC(CS5)C(NC(C(C)C)C(NC(C6C)C(NC([H])C(NC(CC(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C(NC(CS6)C(NC(CC7=CC=CC=C7)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C8C)C(NC(C(CC)C)C(NC(C9C)C(NC(CS8)C(NC(CC(N)=O)C(NC(CS9)C(NC(CCCCN)C(NC(C(CC)C)C(NC(C(NC(CCCCN)C(O)=O)=O)=C)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=CC)=O)=O)=O)=O)=O)=O)=O)=O)=O)CCC4)=O)=O)NC3=O)C(NC(CCC(O)=O)C(NC(C(NC3C(C)C)=O)=C)=O)=O)=O)=O

$$$$
Pseudomonic acid A
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (611) 
Pseudomonic acid A

>  <URL>  (611) 
https://mibig.secondarymetabolites.org/repository/BGC0000182/

>  <smiles>  (611) 


$$$$
trichamide
     RDKit          2D

 76 80  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (612) 
trichamide

>  <URL>  (612) 
https://mibig.secondarymetabolites.org/repository/BGC0000481/

>  <smiles>  (612) 
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)O)CO)CC(C)C)CCCN=C(N)N)CC5=CN=CN5

$$$$
2,3,4,5-tetrabromopyrrole
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (613) 
2,3,4,5-tetrabromopyrrole

>  <URL>  (613) 
https://mibig.secondarymetabolites.org/repository/BGC0001463/

>  <smiles>  (613) 


$$$$
anabaenopeptin NZ 857
     RDKit          2D

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M  END
>  <Name>  (614) 
anabaenopeptin NZ 857

>  <URL>  (614) 
https://mibig.secondarymetabolites.org/repository/BGC0001479/

>  <smiles>  (614) 
CC[C@@H](C)[C@H]1C(=O)NC(C(=O)N(CC(=O)N[C@H](C(=O)NCCCCC(C(=O)N1)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O

$$$$
nostamide A
     RDKit          2D

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   -0.5002   -6.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    2.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740    0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9276   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4072    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5000    2.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740   -0.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -4.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5817   -5.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0454   -4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0613   -6.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6135   -7.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1498   -7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1339   -6.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -5.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -5.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 12 20  1  0
 20 21  1  0
 20 22  2  0
 10 23  2  0
  8 24  1  0
 24 25  2  0
  2 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 26 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 48 49  1  0
 47 50  1  1
 44 51  2  0
 42 52  1  6
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 41 60  2  0
 37 61  2  0
 19 14  1  0
 46 24  1  0
 35 29  1  0
 59 54  1  0
M  END
>  <Name>  (615) 
nostamide A

>  <URL>  (615) 
https://mibig.secondarymetabolites.org/repository/BGC0001479/

>  <smiles>  (615) 
O=C(NCCCC[C@@H](NC(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O)C2=O)[C@H](CCC3=CC=C(O)C=C3)NC(CN(C)C([C@@H](NC([C@@H](N2)[C@@H](CC)C)=O)CCC4=CC=CC=C4)=O)=O

$$$$
Myxochromide C
     RDKit          2D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.8701    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    7.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    5.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    1.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471    1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    2.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7449    1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7646    0.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0341    2.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    4.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    3.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    7.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    7.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    9.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    9.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   10.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   10.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   11.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   13.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   14.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606   15.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   17.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   18.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   19.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   20.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   22.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585   23.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   24.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   26.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   27.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   28.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   30.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   31.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   32.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    9.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    8.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    8.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    1.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  6
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 29 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  6
  9 56  2  0
 54  1  1  0
 14 10  1  0
M  END
>  <Name>  (616) 
Myxochromide C

>  <URL>  (616) 
https://mibig.secondarymetabolites.org/repository/BGC0001423/

>  <smiles>  (616) 
C1(=O)N[C@@H](CC(C)C)C(N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)O[C@H](C)[C@H](N(C)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C)C(=O)N[C@@H]1C)=O

$$$$
apicidin
     RDKit          2D

 45 48  0  0  0  0  0  0  0  0999 V2000
    6.0850   -1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -4.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -0.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -0.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -3.3481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990   -4.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -7.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -7.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -4.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382   -8.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -9.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -9.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849  -10.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243  -11.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1028  -13.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552  -13.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917  -13.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702  -11.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122  -10.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665  -10.7432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105   -9.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2479   -5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3086   -4.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575   -4.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8181   -3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2670   -3.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3277   -2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9395   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7766   -3.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8372   -2.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  1  6
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  1  0
 17 37  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 24  5  1  0
 13  8  1  0
 34 26  1  0
 34 29  1  0
M  END
>  <Name>  (617) 
apicidin

>  <URL>  (617) 
https://mibig.secondarymetabolites.org/repository/BGC0000304/

>  <smiles>  (617) 
CCC(C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC

$$$$
geldanamycin
     RDKit          2D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -5.4210    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8070   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2152   -3.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326   -5.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681   -6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   -7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -8.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -8.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -7.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -6.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -3.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -2.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531  -10.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723  -11.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -9.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894  -10.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154  -11.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2683   -9.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618   -8.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5963   -5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7061   -3.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636   -1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2874   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 22 27  1  0
 27 28  1  0
 14 29  1  0
 10 30  1  6
 30 31  1  0
  9 32  1  1
 32 33  1  0
 33 34  2  0
 33 35  1  0
  8 36  1  0
  6 37  1  6
  5 38  1  1
  4 39  1  1
 39 40  1  0
 24  2  1  0
 25 18  1  0
M  END
>  <Name>  (618) 
geldanamycin

>  <URL>  (618) 
https://mibig.secondarymetabolites.org/repository/BGC0000067/

>  <smiles>  (618) 
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC

$$$$
rhizoxin A
     RDKit          2D

 45 49  0  0  0  0  0  0  0  0999 V2000
   -3.1609   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    3.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727    4.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8872    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731   -4.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5699   -4.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4033   -5.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2334   -3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    5.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886    6.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960    7.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238    8.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311   10.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9589   11.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6663   12.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7940   13.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5014   15.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5196   16.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7866   17.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3155   17.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   15.7105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   18.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2459   13.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    8.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7090    5.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8368    6.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    2.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  6
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 10 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 32 40  1  0
 28 41  1  0
 27 42  1  1
 42 43  1  0
  8 44  1  6
  6 45  1  6
 20  2  1  0
  7  5  1  0
 14 16  1  1
 24 18  1  0
 38 34  1  0
M  END
>  <Name>  (619) 
rhizoxin A

>  <URL>  (619) 
https://mibig.secondarymetabolites.org/repository/BGC0001112/

>  <smiles>  (619) 
C[C@@H]1/C=C/[C@@H]2[C@](O2)([C@H](C[C@H](OC(=O)[C@H]3[C@@H](O3)C[C@@H]4C[C@H]1OC(=O)C4)[C@H](C)[C@H](/C(=C/C=C/C(=C/C5=COC(=N5)C)/C)/C)OC)O)C

$$$$
hygrocin A
     RDKit          2D

 37 39  0  0  0  0  0  0  0  0999 V2000
   -8.3838    2.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6957    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4152    0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3601    2.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -5.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -6.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -7.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -7.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0213   -8.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192   -8.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9681   -7.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5782   -9.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2261   -6.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1701   -5.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7076   -4.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7862   -2.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3979   -1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1749   -4.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4691   -6.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760   -9.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 32 35  1  1
 31 36  1  1
 27 37  1  0
  3 34  1  0
 13  8  1  0
 20  9  1  0
M  END
>  <Name>  (620) 
hygrocin A

>  <URL>  (620) 
https://mibig.secondarymetabolites.org/repository/BGC0000075/

>  <smiles>  (620) 
CCC\1CCC(=O)C2=C3C(=CC(=C2O)C)C(=O)C(=CC3=O)NC(=O)C/C=C(\C(=O)O[C@H]([C@H](/C=C1)O)C)/C

$$$$
hygrocin B
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.7016   10.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    9.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9344    8.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346    8.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    7.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9650    6.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    7.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    5.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    3.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    3.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0374    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    6.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1264    7.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984    5.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    0.2536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5848    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    1.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    1.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    0.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    2.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5454    3.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7245    5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    6.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    7.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2185    5.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 32 35  1  6
 31 36  1  6
 22 37  1  6
  3 34  1  0
 13  8  1  0
 20  9  1  0
 27 18  1  0
M  END
>  <Name>  (621) 
hygrocin B

>  <URL>  (621) 
https://mibig.secondarymetabolites.org/repository/BGC0000075/

>  <smiles>  (621) 
CCC\1CCC(=O)C2=C3C(=CC(=C2O)C)C(=O)C4=C(C3=O)[C@](C=CC(=O)N4)(C(=O)O[C@H]([C@H](/C=C1)O)C)C

$$$$
fortimicin
     RDKit          2D

 38 37  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2990    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3481    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6471    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3971   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9462    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 14 17  1  6
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 13 23  1  1
 23 24  1  0
 12 25  1  1
 11 26  1  6
  6 27  1  1
  2 28  1  0
 29 30  1  0
 30 31  2  0
 30 32  2  0
 30 33  1  0
 34 35  1  0
 35 36  2  0
 35 37  2  0
 35 38  1  0
  8  3  1  0
 15 10  1  0
M  END
>  <Name>  (622) 
fortimicin

>  <URL>  (622) 
https://mibig.secondarymetabolites.org/repository/BGC0000695/

>  <smiles>  (622) 
CC([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H]([C@H]2O)N(C)C(=O)CN)OC)O)N)N)N.OS(=O)(=O)O.OS(=O)(=O)O

$$$$
gilvocarcin
     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -6.3650   -3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218    1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8921   -1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  2  0
 15 32  1  0
 32 33  1  0
  5 34  1  0
  4 35  1  0
  2 36  1  0
  7  3  1  0
 13  8  1  0
 18  9  1  0
 27 17  1  0
 27 22  1  0
M  END
>  <Name>  (623) 
gilvocarcin

>  <URL>  (623) 
https://mibig.secondarymetabolites.org/repository/BGC0000226/

>  <smiles>  (623) 
CC(C1C(C(C(O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=CC(=CC(=C54)OC)C=C)OC)O)O)O

$$$$
lipstatin
     RDKit          2D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.8107   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8107   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -4.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -5.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -7.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -9.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962  -10.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962  -11.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952  -12.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952  -13.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942  -14.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942  -16.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -2.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -4.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -3.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -4.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -5.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    1.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 13 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 28 33  1  6
 33 34  1  0
 34 35  2  0
 10  7  1  0
M  END
>  <Name>  (624) 
lipstatin

>  <URL>  (624) 
https://mibig.secondarymetabolites.org/repository/BGC0000382/

>  <smiles>  (624) 
CCCCCCC1C(OC1=O)C[C@H](C/C=C/C/C=C/CCCCC)OC(=O)[C@H](C(C)CC)NC=O

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (625) 
carotenoid

>  <URL>  (625) 
https://mibig.secondarymetabolites.org/repository/BGC0000635/

>  <smiles>  (625) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
kirromycin
     RDKit          2D

 57 59  0  0  0  0  0  0  0  0999 V2000
    6.8242  -26.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377  -26.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8809  -24.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5106  -23.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971  -24.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538  -22.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835  -21.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267  -20.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564  -19.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996  -18.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293  -17.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158  -18.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725  -16.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022  -15.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8113  -16.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454  -14.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537  -13.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418  -11.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601  -13.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455  -10.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240  -13.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860  -15.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3563  -15.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945  -23.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7520  -25.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2484  -25.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0872  -23.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4296  -22.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9333  -22.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2684  -21.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7647  -21.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6035  -20.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999  -20.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7574  -21.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3007  -23.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1662  -24.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9059  -26.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132  -26.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0155  -22.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  1
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 28 37  1  0
 18 38  1  1
 17 39  1  1
 13 40  1  6
 40 41  1  0
  3 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 45 53  1  0
 45 54  1  0
 44 55  1  1
 43 56  1  1
 42 57  1  6
 16 20  1  1
 29 35  1  0
 47 42  1  0
M  END
>  <Name>  (626) 
kirromycin

>  <URL>  (626) 
https://mibig.secondarymetabolites.org/repository/BGC0001070/

>  <smiles>  (626) 
CC[C@H](C(=O)NC/C=C/C=C(\C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(\C)/C(=C\2/C(=O)C=CNC2=O)/O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=C\C)(C)C)O)O)O

$$$$
chaetoglobosins
     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7040   -1.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873   -2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -4.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5168   -4.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597   -5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -5.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -4.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6313   -3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5219   -4.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4982   -3.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1766    0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8196   -6.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2200   -7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165   -7.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884    2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    4.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    5.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    7.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    8.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    7.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5284    5.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    5.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  4  3  1  6
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  9  7  1  6
  9 10  1  0
 10 11  1  6
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  1
 16 25  1  0
 14 26  1  6
 10 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  6
  5 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 28  3  1  0
  9  4  1  0
 22  9  1  0
 27 29  1  1
 41 33  1  0
 41 36  1  0
M  END
>  <Name>  (627) 
chaetoglobosins

>  <URL>  (627) 
https://mibig.secondarymetabolites.org/repository/BGC0000968/

>  <smiles>  (627) 
CC[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C/C[C@@H](/C=C(\\[C@H](C(=O)/C=C/C3=O)O)/C)C)[C@H]4[C@@]1(O4)C)[C@@H](C)C5=CNC6=CC=CC=C65

$$$$
valclavam
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   10.2760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
  9 19  1  0
  8 20  1  0
 20 21  2  0
 20 22  1  0
  4 23  1  0
 15 11  1  0
 17 13  1  0
M  END
>  <Name>  (628) 
valclavam

>  <URL>  (628) 
https://mibig.secondarymetabolites.org/repository/BGC0001151/

>  <smiles>  (628) 
CC(C)C(C(=O)NC(C(CC1CN2C(O1)CC2=O)O)C(=O)O)N

$$$$
2-hydroxyethylclavam
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
  4  1  1  0
  8  2  1  0
M  END
>  <Name>  (629) 
2-hydroxyethylclavam

>  <URL>  (629) 
https://mibig.secondarymetabolites.org/repository/BGC0001151/

>  <smiles>  (629) 
C1[C@H]2N(C1=O)C[C@@H](O2)CCO

$$$$
cyclooctatin
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118   -3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7248   -4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -4.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -5.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -4.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139   -3.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323   -2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688   -1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745   -2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8234   -2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773   -6.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -5.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2789   -5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 13 20  1  0
 11 21  1  0
 11 22  1  0
  7 23  1  0
  4  8  1  0
 17  7  1  0
 16 12  1  0
M  END
>  <Name>  (630) 
cyclooctatin

>  <URL>  (630) 
https://mibig.secondarymetabolites.org/repository/BGC0000677/

>  <smiles>  (630) 
CC(C)C\1CCC2(/C1=C\CC(C3C(CC(C3C2)CO)O)(C)O)C

$$$$
sterigmatocystin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.9679    7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    7.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    6.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    4.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    8.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  6
  8  9  2  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
 14  3  1  0
 18  4  1  0
 13  6  1  0
 11  7  1  0
 23 16  1  0
M  END
>  <Name>  (631) 
sterigmatocystin

>  <URL>  (631) 
https://mibig.secondarymetabolites.org/repository/BGC0000152/

>  <smiles>  (631) 
COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=C(C2=O)C(=CC=C5)O

$$$$
1-nonadecene
     RDKit          2D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
M  END
>  <Name>  (632) 
1-nonadecene

>  <URL>  (632) 
https://mibig.secondarymetabolites.org/repository/BGC0001160/

>  <smiles>  (632) 
CCCCCCCCCCCCCCCCCC=C

$$$$
(14Z)-1,14-Nonadecadiene
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (633) 
(14Z)-1,14-Nonadecadiene

>  <URL>  (633) 
https://mibig.secondarymetabolites.org/repository/BGC0001160/

>  <smiles>  (633) 


$$$$
ectoine
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
  7  2  1  0
M  END
>  <Name>  (634) 
ectoine

>  <URL>  (634) 
https://mibig.secondarymetabolites.org/repository/BGC0000854/

>  <smiles>  (634) 
CC1=NCC[C@H](N1)C(=O)O

$$$$
yatakemycin
     RDKit          2D

 49 57  0  0  0  0  0  0  0  0999 V2000
   -9.3930    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3930    5.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0940    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949    5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3812    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831    1.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0940    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9913   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -5.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1735   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -3.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2508   -3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545   -2.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -4.7057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -5.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -7.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409   -6.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -7.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518   -8.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2436   -9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8537   -7.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390   -6.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7390   -5.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1409   -5.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400   -2.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -4.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0380   -2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9936  -10.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2436  -11.6413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4936  -10.3423    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2436  -11.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7949    7.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 36 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
  4 49  1  0
 11  3  1  0
 10  6  1  0
 19 14  1  0
 18 16  1  0
 24 18  1  0
 27 23  1  0
 41 30  1  0
 41 33  1  0
 38 34  1  0
M  END
>  <Name>  (635) 
yatakemycin

>  <URL>  (635) 
https://mibig.secondarymetabolites.org/repository/BGC0000466/

>  <smiles>  (635) 
COC1=C(C=C2C=C(NC2=C1)C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)C6=C5C=C(N6)C(=O)N7CCC8=C9C=C(NC9=C(C(=C87)O)OC)C(=O)SC)O

$$$$
hypothemycin
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -7.5269   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541   -2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -3.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -3.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    3.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    4.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8012    5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    4.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4971    0.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0284    1.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0248    6.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    4.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    4.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 16 24  1  0
 24 25  1  0
 13 26  1  6
 12 27  1  0
 22  2  1  0
 10  8  1  0
 19 14  1  0
M  END
>  <Name>  (636) 
hypothemycin

>  <URL>  (636) 
https://mibig.secondarymetabolites.org/repository/BGC0000076/

>  <smiles>  (636) 
CC1C/C=C\C(=O)C2C(O2)CC([C@H](C3=CC(=CC(=C3C(=O)O1)O)OC)O)O

$$$$
Serobactin C
     RDKit          2D

 61 61  0  0  0  0  0  0  0  0999 V2000
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   12.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 17 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 34 44  2  0
 29 45  2  0
 23 46  2  0
 15 47  2  0
 10 48  2  0
  2 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 42 36  1  0
M  END
>  <Name>  (637) 
Serobactin C

>  <URL>  (637) 
https://mibig.secondarymetabolites.org/repository/BGC0000424/

>  <smiles>  (637) 
O=C(NC(C(O)C(O)=O)C(NC(CO)C(NC(C(O)C(O)=O)C(NC(C(C)O)C(NC(CO)C(NC1CCCN(O)C1=O)=O)=O)=O)=O)=O)CCCCCCCCCCCCC

$$$$
Serobactin B
     RDKit          2D

 59 59  0  0  0  0  0  0  0  0999 V2000
   15.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  2  0
 14 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 27 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 44 54  2  0
 39 55  2  0
 33 56  2  0
 25 57  2  0
 20 58  2  0
 12 59  2  0
 52 46  1  0
M  END
>  <Name>  (638) 
Serobactin B

>  <URL>  (638) 
https://mibig.secondarymetabolites.org/repository/BGC0000424/

>  <smiles>  (638) 
CCCCCCCCCCCC(NC(C(O)C(O)=O)C(NC(CO)C(NC(C(O)C(O)=O)C(NC(C(C)O)C(NC(CO)C(NC1CCCN(O)C1=O)=O)=O)=O)=O)=O)=O

$$$$
Serobactin A
     RDKit          2D

 57 57  0  0  0  0  0  0  0  0999 V2000
   12.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 42 52  2  0
 37 53  2  0
 31 54  2  0
 23 55  2  0
 18 56  2  0
 10 57  2  0
 50 44  1  0
M  END
>  <Name>  (639) 
Serobactin A

>  <URL>  (639) 
https://mibig.secondarymetabolites.org/repository/BGC0000424/

>  <smiles>  (639) 
CCCCCCCCCC(NC(C(O)C(O)=O)C(NC(CO)C(NC(C(O)C(O)=O)C(NC(C(C)O)C(NC(CO)C(NC1CCCN(O)C1=O)=O)=O)=O)=O)=O)=O

$$$$
pyrrolomycin
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  5  1  1  0
M  CHG  2   8   1  10  -1
M  END
>  <Name>  (640) 
pyrrolomycin

>  <URL>  (640) 
https://mibig.secondarymetabolites.org/repository/BGC0000131/

>  <smiles>  (640) 
C1=C(C(=C(N1)Cl)Cl)[N+](=O)[O-]

$$$$
melanin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    2.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782    4.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282    5.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    4.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    5.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    2.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042    3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    7.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23  2  1  0
 19  3  1  0
 17  4  1  0
 16  6  1  0
 16  9  1  0
M  END
>  <Name>  (641) 
melanin

>  <URL>  (641) 
https://mibig.secondarymetabolites.org/repository/BGC0000910/

>  <smiles>  (641) 
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O

$$$$
fusarin
     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.3110  -15.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808  -15.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909  -13.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827  -13.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092  -12.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193  -11.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111  -10.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -9.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -8.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -8.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -7.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -5.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -3.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    1.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -0.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    4.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    3.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 18 16  1  6
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  1  6
 20 18  1  0
 23 18  1  0
M  END
>  <Name>  (642) 
fusarin

>  <URL>  (642) 
https://mibig.secondarymetabolites.org/repository/BGC0001268/

>  <smiles>  (642) 
C/C=C(/C)\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C(=O)[C@@]12[C@@H](O1)[C@](NC2=O)(CCO)O

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (643) 
carotenoid

>  <URL>  (643) 
https://mibig.secondarymetabolites.org/repository/BGC0000637/

>  <smiles>  (643) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
nodularin
     RDKit          2D

 59 60  0  0  0  0  0  0  0  0999 V2000
    6.8067   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    1.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.7988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    6.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    4.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267    2.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021   -4.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -4.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -3.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -1.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285   -1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -6.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -6.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -6.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -2.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9276    0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4072   -0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3608    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8403    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7939    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3663   -0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8458   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3718   -2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8513   -2.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3773   -3.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4237   -5.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9441   -4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4182   -3.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4127   -1.7376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9386   -3.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9331   -1.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    5.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6702    6.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2224    8.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2384    9.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906   10.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7021    9.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    5.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6354    6.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    4.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 21 28  1  6
 28 29  2  0
 28 30  1  0
 17 31  1  1
 16 32  1  6
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  1
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 38 46  1  0
 46 47  1  0
 34 48  1  0
 12 49  1  6
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  3
 53 54  1  0
 53 55  1  0
  8 56  1  1
  7 57  1  6
 57 58  2  0
 57 59  1  0
  3 26  1  0
 45 40  1  0
M  END
>  <Name>  (644) 
nodularin

>  <URL>  (644) 
https://mibig.secondarymetabolites.org/repository/BGC0000396/

>  <smiles>  (644) 
C/C=C\1/C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O

$$$$
echinomycin
     RDKit          2D

 77 82  0  0  0  0  0  0  0  0999 V2000
    5.5816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    2.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    3.9258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -4.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -3.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -3.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -1.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -4.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -6.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -6.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -7.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -8.8400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681  -10.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395  -11.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081  -12.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053  -12.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338  -11.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652  -10.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -9.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -7.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994   -4.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    3.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8557    3.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326    5.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    7.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    8.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    9.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    9.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    9.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    9.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   10.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    7.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    6.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    5.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    4.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    6.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    8.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    8.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   10.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389   10.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   12.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   11.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   13.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   14.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   15.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   17.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   18.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562   18.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848   17.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162   16.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   14.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   13.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326    5.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    4.4542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    5.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 14 36  1  0
 36 37  1  0
 36 38  1  0
 13 39  1  0
 10 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 53 56  1  0
 52 57  1  0
 57 58  1  0
 57 59  1  0
 47 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 43 73  1  0
 40 74  1  0
  9 75  1  0
 75 76  1  0
  5 77  1  0
 22  2  1  0
 54  6  1  0
 35 26  1  0
 33 28  1  0
 72 63  1  0
 70 65  1  0
M  END
>  <Name>  (645) 
echinomycin

>  <URL>  (645) 
https://mibig.secondarymetabolites.org/repository/BGC0000339/

>  <smiles>  (645) 
CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C

$$$$
chrysomycin
     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 15 31  1  0
 31 32  1  0
  5 33  1  1
  4 34  1  6
  4 35  1  0
  3 36  1  6
  7  2  1  0
 13  8  1  0
 18  9  1  0
 27 17  1  0
 27 22  1  0
M  END
>  <Name>  (646) 
chrysomycin

>  <URL>  (646) 
https://mibig.secondarymetabolites.org/repository/BGC0000211/

>  <smiles>  (646) 
C[C@@H]1[C@@H]([C@@]([C@H]([C@@H](O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=CC(=CC(=C54)OC)C)OC)O)(C)O)O

$$$$
napsamycin A
     RDKit          2D

 60 64  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -3.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918   -2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1740   -4.8322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3308   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7011   -6.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9146   -6.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2849   -6.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7578   -4.5606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3875   -3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2307   -2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478   -6.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 37 41  1  0
 33 42  1  0
 42 43  2  0
 42 44  1  0
  3 45  1  0
  2 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
  8 12  1  0
 19 13  1  0
 40 35  1  0
 55 50  1  0
 59 52  1  0
M  END
>  <Name>  (647) 
napsamycin A

>  <URL>  (647) 
https://mibig.secondarymetabolites.org/repository/BGC0000950/

>  <smiles>  (647) 
CC(C(C(=O)N(/C=C/1\CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)[C@H](CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O

$$$$
napsamycin B
     RDKit          2D

 61 65  0  0  0  0  0  0  0  0999 V2000
   -9.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5046   -0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918   -2.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1740   -0.3640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3308    1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7011    1.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9146    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2849    1.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7578   -0.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3875   -1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2307   -2.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478    1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 21 32  1  0
 17 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 48 52  1  0
 44 53  1  0
 53 54  2  0
 53 55  1  0
 14 56  1  0
  4 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 58 61  1  0
  7  2  1  0
 60  3  1  0
 19 23  1  0
 30 24  1  0
 51 46  1  0
M  END
>  <Name>  (648) 
napsamycin B

>  <URL>  (648) 
https://mibig.secondarymetabolites.org/repository/BGC0000950/

>  <smiles>  (648) 
CC1C2=C(CC(N1)C(=O)N(C)C(C)C(C(=O)N(/C=C/3\CC(C(O3)N4C=CC(=O)NC4=O)O)C(=O)[C@H](CCSC)NC(=O)NC(CC5=CC(=CC=C5)O)C(=O)O)N)C=C(C=C2)O

$$$$
napsamycin C
     RDKit          2D

 60 64  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037    1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5046    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899    1.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478    3.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    5.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    6.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774    8.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4046    6.2393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613    4.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317    4.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1740    2.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 38 42  1  0
 34 43  1  0
 43 44  2  0
 43 45  1  0
  2 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  1  0
 53 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
  8 12  1  0
 19 13  1  0
 41 36  1  0
 55 50  1  0
 59 52  1  0
M  END
>  <Name>  (649) 
napsamycin C

>  <URL>  (649) 
https://mibig.secondarymetabolites.org/repository/BGC0000950/

>  <smiles>  (649) 
CC(C(C(=O)N/C=C\1/CC(C(O1)N2CCC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C4CC5=C(CN4)C=CC(=C5)O

$$$$
mureidomycin A
     RDKit          2D

 59 62  0  0  0  0  0  0  0  0999 V2000
    7.8850  -10.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -9.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -8.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -6.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981   -5.9111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -6.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -4.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172   -7.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2469   -6.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -8.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443   -9.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011  -10.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715  -11.4094    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8283  -12.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -9.5791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173  -11.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876  -11.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038  -11.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606  -13.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470  -14.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038  -15.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741  -16.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309  -17.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174  -18.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529  -18.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097  -16.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013  -18.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309  -14.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444  -13.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877  -15.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -9.0366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   -8.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3120   -8.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -6.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4992   -5.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9984   -5.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8417   -4.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0552   -3.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4255   -4.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6390   -3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1119   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0093   -3.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688   -6.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 37 41  1  0
 33 42  1  0
 42 43  2  0
 42 44  1  0
  3 45  1  0
  2 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 54 58  1  0
 50 59  1  6
  8 12  1  0
 19 13  1  0
 40 35  1  0
 57 52  1  0
M  END
>  <Name>  (650) 
mureidomycin A

>  <URL>  (650) 
https://mibig.secondarymetabolites.org/repository/BGC0000950/

>  <smiles>  (650) 
CC(C(C(=O)N(/C=C/1\CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)[C@H](CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)N(C)C(=O)[C@H](CC4=CC(=CC=C4)O)N

$$$$
mureidomycin B
     RDKit          2D

 59 62  0  0  0  0  0  0  0  0999 V2000
    7.8850  -10.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -9.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3579   -8.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -6.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -6.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -6.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -4.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443   -9.3075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3011  -10.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715  -11.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0876  -11.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444  -13.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309  -14.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877  -15.5462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741  -16.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173  -11.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038  -11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606  -13.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335  -11.3425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801  -12.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504  -11.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639  -12.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342  -11.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478  -12.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0910  -14.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206  -14.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071  -13.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6181  -12.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233  -13.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470  -14.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368  -14.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9417   -8.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849   -6.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3120   -8.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4688  -10.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5256   -7.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8959   -8.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1094   -7.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9526   -6.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1661   -5.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5365   -5.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6932   -7.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4797   -8.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0093   -3.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688   -6.3909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 10 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 38 42  1  0
 34 43  1  0
 43 44  2  0
 43 45  1  0
  2 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 54 58  1  0
 50 59  1  0
  8 12  1  0
 19 13  1  0
 41 36  1  0
 57 52  1  0
M  END
>  <Name>  (651) 
mureidomycin B

>  <URL>  (651) 
https://mibig.secondarymetabolites.org/repository/BGC0000950/

>  <smiles>  (651) 
CC(C(C(=O)N/C=C/1\CC(C(O1)N2CCC(=O)NC2=O)O)NC(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)C(CC4=CC(=CC=C4)O)N

$$$$
bacitracin
     RDKit          2D

100103  0  0  0  0  0  0  0  0999 V2000
    9.7340    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    1.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    2.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    5.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    7.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    5.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    4.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -0.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -2.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -5.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -7.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -5.0525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5583   -3.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -1.4882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -5.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -6.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -7.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -9.0707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -7.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -8.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1230   -7.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -9.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347  -10.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405  -12.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782   -9.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276  -10.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6583  -10.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525  -11.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969  -12.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961  -12.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1902  -14.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338  -14.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280  -16.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786  -17.1185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716  -16.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454  -11.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890  -12.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832  -13.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384  -11.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820  -12.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3761  -13.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7197  -14.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268  -14.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442  -10.1371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936   -9.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9994   -7.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4371   -9.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6873  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1712  -11.6721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382  -10.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7665   -9.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3172  -10.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8400   -8.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3190   -8.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8839   -7.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4067   -6.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733  -11.2341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0063    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994    3.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4945    2.5088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    7.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    7.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2038    8.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    7.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    8.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    9.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    9.8344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2145    8.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    7.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    5.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7636    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4210    5.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851    5.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 29 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 44 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 52 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 61 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
 74 79  1  0
 21 80  1  0
 80 81  1  0
 81 82  2  0
 81 83  1  0
 17 84  1  0
 84 85  1  0
 85 86  2  0
 85 87  1  0
 13 88  1  0
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
  9 94  1  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  2  0
 98 99  1  0
 99100  2  0
 36  5  1  0
 73 69  1  0
 93 89  1  0
100 95  1  0
M  END
>  <Name>  (652) 
bacitracin

>  <URL>  (652) 
https://mibig.secondarymetabolites.org/repository/BGC0000310/

>  <smiles>  (652) 
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4

$$$$
indigoidine
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 11 17  1  0
  2 18  1  0
  1  8  1  0
  9 15  1  0
M  END
>  <Name>  (653) 
indigoidine

>  <URL>  (653) 
https://mibig.secondarymetabolites.org/repository/BGC0000375/

>  <smiles>  (653) 
C\1=C(C(=O)NC(=O)/C1=C/2\C=C(C(=O)NC2=O)N)N

$$$$
molybdenum cofactor
     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000   -5.1962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   -7.7942    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -8.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -7.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.7500    0.0000 Mo  0  0  0  0  0  4  0  0  0  0  0  0
    6.3971    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
  3 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 25 26  2  0
 26 27  2  0
  7  2  1  0
 11  5  1  0
 16  9  1  0
M  CHG  5  18  -1  19  -1  23  -1  24  -1  26   2
M  END
>  <Name>  (654) 
molybdenum cofactor

>  <URL>  (654) 
https://mibig.secondarymetabolites.org/repository/BGC0000916/

>  <smiles>  (654) 
C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])[S-])OP(=O)([O-])[O-].O=[Mo+2]=O

$$$$
lipopolysaccharide
     RDKit          2D

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 45259  1  1
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319320  1  0
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 17326  1  1
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 21 16  1  0
150145  1  0
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 55 50  1  0
 66 61  1  0
 89 84  1  0
 98 93  1  0
118113  1  0
126121  1  0
139134  1  0
M  END
>  <Name>  (655) 
lipopolysaccharide

>  <URL>  (655) 
https://mibig.secondarymetabolites.org/repository/BGC0000773/

>  <smiles>  (655) 
CCCCCCCCCCCCCCCC1[C@H](OC([C@H]([C@@H]1OC(=O)CC(CCCCCCCCCCC)O)O)CO[C@H]2[C@H](C([C@@H](C(O2)CO[C@@]3(CC([C@H](C(O3)C(CO)O)O[C@H]4[C@@H](C([C@@H](C(O4)C(CO)O)OP(=O)(O)OP(=O)(O)OCCN)O[C@@H]5[C@@H](C([C@@H](C(O5)C(CO[C@@H]6[C@@H](C([C@](CO6)(C(CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]7C(C([C@@H](C(O7)CO[C@@H]8C(C([C@H](C(O8)CO)O)O)O)O)O[C@@H]9C(C([C@H](C(O9)CO)O)O)O[C@@H]1C(C([C@@H](C(O1)CO)O[C@@H]1C(C([C@H](C(O1)CO)O)OC1[C@@H](C(C([C@@H](O1)C)O[C@@H]1C(C([C@@H](C(O1)CO)O)O[C@@H]1C(C[C@H](C(O1)C)O)O)O[C@@H]1C(C([C@H](C(O1)CO)O)O)O)O)O)O)O)O[C@@H]1[C@H](C([C@@H](C(O1)CO)O)O)NC(=O)C)O)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CP(=O)(O)O

$$$$
pseurotin
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.7760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293    1.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928    1.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -4.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -4.2406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304   -5.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222   -5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1039   -6.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4938   -7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020   -7.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -6.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -3.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0569   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1812   -3.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  1
 26 27  1  0
 13 28  1  1
  8 29  1  0
  6 30  1  1
  5 31  1  6
 12  7  1  0
 16 11  1  0
 25 20  1  0
M  END
>  <Name>  (656) 
pseurotin

>  <URL>  (656) 
https://mibig.secondarymetabolites.org/repository/BGC0001037/

>  <smiles>  (656) 
CC/C=C\[C@@H]([C@@H](C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O

$$$$
azaspirene
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577    3.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0393    4.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374    6.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558    5.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -4.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -5.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911   -6.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -7.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479   -8.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911  -10.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -3.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692   -5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874   -2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -2.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442   -1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  3  5  1  6
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 15 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 13 26  1  0
 26 27  2  0
 26  4  1  0
 12  7  1  0
 24 13  1  0
M  END
>  <Name>  (657) 
azaspirene

>  <URL>  (657) 
https://mibig.secondarymetabolites.org/repository/BGC0001037/

>  <smiles>  (657) 
O[C@@H]([C@](N1)(O)CC2=CC=CC=C2)C3(OC(/C=C/C=C/CC)=C(C)C3=O)C1=O

$$$$
iso-migrastatin
     RDKit          2D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    5.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0047    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3038    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6028    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6028    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9019    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9019   -0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2009    2.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2009    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999    4.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9019    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 15 32  1  0
  4 33  1  1
 33 34  1  0
  3 35  1  6
 14  2  1  0
 31 24  1  0
M  END
>  <Name>  (658) 
iso-migrastatin

>  <URL>  (658) 
https://mibig.secondarymetabolites.org/repository/BGC0000177/

>  <smiles>  (658) 
C[C@H]1[C@@H]([C@H](/C=C/CC/C=C/C(=O)O[C@H]1/C(=C/[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C)OC)O

$$$$
migrastatin
     RDKit          2D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887    5.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -5.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -5.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -7.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7816   -8.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478   -9.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5474  -10.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136  -12.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132  -13.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794  -14.6790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465  -12.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0803  -11.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137  -10.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807  -10.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 15 18  1  6
 18 19  1  0
  5 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  4 35  1  0
 16  2  1  0
 34 27  1  0
M  END
>  <Name>  (659) 
migrastatin

>  <URL>  (659) 
https://mibig.secondarymetabolites.org/repository/BGC0000177/

>  <smiles>  (659) 
C[C@@H]1/C=C(\[C@H](OC(=O)/C=C/CC/C=C/[C@@H]([C@H]1O)OC)[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C

$$$$
Dorrigocin A
     RDKit          2D

 36 36  0  0  0  0  0  0  0  0999 V2000
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  6 22  1  1
  2 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 24 34  1  0
 34 35  1  0
 23 36  1  1
 21 14  1  0
M  END
>  <Name>  (660) 
Dorrigocin A

>  <URL>  (660) 
https://mibig.secondarymetabolites.org/repository/BGC0000177/

>  <smiles>  (660) 
C[C@H](/C=C(\C)/[C@@H]([C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)O)[C@@H]([C@H](/C=C/CC/C=C/C(=O)O)OC)O

$$$$
Dorrigocin B
     RDKit          2D

 36 36  0  0  0  0  0  0  0  0999 V2000
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 10 20  1  0
 20 21  1  0
  9 22  1  1
  6 23  1  6
  2 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 29  1  0
M  END
>  <Name>  (661) 
Dorrigocin B

>  <URL>  (661) 
https://mibig.secondarymetabolites.org/repository/BGC0000177/

>  <smiles>  (661) 
C[C@@H](/C=C(\C)/[C@@H]([C@@H](C)[C@@H]([C@H](/C=C/CC/C=C/C(=O)O)OC)O)O)C(=O)CCCC1CC(=O)NC(=O)C1

$$$$
13-epi-Dorrigocin A
     RDKit          2D

 36 36  0  0  0  0  0  0  0  0999 V2000
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  6 22  1  6
  2 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 24 34  1  0
 34 35  1  0
 23 36  1  1
 21 14  1  0
M  END
>  <Name>  (662) 
13-epi-Dorrigocin A

>  <URL>  (662) 
https://mibig.secondarymetabolites.org/repository/BGC0000177/

>  <smiles>  (662) 
C[C@H](/C=C(\C)/[C@H]([C@H](C)C(=O)CCCC1CC(=O)NC(=O)C1)O)[C@@H]([C@H](/C=C/CC/C=C/C(=O)O)OC)O

$$$$
yanuthone D
     RDKit          2D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -4.9330  -13.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830  -12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830  -12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330  -11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330  -11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (663) 
yanuthone D

>  <URL>  (663) 
https://mibig.secondarymetabolites.org/repository/BGC0000170/

>  <smiles>  (663) 
CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)C(=O)C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)/C)/C)C

$$$$
enniatin
     RDKit          2D

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M  END
>  <Name>  (664) 
enniatin

>  <URL>  (664) 
https://mibig.secondarymetabolites.org/repository/BGC0000342/

>  <smiles>  (664) 
CCCC[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)CC)C)C(C)C)C(C)C)C)C(C)C

$$$$
megalomicin A
     RDKit          2D

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M  END
>  <Name>  (665) 
megalomicin A

>  <URL>  (665) 
https://mibig.secondarymetabolites.org/repository/BGC0000092/

>  <smiles>  (665) 
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O

$$$$
megalomicin B
     RDKit          2D

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  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 15 19  1  1
 14 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
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 25 26  1  0
 25 27  1  6
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 29 30  2  0
 29 31  1  0
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 51 57  1  6
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  9 60  1  6
  6 61  1  1
  5 62  1  6
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  4 64  1  0
 18  3  1  0
 26 21  1  0
 41 36  1  0
 54 49  1  0
M  END
>  <Name>  (666) 
megalomicin B

>  <URL>  (666) 
https://mibig.secondarymetabolites.org/repository/BGC0000092/

>  <smiles>  (666) 
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O

$$$$
megalomicin C1
     RDKit          2D

 67 70  0  0  0  0  0  0  0  0999 V2000
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 26 21  1  0
 44 39  1  0
 57 52  1  0
M  END
>  <Name>  (667) 
megalomicin C1

>  <URL>  (667) 
https://mibig.secondarymetabolites.org/repository/BGC0000092/

>  <smiles>  (667) 
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)OC(=O)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O

$$$$
megalomicin C2
     RDKit          2D

 68 71  0  0  0  0  0  0  0  0999 V2000
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    1.1546   11.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   11.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9790    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2183    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7548   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5154   -0.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6427   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5698    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4987    3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9029    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0910    3.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9613    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2006    1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5521    0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6642   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4248   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0734   -1.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0535    0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8625    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5199   -1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867   -2.7614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  1
 14 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 24 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 23 33  1  6
 23 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 13 38  1  1
 12 39  1  6
 40 39  1  6
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  6
 42 47  1  6
 47 48  1  0
 47 49  1  0
 41 50  1  1
 11 51  1  6
 11 52  1  0
 53 52  1  6
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  1
 56 60  1  6
 55 61  1  6
 61 62  1  0
 61 63  1  0
  9 64  1  6
  6 65  1  1
  5 66  1  6
  4 67  1  6
  4 68  1  0
 18  3  1  0
 26 21  1  0
 45 40  1  0
 58 53  1  0
M  END
>  <Name>  (668) 
megalomicin C2

>  <URL>  (668) 
https://mibig.secondarymetabolites.org/repository/BGC0000092/

>  <smiles>  (668) 
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CC)(C)OC(=O)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O

$$$$
alginate
     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 15 24  1  0
 14 25  1  0
  5 26  1  0
  4 27  1  0
  8  3  1  0
 18 13  1  0
M  CHG  2  11  -1  21  -1
M  END
>  <Name>  (669) 
alginate

>  <URL>  (669) 
https://mibig.secondarymetabolites.org/repository/BGC0000726/

>  <smiles>  (669) 
COC1C(C(C(OC1C(=O)[O-])OC2C(C(C(OC2C(=O)[O-])OC)O)O)O)O

$$$$
moenomycin
     RDKit          2D

109114  0  0  0  0  0  0  0  0999 V2000
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    3.1399  -10.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727  -10.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455   -8.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -2.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 13 16  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 12 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  3
 60 61  1  0
 60 62  1  0
 24 63  1  6
 63 64  2  0
 63 65  1  0
 23 66  1  6
 23 67  1  0
 22 68  1  6
 68 69  1  0
 69 70  2  0
 69 71  1  0
 10 72  1  6
 72 73  1  0
 74 73  1  6
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  1  6
 80 81  1  0
 77 82  1  1
 76 83  1  6
 75 84  1  1
  5 85  1  1
 85 86  1  0
 86 87  2  0
 86 88  1  0
  4 89  1  6
  3 90  1  1
 91 90  1  6
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 95 96  1  0
 95 97  1  6
 97 98  2  0
 97 99  1  0
 99100  1  0
100101  2  0
101102  1  0
102103  1  0
103104  1  0
104105  2  0
101106  1  0
 94107  1  6
 93108  1  6
 92109  1  1
  7  2  1  0
 14  9  1  0
 26 21  1  0
 79 74  1  0
 96 91  1  0
104100  1  0
M  CHG  3  30  -1  36  -1  65  -1
M  END
>  <Name>  (670) 
moenomycin

>  <URL>  (670) 
https://mibig.secondarymetabolites.org/repository/BGC0000805/

>  <smiles>  (670) 
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@]([C@H](O[C@@H]3OP(=O)([O-])OC[C@H](C(=O)[O-])OC/C=C(\C)/CC/C=C/C(C)(C)CCC(=C)C/C=C(\C)/CCC=C(C)C)C(=O)[O-])(C)O)OC(=O)N)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)NC6=C(CCC6=O)O)O)O)O

$$$$
fusaricidin B
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (671) 
fusaricidin B

>  <URL>  (671) 
https://mibig.secondarymetabolites.org/repository/BGC0001152/

>  <smiles>  (671) 


$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (672) 
carotenoid

>  <URL>  (672) 
https://mibig.secondarymetabolites.org/repository/BGC0000639/

>  <smiles>  (672) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
Tu 3010
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8565    2.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241    0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975    1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    3.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  1  0
  8 10  2  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 12  3  1  0
M  END
>  <Name>  (673) 
Tu 3010

>  <URL>  (673) 
https://mibig.secondarymetabolites.org/repository/BGC0001352/

>  <smiles>  (673) 
CCC1=C(O)[C@](CC(N)=O)(SC1=O)\C=C(/C)C=C

$$$$
lycosantalonol
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.9559   -8.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9559   -7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -6.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -4.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578   -1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8578   -2.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1843   -0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -3.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -2.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2549   -6.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 12 20  1  6
  6 21  1  0
  2 22  1  0
 16 12  1  0
 18 13  1  0
 17 15  1  0
M  END
>  <Name>  (674) 
lycosantalonol

>  <URL>  (674) 
https://mibig.secondarymetabolites.org/repository/BGC0001322/

>  <smiles>  (674) 
CC(=CCCC(C)(C(=O)CC[C@@]1(C2CC3C1(C3C2)C)C)O)C

$$$$
F9775A
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0365   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182   -8.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1401   -5.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135   -7.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464   -5.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 19 27  1  0
 15 28  1  0
 13 29  1  0
  7  2  1  0
 12  4  1  0
 24 10  1  0
 22 13  1  0
 19 14  1  0
M  END
>  <Name>  (675) 
F9775A

>  <URL>  (675) 
https://mibig.secondarymetabolites.org/repository/BGC0000057/

>  <smiles>  (675) 
CC1=CC2=C(C(=C1)O)OC3=C(O2)C4(C5C(=CC(=O)C5(C(=O)C4=C(C3=O)O)O)C)C

$$$$
F9775B
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2537   -0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4105    1.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8777    1.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6277    0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1195    0.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6240   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4672   -2.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5819   -3.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9943   -1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2958    2.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 19 27  1  0
 17 28  1  0
 15 29  1  0
  7  2  1  0
 12  4  1  0
 17 10  1  0
 24 16  1  0
 23 18  1  0
M  END
>  <Name>  (676) 
F9775B

>  <URL>  (676) 
https://mibig.secondarymetabolites.org/repository/BGC0000057/

>  <smiles>  (676) 
CC1=CC2=C(C(=C1)O)OC3=C(O2)C(=O)C(=C4C3(C5C(=CC(=O)C5(C4=O)O)C)C)O

$$$$
Orsellinic acid
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
  4 12  1  0
  7  2  1  0
M  END
>  <Name>  (677) 
Orsellinic acid

>  <URL>  (677) 
https://mibig.secondarymetabolites.org/repository/BGC0000057/

>  <smiles>  (677) 
CC1=CC(=CC(=C1C(=O)O)O)O

$$$$
Myxochromide C
     RDKit          2D

 56 57  0  0  0  0  0  0  0  0999 V2000
    1.8701    6.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    7.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336    5.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288    1.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0900    0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    2.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    0.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -0.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8642    1.5487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8383    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471    1.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4362    2.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7449    1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7646    0.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0341    2.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3019    4.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7915    3.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1842    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    6.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    7.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626    7.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955    9.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    9.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   10.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9866   10.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   11.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   13.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   14.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2606   15.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935   17.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2266   18.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   19.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925   20.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   22.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585   23.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915   24.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245   26.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575   27.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905   28.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8235   30.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   31.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   32.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    8.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301    9.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4406    8.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    7.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    8.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    1.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 18 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  6
 30 31  1  0
 30 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 29 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  6
  9 56  2  0
 54  1  1  0
 14 10  1  0
M  END
>  <Name>  (678) 
Myxochromide C

>  <URL>  (678) 
https://mibig.secondarymetabolites.org/repository/BGC0001424/

>  <smiles>  (678) 
C1(=O)N[C@@H](CC(C)C)C(N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)O[C@H](C)[C@H](N(C)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C)C(=O)N[C@@H]1C)=O

$$$$
Macbecin I
     RDKit          2D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -5.4210    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8070   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2152   -3.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326   -5.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681   -6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   -7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -8.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -8.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -7.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -6.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -3.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -2.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    1.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344    2.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6842  -10.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -9.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563  -11.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823  -12.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076  -11.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -8.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5963   -5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7061   -3.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3086   -2.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636   -1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2874   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 23 27  1  0
 27 28  2  0
 14 29  1  0
 10 30  1  6
  9 31  1  1
 31 32  1  0
 32 33  2  0
 32 34  1  0
  8 35  1  0
  6 36  1  6
  5 37  1  1
 37 38  1  0
  4 39  1  1
 39 40  1  0
 24  2  1  0
 27 18  1  0
M  END
>  <Name>  (679) 
Macbecin I

>  <URL>  (679) 
https://mibig.secondarymetabolites.org/repository/BGC0000090/

>  <smiles>  (679) 
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C=C([C@@H]1OC)C2=O)/C)C)OC(=O)N)\C)C)OC)OC

$$$$
Macbecin II
     RDKit          2D

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.7471    5.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675    3.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    4.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360    4.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901    4.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459    3.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0672    2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5543    0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5543   -0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0672   -1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459   -3.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8901   -3.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4360   -4.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -4.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5675   -3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471   -4.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -2.6182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    2.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    3.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862    5.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -5.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1673   -2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0338   -0.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5598   -2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0393   -2.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8350   -3.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0338    1.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1618    4.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927    5.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9836    5.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    6.2165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9164    6.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 20 25  1  0
 25 26  1  0
 26 27  1  0
 19 28  1  0
 14 29  1  0
 10 30  1  0
  9 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
  8 35  1  0
  6 36  1  0
  5 37  1  0
 37 38  1  0
  4 39  1  0
 39 40  1  0
 25  2  1  0
 23 18  1  0
M  END
>  <Name>  (680) 
Macbecin II

>  <URL>  (680) 
https://mibig.secondarymetabolites.org/repository/BGC0000090/

>  <smiles>  (680) 
CC1CC(C(C(/C=C(/C(C(/C=C/C=C(/C(=O)NC2=C(C(=CC(=C2)O)C1OC)O)\C)C)OC(=O)N)\C)C)OC)OC

$$$$
aurachin RE
     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
  3 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 24 29  1  0
 12  2  1  0
 11  6  1  0
M  END
>  <Name>  (681) 
aurachin RE

>  <URL>  (681) 
https://mibig.secondarymetabolites.org/repository/BGC0001075/

>  <smiles>  (681) 
CC1=C(C(=O)C2=CC=CC=C2N1O)C/C=C(\C)/CC/C=C(\C)/CC(C=C(C)C)O

$$$$
capsular polysaccharide
     RDKit          2D

 68 73  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0538    8.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   10.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446    8.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888   10.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 29 34  1  0
 28 35  1  0
 27 36  1  0
 18 37  1  0
 17 38  1  0
 13 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 43 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 53 57  1  0
 52 58  1  0
 51 59  1  0
 41 60  1  0
 60 61  1  0
 11 62  1  0
 62 63  1  0
 10 64  1  0
  5 65  1  0
  4 66  1  0
  3 67  1  0
  1 68  1  0
  7  2  1  0
 14  9  1  0
 21 16  1  0
 31 26  1  0
 45 40  1  0
 55 50  1  0
M  END
>  <Name>  (682) 
capsular polysaccharide

>  <URL>  (682) 
https://mibig.secondarymetabolites.org/repository/BGC0000731/

>  <smiles>  (682) 
C(C1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(OC(C(C5O)O)OCC6C(C(C(C(O6)O)O)O)O)CO)CO)O)O)O)O)O

$$$$
aflatoxin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.9679    7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    7.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    5.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    6.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    8.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0503    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    3.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 15  4  1  0
 11  5  1  0
 23 16  1  0
 21 17  1  0
M  END
>  <Name>  (683) 
aflatoxin

>  <URL>  (683) 
https://mibig.secondarymetabolites.org/repository/BGC0000004/

>  <smiles>  (683) 
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1

$$$$
ectoine
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
  7  2  1  0
M  END
>  <Name>  (684) 
ectoine

>  <URL>  (684) 
https://mibig.secondarymetabolites.org/repository/BGC0000856/

>  <smiles>  (684) 
CC1=NCC[C@H](N1)C(=O)O

$$$$
saprolmycin E
     RDKit          2D

 59 66  0  0  0  0  0  0  0  0999 V2000
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    9.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    8.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700    9.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   10.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   12.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   12.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   14.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   11.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796   10.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   12.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 23 39  1  6
 22 40  1  6
  9 41  1  0
  4 42  1  1
  3 43  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 47 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
  7  2  1  0
 13  8  1  0
 18 10  1  0
 23 16  1  0
 28 22  1  0
 37 31  1  0
 49 44  1  0
 58 52  1  0
M  END
>  <Name>  (685) 
saprolmycin E

>  <URL>  (685) 
https://mibig.secondarymetabolites.org/repository/BGC0001384/

>  <smiles>  (685) 
C[C@H]1[C@@H]([C@H](C[C@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=C[C@]5([C@@]4(C(=O)C[C@](C5)(C)OC6C=CC(=O)C(O6)C)O)O)O)O)OC7CCC(C(O7)C)OC8C=CC(=O)C(O8)C

$$$$
kanamycin
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  5  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 12 17  1  6
 11 18  1  1
 10 19  1  6
  4 20  1  1
  3 21  1  6
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  1
 28 29  1  0
 25 30  1  6
 24 31  1  1
 23 32  1  6
  2 33  1  1
  6  1  1  0
 14  9  1  0
 27 22  1  0
M  END
>  <Name>  (686) 
kanamycin

>  <URL>  (686) 
https://mibig.secondarymetabolites.org/repository/BGC0000702/

>  <smiles>  (686) 
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N

$$$$
chloroeremomycin
     RDKit          2D

111121  0  0  0  0  0  0  0  0999 V2000
    9.0289   -5.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9682   -6.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564   -8.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958   -9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -9.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587   -7.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193   -6.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -7.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -5.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -4.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940   -3.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -5.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -6.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -6.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -2.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8347    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3219    2.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209    1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6099    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5341    0.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9223   -0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1469   -2.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765   -3.5824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -4.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736   -4.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852   -3.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5727   -5.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4858   -6.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8490   -6.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3361   -6.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5262   -7.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8233   -5.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9102   -4.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4230   -4.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3105   -5.6420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1002   -8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4860   -8.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6760   -9.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4803  -10.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0944  -11.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9044  -10.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9913  -11.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6054  -11.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1183  -11.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5443  -13.1654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283  -10.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382  -11.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893  -12.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022  -11.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031  -11.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900  -10.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -8.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772  -10.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762  -10.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141  -12.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017  -13.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683  -14.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317  -15.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984  -16.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016  -16.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382  -15.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715  -14.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414  -15.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682  -18.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0418  -18.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7713  -17.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6783   -9.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3708   -7.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9044  -12.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3916  -12.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3304  -13.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6703  -11.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6818   -6.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4191   -0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0825    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2492    1.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5793    0.7453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    4.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    5.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4687    5.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2972    6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    7.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   10.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615    9.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    6.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2505    8.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5829    4.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888    0.1828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -0.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -2.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -5.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5245  -10.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6619  -10.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053   -8.7529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  1
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 46 49  1  0
 45 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 60 58  1  1
 60 61  1  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 65 67  1  0
 67 68  2  0
 64 69  1  0
 61 70  1  1
 71 70  1  6
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 75 77  1  1
 74 78  1  6
 73 79  1  6
 73 80  1  0
 60 81  1  0
 81 82  1  0
 82 83  2  0
 56 84  1  6
 84 85  2  0
 84 86  1  0
 53 87  1  0
 51 88  1  0
 34 89  1  6
 89 90  1  0
 90 91  2  0
 90 92  1  0
 30 93  1  6
 93 94  1  0
 94 95  2  0
 94 96  1  0
 96 97  1  6
 97 98  1  0
 98 99  1  0
 98100  1  0
 96101  1  0
101102  1  0
 29103  1  6
 24104  1  0
 12105  1  6
105106  1  0
 11107  1  1
 10108  1  6
  4109  1  6
  4110  1  0
  3111  1  6
  7  2  1  0
 68 62  1  0
 76 71  1  0
 14  9  1  0
 21 16  2  0
 66 17  1  0
 38 19  1  0
 28 23  1  0
 82 42  1  0
 48 43  1  0
 55 50  1  0
M  END
>  <Name>  (687) 
chloroeremomycin

>  <URL>  (687) 
https://mibig.secondarymetabolites.org/repository/BGC0000322/

>  <smiles>  (687) 
C[C@H]1[C@@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O[C@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O

$$$$
Bafilomycin B1
     RDKit          2D

 44 45  0  0  0  0  0  0  0  0999 V2000
    5.3444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333   -3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134   -1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1398   -2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2457   -3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9210   -5.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4905   -5.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845   -4.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1658   -7.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352   -7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2717   -8.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0269   -6.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6763   -3.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106   -3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318    0.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 17 20  1  1
 15 21  1  0
 13 22  1  0
 22 23  1  0
  9 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 35 36  1  0
 35 37  1  0
 32 38  1  1
 31 39  1  6
 29 40  1  1
 26 41  1  6
  8 42  1  6
 42 43  1  0
  4 44  1  0
 18  2  1  0
 34 29  1  0
M  END
>  <Name>  (688) 
Bafilomycin B1

>  <URL>  (688) 
https://mibig.secondarymetabolites.org/repository/BGC0000028/

>  <smiles>  (688) 
C[C@@H]1C/C(=C\\C=C[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)C(C)C)C)O)O)O)OC)/C

$$$$
2-methylisoborneol
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.6004    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9798   -0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
  2 12  1  0
  6  2  1  0
  8  3  1  0
M  END
>  <Name>  (689) 
2-methylisoborneol

>  <URL>  (689) 
https://mibig.secondarymetabolites.org/repository/BGC0000658/

>  <smiles>  (689) 
CC1(C2CCC1(C(C2)(C)O)C)C

$$$$
vanchrobactin
     RDKit          2D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
  6  1  1  0
M  END
>  <Name>  (690) 
vanchrobactin

>  <URL>  (690) 
https://mibig.secondarymetabolites.org/repository/BGC0000454/

>  <smiles>  (690) 
C1=CC(=C(C(=C1)O)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)O

$$$$
Bottromycin A2
     RDKit          2D

 58 61  0  0  0  0  0  0  0  0999 V2000
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  6  2  1  0
 50  5  1  0
 29 24  1  0
 43 39  1  0
M  END
>  <Name>  (691) 
Bottromycin A2

>  <URL>  (691) 
https://mibig.secondarymetabolites.org/repository/BGC0000468/

>  <smiles>  (691) 
C[CH]1CCN2[CH]1C(=O)N[CH](C(=O)N[CH](/C(=N/[CH](C(=O)N[CH]([CH](C)c3ccccc3)C(=O)N[CH](CC(=O)OC)c4nccs4)C(C)(C)C)/NCC2=O)C(C)(C)C)C(C)C

$$$$
GE37468
     RDKit          2D

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  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 42 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 41 58  1  0
 58 59  1  0
 35 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 64 67  1  0
 32 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 68 72  1  0
 18 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 76 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  0
 81 82  2  0
 81 83  1  0
 83 84  2  0
 83 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 88 89  2  0
 88 90  1  0
 48  5  1  0
 57 52  1  0
 66 61  1  0
 77 73  2  0
 13  9  2  0
 20 15  1  0
 25 21  1  0
 30 26  1  0
 70 31  1  0
 59 39  1  0
 50 46  2  0
M  END
>  <Name>  (692) 
GE37468

>  <URL>  (692) 
https://mibig.secondarymetabolites.org/repository/BGC0000605/

>  <smiles>  (692) 
NC(=O)CC1NC(=O)c2nc(oc2C)c2ccc(nc2c2csc(n2)c2csc(n2)C2N(C(=O)C(NC(=O)C3N=C(C(NC(=O)c4nc1sc4)Cc1ccccc1)SC3)Cc1ccc(cc1)O)C(CC2C)O)c1scc(n1)C(=O)NC(=C)C(=O)NC(=C)C(=O)O

$$$$
roseoflavin
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 11 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 23 28  1  0
 22 29  1  0
  7  2  1  0
 20  4  1  0
 19 12  1  0
M  END
>  <Name>  (693) 
roseoflavin

>  <URL>  (693) 
https://mibig.secondarymetabolites.org/repository/BGC0000927/

>  <smiles>  (693) 
CC1=CC2=C(C=C1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O

$$$$
4-hydroxy-3-nitrosobenzamide 
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  4 10  1  0
 10 11  2  0
  3 12  1  0
  6  1  1  0
M  END
>  <Name>  (694) 
4-hydroxy-3-nitrosobenzamide 

>  <URL>  (694) 
https://mibig.secondarymetabolites.org/repository/BGC0000885/

>  <smiles>  (694) 
C1=CC(=C(C=C1C(=O)N)N=O)O

$$$$
lasiodiplodin
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    3.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    5.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    4.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    4.7349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2253    6.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    6.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 12 21  1  0
 18  2  1  0
 15 10  1  0
M  END
>  <Name>  (695) 
lasiodiplodin

>  <URL>  (695) 
https://mibig.secondarymetabolites.org/repository/BGC0001245/

>  <smiles>  (695) 
C[C@H]1CCCCCCCC2=CC(=CC(=C2C(=O)O1)OC)O

$$$$
maduropeptin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (696) 
maduropeptin

>  <URL>  (696) 
https://mibig.secondarymetabolites.org/repository/BGC0001008/

>  <smiles>  (696) 


$$$$
Myxochromide S
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
    7.5944   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -4.9376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -5.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -6.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -6.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -8.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3670  -10.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538  -11.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279  -12.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147  -13.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6887  -15.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244  -16.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496  -17.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635  -19.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0105  -20.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026  -21.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286  -22.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418  -24.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677  -25.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -5.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134   -1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092   -3.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034   -0.7929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  7 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 32 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  6
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 48 49  2  0
 39 50  2  0
  6 51  2  0
  2 52  1  0
 48  4  1  0
M  END
>  <Name>  (697) 
Myxochromide S

>  <URL>  (697) 
https://mibig.secondarymetabolites.org/repository/BGC0001430/

>  <smiles>  (697) 
CC(C[C@@H]1NC([C@@H](N(C)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C)[C@@H](C)OC(=O)[C@H](CCC(=O)N)NC([C@H](C)NC(=O)[C@H](C)NC1=O)=O)=O)C

$$$$
iturin
     RDKit          2D

 74 76  0  0  0  0  0  0  0  0999 V2000
  -15.4413   21.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1268   20.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0954   19.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7809   18.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7495   16.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4351   16.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4037   14.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0892   13.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0578   12.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7433   11.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7119   10.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3974    9.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158   10.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600   11.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637   12.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6169    0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3600    1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5158    2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6092    1.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3974    3.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9496    5.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1376    6.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6376    6.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9496    8.1162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4025    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4520    5.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1637    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4688   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2725   -2.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9701   -1.0831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2715    2.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8553    2.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    7.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6665    6.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476    5.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   12.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6188   10.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0539   11.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311   13.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   13.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329   11.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6235   14.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   14.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281   14.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   16.4245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
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 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
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 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
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 48 49  1  0
 40 50  1  0
 50 51  1  0
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 51 53  1  0
 29 54  1  0
 54 55  1  0
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 60 61  2  0
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 17 71  1  0
 71 72  1  0
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 72 74  1  0
 47 12  1  0
 36 32  1  0
 69 64  1  0
M  END
>  <Name>  (698) 
iturin

>  <URL>  (698) 
https://mibig.secondarymetabolites.org/repository/BGC0001098/

>  <smiles>  (698) 
CCCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CO)CC(=O)N)CCC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CC(=O)N

$$$$
lactonamycin
     RDKit          2D

 41 47  0  0  0  0  0  0  0  0999 V2000
    6.8034   -0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8726   -1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054   -2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4017   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652    0.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    0.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4813    1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0143    8.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445    6.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546    7.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399    8.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3218    8.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   10.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763   -2.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 30 33  1  0
 23 34  1  0
 13 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 12 39  1  6
 39 40  1  0
  3 41  1  1
  7  2  1  0
 13  9  1  0
 18  9  1  0
 38 12  1  0
 27 16  1  0
 26 21  1  0
 31 24  1  0
M  END
>  <Name>  (699) 
lactonamycin

>  <URL>  (699) 
https://mibig.secondarymetabolites.org/repository/BGC0000238/

>  <smiles>  (699) 
C[C@H]1[C@H](CC[C@@H](O1)O[C@@]23CO[C@@]4(C2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O

$$$$
SapB
     RDKit          2D

140141  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (700) 
SapB

>  <URL>  (700) 
https://mibig.secondarymetabolites.org/repository/BGC0000551/

>  <smiles>  (700) 
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSCC(C(=O)NC(C(=O)NC(C(=O)NC(=C)C(=O)N1)CC(C)C)CO)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C2CSCC(C(=O)NC(C(=O)NC(C(=O)NC(=C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(C)C)CC(C)C)CC(C)C)C)CCCNC(=N)N)NC(=O)CNC(=O)C(C(C)O)N)C(=O)NC(CC(=O)N)C(=O)O)C(C)O)C(C)O

$$$$
cypemycin
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M  END
>  <Name>  (701) 
cypemycin

>  <URL>  (701) 
https://mibig.secondarymetabolites.org/repository/BGC0000582/

>  <smiles>  (701) 
CC(N(C)C)C(N/C(C(N1C(CCC1)C(NC(C(N/C(C(N2C(CCC2)C(N/C(C(NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(NC(C(N/C(C(NC(C(NC(C(NC(C(NC3C(C)C)=O)CC(C)C)=O)CS/C=C\\NC3=O)=O)[C@H](C)CC)=O)=C/C)=O)CO)=O)[H])=O)CCC(N)=O)=O)[C@H](C)CC)=O)C(C)C)=O)CC4=CC=CC=C4)=O)CCC(N)=O)=O)C)=O)C(C)C)=O)=C\\C)=O)=O)=C\\C)=O)C)=O)=O)=C\\C)=O

$$$$
Xenortide A
     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
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   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (702) 
Xenortide A

>  <URL>  (702) 
https://mibig.secondarymetabolites.org/repository/BGC0000465/

>  <smiles>  (702) 
CC(C)C[C@@H](C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCC2=CC=CC=C2)NC

$$$$
Xenortide B
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (703) 
Xenortide B

>  <URL>  (703) 
https://mibig.secondarymetabolites.org/repository/BGC0000465/

>  <smiles>  (703) 
CC(C)C[C@@H](C(=O)N(C)[C@@H](CC1=CC=CC=C1)C(=O)NCCC2=CNC3=CC=CC=C32)NC

$$$$
Xenortide C
     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  2  0
  9 21  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  8 28  1  0
  7 29  2  0
 19 14  1  0
 27 22  1  0
M  END
>  <Name>  (704) 
Xenortide C

>  <URL>  (704) 
https://mibig.secondarymetabolites.org/repository/BGC0000465/

>  <smiles>  (704) 
CN[C@@H](C(C)C)C(N([C@H](C(NCCC1=CC=CC=C1)=O)CC2=CC=CC=C2)C)=O

$$$$
Xenortide D
     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.5759   -3.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -4.0396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346   -3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227   -2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -4.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2317   -6.0469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -5.1199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -7.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -8.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555   -8.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673  -10.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5939  -10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7086   -9.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968   -8.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   -7.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   -6.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10 23  2  0
  9 24  1  1
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
  8 31  1  0
  7 32  2  0
 18 14  1  0
 22 17  1  0
 30 25  1  0
M  END
>  <Name>  (705) 
Xenortide D

>  <URL>  (705) 
https://mibig.secondarymetabolites.org/repository/BGC0000465/

>  <smiles>  (705) 
CN[C@@H](C(C)C)C(N([C@H](C(NCCC1=CNC2=C1C=CC=C2)=O)CC3=CC=CC=C3)C)=O

$$$$
pentabromopseudilin
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218    1.6317    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -1.6317    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -2.6401    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 10 16  1  0
  2 17  1  0
  6  1  1  0
 13  9  1  0
M  END
>  <Name>  (706) 
pentabromopseudilin

>  <URL>  (706) 
https://mibig.secondarymetabolites.org/repository/BGC0000890/

>  <smiles>  (706) 
C1=C(C=C(C(=C1Br)O)C2=C(C(=C(N2)Br)Br)Br)Br

$$$$
Etnangien
     RDKit          2D

 60 60  0  0  0  0  0  0  0  0999 V2000
    6.7700    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -5.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    6.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9063    4.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3969    3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8886    5.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3615    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8521    4.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3438    6.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8167    6.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7990    7.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2719    7.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2541    8.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7270    8.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7093    9.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1822    9.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1645   10.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6374    9.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6197   11.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0926   10.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.5832    9.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0749   11.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5478   11.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0384   10.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5301   12.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.0395   14.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.0218   15.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.4947   15.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.5312   16.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    4.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    6.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    6.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285    2.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 19 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  1  0
 59 60  1  0
 59  2  1  0
M  END
>  <Name>  (707) 
Etnangien

>  <URL>  (707) 
https://mibig.secondarymetabolites.org/repository/BGC0000179/

>  <smiles>  (707) 
OC1C(C)CC=CC=CCC(O)CCCC(O)CC(C(C)C(O)/C=C(\C)/C=C/C=C/C=C/C=C/C=C/CC(O)/C=C(\C)/CCC(=O)O)OC(=O)CC(O)C(C)C(OC)C1C

$$$$
sanglifehrin A
     RDKit          2D

 78 82  0  0  0  0  0  0  0  0999 V2000
  -15.9389   15.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5620   14.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6919   12.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3150   11.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4450   10.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9518   10.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4585   10.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5885    9.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2116    7.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
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  9 72  1  1
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  6 75  1  1
 75 76  1  0
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 51 23  1  0
 48 43  1  0
 58 53  1  0
M  END
>  <Name>  (708) 
sanglifehrin A

>  <URL>  (708) 
https://mibig.secondarymetabolites.org/repository/BGC0001042/

>  <smiles>  (708) 
CC[C@H]1C[C@@H]([C@@]2([C@H]([C@H]([C@H]([C@@H](O2)C[C@@H]([C@@H](C)CC/C=C/C=C(\C)/[C@@H]3C/C=C/C=C/[C@@H]([C@@H]([C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4CCC[C@H](N4)C(=O)O3)CC5=CC(=CC=C5)O)C(C)C)CCC(=O)C)O)C)O)O)C)O)C)NC1=O)C

$$$$
Borrelidin
     RDKit          2D

 35 36  0  0  0  0  0  0  0  0999 V2000
    5.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7080    4.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131    3.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4750    1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4577   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
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 17 18  1  0
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 31 32  3  0
  7 33  1  1
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 20  2  1  0
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M  END
>  <Name>  (709) 
Borrelidin

>  <URL>  (709) 
https://mibig.secondarymetabolites.org/repository/BGC0000031/

>  <smiles>  (709) 
C[C@H]1C[C@H](C[C@@H]([C@H](/C(=C\\C=C\\C[C@H](OC(=O)C[C@@H]([C@H](C1)C)O)[C@@H]2CCC[C@H]2C(=O)O)/C#N)O)C)C

$$$$
urdamycin
     RDKit          2D

 62 69  0  0  0  0  0  0  0  0999 V2000
    2.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
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 10 12  1  0
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 13 14  1  0
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 20 22  1  0
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 31 32  1  0
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  3 62  1  1
  7  2  1  0
 15  9  1  0
 19  9  1  0
 24 18  1  0
 29 22  1  0
 35 30  1  0
 44 39  1  0
 52 47  1  0
M  END
>  <Name>  (710) 
urdamycin

>  <URL>  (710) 
https://mibig.secondarymetabolites.org/repository/BGC0000278/

>  <smiles>  (710) 
C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C(=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)SC)O)(C)O)O

$$$$
aculeximycin
     RDKit          2D

116122  0  0  0  0  0  0  0  0999 V2000
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 59 54  1  0
 68 63  1  0
 78 73  1  0
 95 90  1  0
112107  1  0
M  END
>  <Name>  (711) 
aculeximycin

>  <URL>  (711) 
https://mibig.secondarymetabolites.org/repository/BGC0000002/

>  <smiles>  (711) 
CCC[C@H]([C@@H](C)[C@H]([C@H](CC)/C=C/[C@@H]([C@@H](C)[C@@H]1C/C=C(/[C@H]([C@H]([C@@H](C[C@H]([C@H]([C@@H](CC2C[C@@H]([C@H]([C@](O2)(C[C@H]([C@H](CC[C@H](C[C@H](C/C=C(/C(=O)O1)\CC)O)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)O)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)N)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C)O)O)O)O)O)O)O)C)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)\C)O)O)O[C@H]7C[C@]([C@@H]([C@@H](O7)C)O)(C)N

$$$$
pyripyropene
     RDKit          2D

 42 46  0  0  0  0  0  0  0  0999 V2000
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   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 16 31  1  0
 14 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 10 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
  6 42  1  0
 11  6  1  0
 15 10  1  0
 30 14  1  0
 22 17  1  0
 29 24  1  0
M  END
>  <Name>  (712) 
pyripyropene

>  <URL>  (712) 
https://mibig.secondarymetabolites.org/repository/BGC0000129/

>  <smiles>  (712) 
CC(=O)OCC1(C(CCC2(C1C=C(C3(C2C(=C4C(=CC(OC4=O)C5=CN=CC=C5)O3)O)C)OC(=O)C)C)OC(=O)C)C

$$$$
nigericin
     RDKit          2D

 51 56  0  0  0  0  0  0  0  0999 V2000
    5.6464    8.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828    7.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865    6.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230    5.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    4.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    7.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    8.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2447    8.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755    9.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   10.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   10.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923    3.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7413    0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -1.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882   -2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882   -4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3616   -4.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -3.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981   -6.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309   -6.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -8.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -9.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4383   -8.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9018   -7.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9237   -9.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4856  -10.5189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4906  -10.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075  -10.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4272   -5.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0017   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    2.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496    4.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  6
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 22 25  1  0
 25 26  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  1
 28 31  1  0
 31 32  1  0
 32 33  1  0
 34 33  1  1
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 40 44  1  1
 39 45  1  1
 37 46  1  1
 32 47  1  6
 20 48  1  6
 17 49  1  6
 16 50  1  6
 50 51  1  0
  7  2  1  0
 19 14  1  0
 23 18  1  0
 29 25  1  0
 31 35  1  6
 36 41  1  6
M  END
>  <Name>  (713) 
nigericin

>  <URL>  (713) 
https://mibig.secondarymetabolites.org/repository/BGC0000114/

>  <smiles>  (713) 
C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC

$$$$
Caprazamycin
     RDKit          2D

 81 85  0  0  0  0  0  0  0  0999 V2000
   21.3608   10.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    8.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9423    9.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0071    7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5239    8.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5886    7.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1054    7.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1702    6.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6869    6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7517    5.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2684    5.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3332    4.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    4.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9147    3.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5931   -1.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3520   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5786   -3.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0362   -6.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8454    0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7807    1.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2327    2.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7494    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1679    4.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2639    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1992    2.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3935   -1.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4270   -0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9750   -2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 25 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 35 46  1  6
 34 47  1  6
 32 48  1  1
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  1
 54 55  1  0
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 21 58  1  0
 14 59  1  0
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 60 62  1  0
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 66 68  1  0
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 72 76  1  0
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 71 78  1  0
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 70 80  1  0
 80 81  1  0
 26 19  1  0
 37 33  1  0
 44 38  1  0
 53 49  1  0
 74 69  1  0
M  END
>  <Name>  (714) 
Caprazamycin

>  <URL>  (714) 
https://mibig.secondarymetabolites.org/repository/BGC0000875/

>  <smiles>  (714) 
CCCCCCCCCCCCCC(CC(=O)O[C@H]1CN(C(C(=O)N(C1C(=O)OC)C)[C@H](C2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)OC4[C@@H]([C@@H]([C@H](O4)CN)O)O)C)OC(=O)CC(C)CC(=O)OC5C(C(C(C(O5)C)OC)OC)OC

$$$$
Caprazamycin aglycon
     RDKit          2D

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.3203    8.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    7.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491    8.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    5.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -0.0611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6205    5.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8846    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4187    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2160    5.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0130   -2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -3.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997   -1.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7390   -0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0905   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3298   -0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6813   -0.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9206    0.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2721   -0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5114    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8629   -0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1023    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4537   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -21.0445   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9935    4.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3450    3.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5844    4.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8814    5.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2177    1.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    3.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139   -0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  6
  2  5  1  0
  5  6  1  1
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  1
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  2  0
 17 26  1  0
 11 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  6
 32 33  1  0
 32 34  2  0
 31 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 39 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 59 61  2  0
 57 62  1  1
 55 63  2  0
 37 64  2  0
 35 65  1  0
 65 66  1  0
 66 67  1  0
 28 68  2  0
  9  3  1  0
 26 12  1  0
 23 18  1  0
 66 27  1  0
M  END
>  <Name>  (715) 
Caprazamycin aglycon

>  <URL>  (715) 
https://mibig.secondarymetabolites.org/repository/BGC0000875/

>  <smiles>  (715) 
O[C@@H]([C@H]1O)[C@@H](CN)O[C@H]1O[C@H](C2[C@@H](O)[C@@H](O)[C@H](N3C=CC(NC3=O)=O)O2)[C@H]4C(N(C)[C@H](C(O)=O)[C@@H](OC(CC(CCCCCCCCCCCCCC)OC(C[C@@H](CC(O)=O)C)=O)=O)CN4C)=O

$$$$
doxorubicin
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -8.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200  -11.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296  -11.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 14 32  1  0
 11 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 11 37  1  6
  4 38  1  1
  3 39  1  1
  7  2  1  0
 18  9  1  0
 18 13  1  0
 24 15  1  0
 29 22  1  0
M  END
>  <Name>  (716) 
doxorubicin

>  <URL>  (716) 
https://mibig.secondarymetabolites.org/repository/BGC0000218/

>  <smiles>  (716) 
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O

$$$$
prodigiosin
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198    0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1698    1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6616    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744    4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597    3.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -3.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -3.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
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 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 13 22  1  0
 22 23  1  0
  7 24  1  0
 10  6  1  0
 12 21  1  0
 16 20  1  0
M  END
>  <Name>  (717) 
prodigiosin

>  <URL>  (717) 
https://mibig.secondarymetabolites.org/repository/BGC0000259/

>  <smiles>  (717) 
CCCCCC1=C(NC(=C1)/C=C\2/C(=C/C(=C/3\C=CC=N3)/N2)OC)C

$$$$
a201a
     RDKit          2D

 57 62  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9771   -5.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2487   -8.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3506   -6.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2322   -7.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7240   -7.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6057   -8.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9956  -10.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.3691  -11.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3727  -12.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0609  -14.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7431  -11.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0421  -12.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1191  -10.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5863  -10.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7010   -9.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1276   -9.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2423   -8.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6689   -9.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.7836   -8.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.4717   -6.8881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2102   -8.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.3249   -7.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.7515   -8.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.5220  -10.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.9486  -10.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -26.2605  -12.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4073  -11.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.7192  -12.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9807  -10.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3891   -7.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5038   -6.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5038  -10.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6221   -9.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5872   -4.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4937   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8056   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -2.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  1
 22 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 32 31  1  1
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  6
 36 37  1  0
 35 38  1  0
 38 39  1  1
 39 40  1  0
 38 41  1  0
 41 42  1  6
 41 43  1  0
 29 44  1  0
 44 45  1  0
 20 46  1  0
 46 47  2  0
 13 48  2  0
 11 49  1  0
 49 50  1  1
 50 51  1  0
 49 52  1  0
  7 53  1  0
 53 54  2  0
  6 55  2  0
 55 56  1  0
 56 57  2  0
 57  4  1  0
 54  5  1  0
 52  8  1  0
 47 17  1  0
 25 28  1  0
 43 32  1  0
M  END
>  <Name>  (718) 
a201a

>  <URL>  (718) 
https://mibig.secondarymetabolites.org/repository/BGC0001138/

>  <smiles>  (718) 
CN(C)C1=C2C(N([C@H]3[C@H](O)[C@H](NC(/C(C)=C/C4=CC=C(O[C@@H]([C@@H](O)[C@H]/5O)OC5=C(CO[C@@H]6[C@@H](O)[C@@H](OC)[C@H](OC)[C@@H](C)O6)/OC)C=C4)=O)[C@@H](CO)O3)C=N2)=NC=N1

$$$$
eicosapentaenoic acid
     RDKit          2D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
>  <Name>  (719) 
eicosapentaenoic acid

>  <URL>  (719) 
https://mibig.secondarymetabolites.org/repository/BGC0000861/

>  <smiles>  (719) 
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O

$$$$
byssochlamic acid
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.1273    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    4.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    4.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    2.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    6.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    7.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    6.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    6.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
  9 18  1  6
 18 19  1  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 12  4  1  0
 23  6  1  0
 16 11  1  0
M  END
>  <Name>  (720) 
byssochlamic acid

>  <URL>  (720) 
https://mibig.secondarymetabolites.org/repository/BGC0001385/

>  <smiles>  (720) 
CCC[C@H]1CC2=C(C[C@H](CC3=C1C(=O)OC3=O)CC)C(=O)OC2=O

$$$$
agnestadrides
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532    0.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7395    3.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910    3.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    5.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852    5.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    6.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 10 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 17  5  1  0
 14  6  1  0
 22  9  1  0
M  END
>  <Name>  (721) 
agnestadrides

>  <URL>  (721) 
https://mibig.secondarymetabolites.org/repository/BGC0001385/

>  <smiles>  (721) 
CC\C=C\C1=C2CCC3=C(C(CC)C2(O)OC1=O)C(=O)OC3=O

$$$$
AM-toxin
     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6478    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3978    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8978    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6478    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1478    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8978    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 10 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 24 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  1  0
 29 31  1  0
 18  2  1  0
 26 21  1  0
M  END
>  <Name>  (722) 
AM-toxin

>  <URL>  (722) 
https://mibig.secondarymetabolites.org/repository/BGC0001261/

>  <smiles>  (722) 
CC1C(=O)OC(C(=O)NC(C(=O)NC(=C)C(=O)N1)CCC2=CC=C(C=C2)OC)C(C)C

$$$$
plantazolicin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (723) 
plantazolicin

>  <URL>  (723) 
https://mibig.secondarymetabolites.org/repository/BGC0001173/

>  <smiles>  (723) 


$$$$
midecamycin
     RDKit          2D

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.1621  -15.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0336  -14.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564  -13.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422  -13.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606  -11.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506  -10.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -9.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -8.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5307   -8.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265  -10.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364  -11.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424  -12.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305  -12.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7207   -7.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249   -6.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -5.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433   -4.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5192   -4.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7150   -5.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008   -6.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2908   -5.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2966   -7.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092   -3.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -6.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -5.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -8.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5944   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491   -6.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5094   -8.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
  9 14  1  1
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 21 23  1  0
 19 24  1  6
 18 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 36 50  1  0
 30 51  1  0
 29 52  1  0
 27 53  1  0
 53 54  1  0
 54 55  2  0
 16 56  1  1
  7 57  1  1
 11  6  1  0
 20 15  1  0
 42 26  1  0
M  END
>  <Name>  (724) 
midecamycin

>  <URL>  (724) 
https://mibig.secondarymetabolites.org/repository/BGC0000096/

>  <smiles>  (724) 
CCC(=O)O[C@@H]1[C@H](O[C@H](C[C@@]1(C)O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2N(C)C)O)OC3C(CC(C(/C=C\C=C\CC(OC(=O)CC(C3OC)OC(=O)CC)C)O)C)CC=O)C)C

$$$$
Thalianol
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.8173   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -4.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964   -5.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4230   -5.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845   -7.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2579   -7.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -9.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -9.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076  -11.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -8.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678   -5.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6541   -5.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -4.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  1
 22 30  1  1
 14 31  1  1
 18 14  1  0
 22 17  1  0
 26 21  1  0
M  END
>  <Name>  (725) 
Thalianol

>  <URL>  (725) 
https://mibig.secondarymetabolites.org/repository/BGC0000670/

>  <smiles>  (725) 
C[C@H](CC/C=C(\C)/CCC=C(C)C)[C@]1(CCC2=C1CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C

$$$$
Thaliandiol
     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   -0.2047   -7.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -6.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -6.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -7.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662   -8.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1970   -6.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007   -7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6679   -7.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -9.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449   -5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -5.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468   -4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    2.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451    4.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -4.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  6
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 26 30  1  1
 24 31  1  6
 14 32  1  1
 13 33  1  6
 14 10  1  0
 18 13  1  0
 22 17  1  0
 23 17  1  0
 27 21  1  0
M  END
>  <Name>  (726) 
Thaliandiol

>  <URL>  (726) 
https://mibig.secondarymetabolites.org/repository/BGC0000670/

>  <smiles>  (726) 
C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)[C@H](C[C@@H](C5(C)C)O)O)C)C

$$$$
chartreusin
     RDKit          2D

 46 52  0  0  0  0  0  0  0  0999 V2000
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 21 26  1  0
 18 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
  5 33  1  1
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  6
 37 41  1  6
 36 42  1  6
 42 43  1  0
 35 44  1  1
  4 45  1  6
  3 46  1  6
  7  2  1  0
 14  9  1  0
 31 13  1  0
 25 15  1  0
 30 16  1  0
 22 17  1  0
 39 34  1  0
M  END
>  <Name>  (727) 
chartreusin

>  <URL>  (727) 
https://mibig.secondarymetabolites.org/repository/BGC0000207/

>  <smiles>  (727) 
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)O

$$$$
meridamycin
     RDKit          2D

 58 60  0  0  0  0  0  0  0  0999 V2000
    8.6201   -5.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469   -7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494   -7.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889   -5.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948   -4.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -2.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226   -0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5500   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -1.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5948   -4.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889   -5.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972   -4.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494   -7.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -8.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8394   -9.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320  -10.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093  -10.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820  -11.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852  -12.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526  -12.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994  -13.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726  -14.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899  -14.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -14.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -15.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899  -14.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358  -15.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994  -13.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526  -12.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168  -13.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820  -11.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320  -10.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093  -10.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622   -8.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394   -9.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3182   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552   -2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9723   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353    0.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  1
 23 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  1
  6 51  1  6
 51 52  1  0
 51 53  2  0
 53 54  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  6
 56 58  1  0
 49  3  1  0
 15 10  1  0
 26 20  1  0
M  END
>  <Name>  (728) 
meridamycin

>  <URL>  (728) 
https://mibig.secondarymetabolites.org/repository/BGC0001012/

>  <smiles>  (728) 
CC\C1=C/C[C@H](OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)\C(C)=C/[C@@H](C)CC(C)[C@@H]1O)C(\C)=C\[C@@H](C)[C@@H](C)O

$$$$
carbamidocyclophane A
     RDKit          2D

 52 54  0  0  0  0  0  0  0  0999 V2000
   10.5136   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6355    3.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5990    1.3685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    4.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468   10.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374   11.6004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1291    9.0493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338    1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    0.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -8.0004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -5.4493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  2  0
 32 33  1  0
 23 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 16 41  1  1
 15 42  1  6
 42 43  1  0
 43 44  2  0
 43 45  1  0
  9 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 26  2  1  0
 13  8  1  0
 32 22  1  0
M  END
>  <Name>  (729) 
carbamidocyclophane A

>  <URL>  (729) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (729) 
C[C@H]1CCCCC(C2=C(C=C(C=C2O)[C@@H]([C@H](CCCCC(C3=C(C=C([C@@H]1OC(=O)N)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl

$$$$
carbamidocyclophane B
     RDKit          2D

 51 53  0  0  0  0  0  0  0  0999 V2000
   10.5136   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6355    3.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5990    1.3685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    4.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468   10.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374   11.6004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1291    9.0493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338    1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    0.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -8.0004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  2  0
 32 33  1  0
 23 34  1  0
 21 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 16 41  1  1
 15 42  1  6
 42 43  1  0
 43 44  2  0
 43 45  1  0
  9 46  1  0
  7 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 26  2  1  0
 13  8  1  0
 32 22  1  0
M  END
>  <Name>  (730) 
carbamidocyclophane B

>  <URL>  (730) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (730) 
C[C@H]1CCCCC(C2=C(C=C(C=C2O)[C@@H]([C@H](CCCCC(C3=C(C=C([C@@H]1OC(=O)N)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCCCl

$$$$
carbamidocyclophane C
     RDKit          2D

 50 52  0  0  0  0  0  0  0  0999 V2000
   13.5979   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    7.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    6.4840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    7.3337    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 22 31  1  1
 31 32  1  0
 32 33  2  0
 32 34  1  0
 21 35  1  6
 16 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 15 42  1  0
 42 43  2  0
 42 44  1  0
 14 45  1  0
 11 46  1  1
 46 47  1  0
 47 48  2  0
 47 49  1  0
 10 50  1  6
 26  5  1  0
 43 12  1  0
 28 23  1  0
M  END
>  <Name>  (731) 
carbamidocyclophane C

>  <URL>  (731) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (731) 
CCCCC1CCCC[C@@H]([C@H](C2=CC(=C(C(CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)OC(=O)N)C)CCCC(Cl)Cl)C(=C2)O)O)OC(=O)N)C

$$$$
carbamidocyclophane D
     RDKit          2D

 49 51  0  0  0  0  0  0  0  0999 V2000
   13.5979   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    7.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    6.4840    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 22 31  1  1
 31 32  1  0
 32 33  2  0
 32 34  1  0
 21 35  1  6
 16 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 15 41  1  0
 41 42  2  0
 41 43  1  0
 14 44  1  0
 11 45  1  1
 45 46  1  0
 46 47  2  0
 46 48  1  0
 10 49  1  6
 26  5  1  0
 42 12  1  0
 28 23  1  0
M  END
>  <Name>  (732) 
carbamidocyclophane D

>  <URL>  (732) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (732) 
CCCCC1CCCC[C@@H]([C@H](C2=CC(=C(C(CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)OC(=O)N)C)CCCCCl)C(=C2)O)O)OC(=O)N)C

$$$$
carbamidocyclophane E
     RDKit          2D

 48 50  0  0  0  0  0  0  0  0999 V2000
   13.5979   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    7.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 22 31  1  1
 31 32  1  0
 32 33  2  0
 32 34  1  0
 21 35  1  6
 16 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 15 40  1  0
 40 41  2  0
 40 42  1  0
 14 43  1  0
 11 44  1  1
 44 45  1  0
 45 46  2  0
 45 47  1  0
 10 48  1  6
 26  5  1  0
 41 12  1  0
 28 23  1  0
M  END
>  <Name>  (733) 
carbamidocyclophane E

>  <URL>  (733) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (733) 
CCCCC1CCCC[C@@H]([C@H](C2=CC(=C(C(CCCC[C@@H]([C@H](C3=CC(=C1C(=C3)O)O)OC(=O)N)C)CCCC)C(=C2)O)O)OC(=O)N)C

$$$$
carbamidocyclophane F
     RDKit          2D

 49 51  0  0  0  0  0  0  0  0999 V2000
   10.5136   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    4.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468   10.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374   11.6004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1291    9.0493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338    1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    0.5301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -8.0004    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -5.4493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  6
 25 28  1  0
 28 29  2  0
 29 30  1  0
 23 31  1  0
 21 32  1  6
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 16 38  1  1
 15 39  1  6
 39 40  1  0
 40 41  2  0
 40 42  1  0
  9 43  1  0
  7 44  1  6
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 26  2  1  0
 13  8  1  0
 29 22  1  0
M  END
>  <Name>  (734) 
carbamidocyclophane F

>  <URL>  (734) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (734) 
C[C@H]1CCCC[C@@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@@H](C3=C(C=C([C@@H]1O)C=C3O)O)CCCC(Cl)Cl)C)OC(=O)N)O)CCCC(Cl)Cl

$$$$
carbamidocyclophane H
     RDKit          2D

 45 47  0  0  0  0  0  0  0  0999 V2000
   13.5979   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  1
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 21 43  1  0
 43 44  1  0
 43 45  2  0
 39  5  1  0
 45 17  1  0
 42 35  1  0
M  END
>  <Name>  (735) 
carbamidocyclophane H

>  <URL>  (735) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (735) 
[H]C([H])CCC[C@H]1CCCC[C@H](C)[C@@H](OC(N)=O)C2=CC(O)=C([C@@H](CCCC([H])[H])CCCC[C@H](C)[C@@H](O)C3=CC(O)=C1C(O)=C3)C(O)=C2

$$$$
carbamidocyclophane M
     RDKit          2D

 49 51  0  0  0  0  0  0  0  0999 V2000
   13.5979   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    6.4840    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    7.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 22 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  1
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 21 47  1  0
 47 48  1  0
 47 49  2  0
 43  5  1  0
 49 17  1  0
 46 39  1  0
M  END
>  <Name>  (736) 
carbamidocyclophane M

>  <URL>  (736) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (736) 
[H]C([H])CCC[C@H]1CCCC[C@H](C)[C@@H](OC(N)=O)C2=CC(O)=C([C@@H](CCCC([H])Br)CCCC[C@H](C)[C@@H](OC(N)=O)C3=CC(O)=C1C(O)=C3)C(O)=C2

$$$$
carbamidocyclophane N
     RDKit          2D

 50 52  0  0  0  0  0  0  0  0999 V2000
   13.5979   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708   -2.8840    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    6.4840    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    7.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 22 48  1  0
 48 49  1  0
 48 50  2  0
 44  6  1  0
 50 18  1  0
 47 40  1  0
M  END
>  <Name>  (737) 
carbamidocyclophane N

>  <URL>  (737) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (737) 
[H]C(Br)CCC[C@H]1CCCC[C@H](C)[C@@H](OC(N)=O)C2=CC(O)=C([C@@H](CCCC([H])Br)CCCC[C@H](C)[C@@H](OC(N)=O)C3=CC(O)=C1C(O)=C3)C(O)=C2

$$$$
carbamidocyclophane O
     RDKit          2D

 50 52  0  0  0  0  0  0  0  0999 V2000
   13.5979   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    6.4840    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    7.3337    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    7.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 22 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 21 48  1  0
 48 49  1  0
 48 50  2  0
 44  5  1  0
 50 17  1  0
 47 40  1  0
M  END
>  <Name>  (738) 
carbamidocyclophane O

>  <URL>  (738) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (738) 
[H]C([H])CCC[C@H]1CCCC[C@H](C)[C@@H](OC(N)=O)C2=CC(O)=C([C@@H](CCCC(Br)Br)CCCC[C@H](C)[C@@H](OC(N)=O)C3=CC(O)=C1C(O)=C3)C(O)=C2

$$$$
carbamidocyclophane P
     RDKit          2D

 51 53  0  0  0  0  0  0  0  0999 V2000
   13.5979   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708   -2.8840    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1733   -3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    6.4840    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    7.3337    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    7.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 23 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 22 49  1  0
 49 50  1  0
 49 51  2  0
 45  6  1  0
 51 18  1  0
 48 41  1  0
M  END
>  <Name>  (739) 
carbamidocyclophane P

>  <URL>  (739) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (739) 
[H]C(Br)CCC[C@H]1CCCC[C@H](C)[C@@H](OC(N)=O)C2=CC(O)=C([C@@H](CCCC(Br)Br)CCCC[C@H](C)[C@@H](OC(N)=O)C3=CC(O)=C1C(O)=C3)C(O)=C2

$$$$
carbamidocyclophane Q
     RDKit          2D

 52 54  0  0  0  0  0  0  0  0999 V2000
   10.5136   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -8.0004    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -5.4493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338    1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    0.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468   10.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374   11.6004    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.1291    9.0493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    4.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1261    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5990    1.3685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6355    3.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 33 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 44 48  1  0
 48 49  1  6
 49 50  1  0
 50 51  1  0
 50 52  2  0
 48  2  1  0
 20 14  1  0
 46 40  1  0
M  END
>  <Name>  (740) 
carbamidocyclophane Q

>  <URL>  (740) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (740) 
C[C@H]1CCCC[C@H](CCCC(Br)Br)C2=C(O)C=C(C=C2O)[C@H](OC(N)=O)[C@@H](C)CCCC[C@H](CCCC(Br)Br)C2=C(O)C=C(C=C2O)[C@@H]1OC(N)=O

$$$$
carbamidocyclophane R
     RDKit          2D

 46 48  0  0  0  0  0  0  0  0999 V2000
   13.5979   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    6.4840    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    7.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 18 44  1  0
 44 45  1  0
 44 46  2  0
 40  5  1  0
 46 14  1  0
 43 36  1  0
M  END
>  <Name>  (741) 
carbamidocyclophane R

>  <URL>  (741) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (741) 
[H]C([H])CCC[C@H]1CCCC[C@H](C)[C@@H](O)C2=CC(O)=C([C@@H](CCCC([H])Br)CCCC[C@H](C)[C@@H](OC(N)=O)C3=CC(O)=C1C(O)=C3)C(O)=C2

$$$$
carbamidocyclophane S
     RDKit          2D

 47 49  0  0  0  0  0  0  0  0999 V2000
   13.5979   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    6.4840    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    7.3337    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    7.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 18 45  1  0
 45 46  1  0
 45 47  2  0
 41  5  1  0
 47 14  1  0
 44 37  1  0
M  END
>  <Name>  (742) 
carbamidocyclophane S

>  <URL>  (742) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (742) 
[H]C([H])CCC[C@H]1CCCC[C@H](C)[C@@H](O)C2=CC(O)=C([C@@H](CCCC(Br)Br)CCCC[C@H](C)[C@@H](OC(N)=O)C3=CC(O)=C1C(O)=C3)C(O)=C2

$$$$
carbamidocyclophane T
     RDKit          2D

 48 50  0  0  0  0  0  0  0  0999 V2000
   13.5979   -2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708   -2.8840    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.1073   -1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6344   -0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740   -4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6421    4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1150    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    6.4840    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233    7.3337    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1656    7.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7812    4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  1
 34 35  1  0
 35 36  1  0
 35 37  2  0
 33 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 19 46  1  0
 46 47  1  0
 46 48  2  0
 42  6  1  0
 48 15  1  0
 45 38  1  0
M  END
>  <Name>  (743) 
carbamidocyclophane T

>  <URL>  (743) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (743) 
[H]C(Br)CCC[C@H]1CCCC[C@H](C)[C@@H](O)C2=CC(O)=C([C@@H](CCCC(Br)Br)CCCC[C@H](C)[C@@H](OC(N)=O)C3=CC(O)=C1C(O)=C3)C(O)=C2

$$$$
carbamidocyclophane U
     RDKit          2D

 49 51  0  0  0  0  0  0  0  0999 V2000
   10.5136   -1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1803   -0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3102   -1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7386   -3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2454   -3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725   -3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -4.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090   -4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545   -6.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6451   -8.0004    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368   -5.4493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1338    1.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6067    2.2315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432    0.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821    5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537    6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2198    6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7104    8.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1833    8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6739    9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468   10.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6374   11.6004    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.1291    9.0493    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6386    5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3886    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7423    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9067    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5141    4.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6709    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1438    0.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  7 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 33 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 44 48  1  0
 48 49  1  6
 48  2  1  0
 20 14  1  0
 46 40  1  0
M  END
>  <Name>  (744) 
carbamidocyclophane U

>  <URL>  (744) 
https://mibig.secondarymetabolites.org/repository/BGC0001357/

>  <smiles>  (744) 
C[C@H]1CCCC[C@H](CCCC(Br)Br)C2=C(O)C=C(C=C2O)[C@H](OC(N)=O)[C@@H](C)CCCC[C@H](CCCC(Br)Br)C2=C(O)C=C(C=C2O)[C@@H]1O

$$$$
mithramycin
     RDKit          2D

 76 83  0  0  0  0  0  0  0  0999 V2000
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   16.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   14.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 13 16  1  1
 11 17  1  1
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  1
 33 35  1  0
 32 36  1  1
 29 37  1  6
 37 38  1  0
 26 39  1  1
 40 39  1  6
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  6
 43 47  1  1
 42 48  1  6
 49 48  1  6
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  6
 52 56  1  6
 51 57  1  6
 58 57  1  6
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  6
 61 65  1  1
 60 66  1  6
 60 67  1  0
 23 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 70 73  1  0
 68 74  1  0
  4 75  1  6
  3 76  1  1
  7  2  1  0
 14  9  1  0
 71 18  1  0
 69 20  1  0
 28 22  1  0
 45 40  1  0
 54 49  1  0
 63 58  1  0
M  END
>  <Name>  (745) 
mithramycin

>  <URL>  (745) 
https://mibig.secondarymetabolites.org/repository/BGC0000246/

>  <smiles>  (745) 
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@H](O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O

$$$$
N-myristoyl-D-asparagine
     RDKit          2D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  2  0
M  END
>  <Name>  (746) 
N-myristoyl-D-asparagine

>  <URL>  (746) 
https://mibig.secondarymetabolites.org/repository/BGC0000972/

>  <smiles>  (746) 
CCCCCCCCCCCCCC(N[C@@H](C(O)=O)CC(N)=O)=O

$$$$
cis-7-tetradecenoyl-D-asparagine
     RDKit          2D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 16 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
 14 24  2  0
M  END
>  <Name>  (747) 
cis-7-tetradecenoyl-D-asparagine

>  <URL>  (747) 
https://mibig.secondarymetabolites.org/repository/BGC0000972/

>  <smiles>  (747) 
CCCCCCC=CCCCCCC(N[C@@H](C(O)=O)CC(N)=O)=O

$$$$
(R)-N1-((S)-5-oxohexan-2-yl)-2-tetradecanamidosuccinamide
     RDKit          2D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 17 26  2  0
 16 27  1  1
 27 28  1  0
 28 29  1  0
 28 30  2  0
 14 31  2  0
M  END
>  <Name>  (748) 
(R)-N1-((S)-5-oxohexan-2-yl)-2-tetradecanamidosuccinamide

>  <URL>  (748) 
https://mibig.secondarymetabolites.org/repository/BGC0000972/

>  <smiles>  (748) 
CCCCCCCCCCCCCC(N[C@@H](C(N[C@@H](C)CCC(C)=O)=O)CC(N)=O)=O

$$$$
microcystin LR
     RDKit          2D

 71 72  0  0  0  0  0  0  0  0999 V2000
    7.4840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    2.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    5.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    5.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    7.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    4.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    4.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -0.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -3.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -5.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -6.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -5.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -7.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -5.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -2.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489   -1.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -5.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916   -4.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1131   -6.5836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585   -2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9585    2.7551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1340    1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5287    2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9149    0.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    6.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    8.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813    6.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8113    7.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6150    8.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1137    8.6635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9201   10.0557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523    3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1052    3.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5086    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9614    5.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3648    6.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0109    4.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4638    4.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5133    3.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1099    2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1594    1.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6123    1.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0157    3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9662    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6075    2.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6570    1.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 31 35  1  1
 35 36  2  0
 35 37  1  0
 26 38  1  0
 20 39  1  6
 16 40  1  1
 40 41  1  0
 41 42  1  0
 41 43  1  0
 12 44  1  1
 44 45  2  0
 44 46  1  0
 11 47  1  6
  7 48  1  1
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  3
 52 53  1  0
 52 54  1  0
  3 55  1  1
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  1  6
 59 61  1  0
 61 62  1  6
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 61 69  1  0
 69 70  1  0
 57 71  1  0
 33  2  1  0
 68 63  1  0
M  END
>  <Name>  (749) 
microcystin LR

>  <URL>  (749) 
https://mibig.secondarymetabolites.org/repository/BGC0001017/

>  <smiles>  (749) 
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C

$$$$
angolamycin
     RDKit          2D

 64 68  0  0  0  0  0  0  0  0999 V2000
   -1.8978   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462   -5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472   -2.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1950   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4452    1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4342   -0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9521   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9411   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4123   -2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8944   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9054    0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3656   -0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4013   -3.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8725   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8615   -4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3326   -4.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8148   -2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8258   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3546   -1.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3079   -0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2860   -2.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8152   -4.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3654   -5.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589   -4.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4479   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9877   -4.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5491    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7963    5.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -4.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -6.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -7.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -6.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818   -5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -4.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -7.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -9.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -9.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -7.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -8.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 16 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 35 41  1  0
 35 42  1  0
 27 43  1  0
 43 44  1  0
 43 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 12 49  1  0
  6 50  1  0
  4 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 56 60  1  0
 55 61  1  0
 61 62  1  0
 54 63  1  0
 63 64  1  0
 21  3  1  0
  7  5  1  0
 30 25  1  0
 38 33  1  0
 58 53  1  0
M  END
>  <Name>  (750) 
angolamycin

>  <URL>  (750) 
https://mibig.secondarymetabolites.org/repository/BGC0000018/

>  <smiles>  (750) 
CCC1C(C2C(O2)(/C=C/C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)O)(C)O)N(C)C)CC=O)C)C)COC5C(C(C(C(O5)C)O)OC)OC

$$$$
fengycin
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -7.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8901   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036   -6.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7437   -6.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536   -8.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -8.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -5.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -5.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 16 26  1  1
 15 27  1  1
  8  2  1  0
 12  2  1  0
 16 11  1  0
 19 15  1  0
 25 20  1  0
M  END
>  <Name>  (751) 
fengycin

>  <URL>  (751) 
https://mibig.secondarymetabolites.org/repository/BGC0001095/

>  <smiles>  (751) 
C[C@]12CCC(=O)C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C

$$$$
nostocyclopeptide
     RDKit          2D

 57 60  0  0  0  0  0  0  0  0999 V2000
    5.7769   10.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    9.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1876    8.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742    7.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    7.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    6.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    4.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    1.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453    4.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798    6.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679    7.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5683    8.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374    8.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    9.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752   11.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   10.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   10.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    9.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   11.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    8.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   12.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   13.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164   14.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   14.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3771    6.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0480    7.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2217    8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8927   10.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3900   10.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2163    8.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5454    7.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0610   11.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6947    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1582    2.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6255    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6292    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1656    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6984    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    3.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  6
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 23 40  1  1
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 44 47  1  0
 20 48  1  1
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 14 55  1  1
  9 56  1  1
 56 57  1  0
  5 34  1  1
 16 12  1  0
 46 41  1  0
 54 49  1  0
M  END
>  <Name>  (752) 
nostocyclopeptide

>  <URL>  (752) 
https://mibig.secondarymetabolites.org/repository/BGC0000397/

>  <smiles>  (752) 
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](C=N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N1)CCC(=O)N)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)C)CO

$$$$
spliceostatin
     RDKit          2D

 70 74  0  0  0  0  0  0  0  0999 V2000
  -11.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830    7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    7.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    4.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    3.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    2.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842    2.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542    4.4360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2428    1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6523    2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8014    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2109    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3600    1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7696    1.6054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9186    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6581   -0.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3282    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4772    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8868    0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0358   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4454    0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5944   -0.7123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0040   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2644    1.2780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1530   -1.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5626   -0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7116   -1.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1212   -1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2703   -2.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7257   -1.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5206   -2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5564   -4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1656   -3.5621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   33.9760   -2.6120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.0807   -1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3527   -0.3208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6899   -0.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830    9.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330   11.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330   13.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330   13.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   15.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   12.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   13.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 18 20  1  1
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 47 46  1  1
 47 48  1  0
 48 49  1  0
 49 50  1  1
 50 51  1  0
 49 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 16 56  1  0
 56 57  1  0
 15 58  1  6
  5 59  1  1
  4 60  1  1
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  6
 65 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
  7  2  1  0
 19 14  1  0
 57 16  1  0
 51 47  1  0
 48 55  1  1
M  END
>  <Name>  (753) 
spliceostatin

>  <URL>  (753) 
https://mibig.secondarymetabolites.org/repository/BGC0001113/

>  <smiles>  (753) 
C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@@](O2)(C)OCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)CO3)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C

$$$$
FR901464
     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
  -11.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830    7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    7.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    4.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    3.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830    9.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330   11.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330   13.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330   13.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   15.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   12.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   13.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 18 20  1  1
 18 21  1  0
 16 22  1  0
 22 23  1  0
 15 24  1  6
  5 25  1  1
  4 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
  7  2  1  0
 19 14  1  0
 23 16  1  0
M  END
>  <Name>  (754) 
FR901464

>  <URL>  (754) 
https://mibig.secondarymetabolites.org/repository/BGC0001113/

>  <smiles>  (754) 
C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@@](O2)(C)O)CO3)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C

$$$$
desosamine
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  5  9  1  1
  4 10  1  6
 10 11  1  0
 10 12  1  0
  7  2  1  0
M  END
>  <Name>  (755) 
desosamine

>  <URL>  (755) 
https://mibig.secondarymetabolites.org/repository/BGC0000898/

>  <smiles>  (755) 
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O)O)N(C)C

$$$$
ansamitocin
     RDKit          2D

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.3991    2.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461    4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198    3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5234    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2373    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4842   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2373   -1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5234   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4198   -3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0461   -4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1688   -5.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6665   -5.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3438   -4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4869   -6.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9846   -6.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4915   -6.8139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -4.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971   -4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946   -5.5465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201   -2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -2.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405   -4.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -5.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597   -5.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -6.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376   -4.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4274   -6.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9842   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143    5.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8577    6.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    5.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    5.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    7.3084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    4.7261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7928    6.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 15 20  1  0
 14 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 21 36  1  0
 10 37  1  0
  6 38  1  0
 38 39  1  0
  5 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
  5 44  1  0
 27  2  1  0
 43  3  1  0
 17 12  1  0
 28 26  1  0
M  END
>  <Name>  (756) 
ansamitocin

>  <URL>  (756) 
https://mibig.secondarymetabolites.org/repository/BGC0000020/

>  <smiles>  (756) 
CC1C2CC(C(/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)C)C)\C)OC)(NC(=O)O2)O

$$$$
aclacinomycin
     RDKit          2D

 58 64  0  0  0  0  0  0  0  0999 V2000
    2.4200  -11.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  5 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 40 54  1  0
 32 55  1  0
 55 56  1  0
 55 57  1  0
  3 58  1  6
  8  3  1  0
 16  6  1  0
 22 14  1  0
 27 20  1  0
 35 30  1  0
 43 38  1  0
 52 46  1  0
M  END
>  <Name>  (757) 
aclacinomycin

>  <URL>  (757) 
https://mibig.secondarymetabolites.org/repository/BGC0000193/

>  <smiles>  (757) 
CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O

$$$$
mycolactone
     RDKit          2D

 53 53  0  0  0  0  0  0  0  0999 V2000
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 29 34  1  1
 28 35  1  1
 26 36  1  0
 22 37  1  0
 20 38  1  0
  7 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  1
 48 50  1  0
 46 51  1  1
 42 52  1  0
  4 53  1  0
 14  2  1  0
M  END
>  <Name>  (758) 
mycolactone

>  <URL>  (758) 
https://mibig.secondarymetabolites.org/repository/BGC0000103/

>  <smiles>  (758) 
C[C@H]1C/C(=C/C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C/[C@@H](C)[C@@H](C[C@@H](C)O)O)/C)/C

$$$$
Ristomycin A
     RDKit          2D

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  -18.6661   -6.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2803   -6.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8562   -7.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.6604   -8.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2477   -4.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8677   -2.3685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0960   -3.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6929  -11.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9271  -12.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4142  -12.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2662  -14.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0618  -18.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682  -18.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 13 14  1  0
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 71 80  1  0
 80 81  1  0
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 84 87  1  0
 83 88  1  0
 82 89  1  0
 37 90  1  0
 90 91  1  0
 91 92  2  0
 92 93  1  0
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 94 95  1  0
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 94 97  1  0
 97 98  1  0
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101102  1  0
102103  1  0
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104105  1  0
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106107  1  0
107108  2  0
107109  1  0
106110  1  0
105111  1  0
111112  1  0
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116117  2  0
116118  1  0
118119  1  0
119120  2  0
119121  1  0
118122  1  0
113123  1  0
102124  1  0
124125  2  0
124126  1  0
 97127  1  0
 22128  1  0
 19129  1  0
129130  1  0
130131  1  0
131132  1  0
132133  1  0
133134  1  0
134135  1  0
134136  1  0
136137  1  0
133138  1  0
132139  1  0
131140  1  0
 17141  1  0
 14142  1  0
142143  2  0
142144  1  0
144145  1  0
  4146  1  0
  3147  1  0
  7  2  1  0
 62 57  1  0
 75 70  1  0
 86 81  1  0
 96 91  1  0
121 98  1  0
135130  1  0
 45  9  1  0
108103  1  0
117112  1  0
 30 10  1  0
 20 15  1  0
 26 21  1  0
126 34  1  0
 40 35  1  0
 47 42  1  0
 54 49  1  0
M  END
>  <Name>  (759) 
Ristomycin A

>  <URL>  (759) 
https://mibig.secondarymetabolites.org/repository/BGC0000419/

>  <smiles>  (759) 
CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=CC=C2C=C8)OC9C(C(C(C(O9)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)O)C)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C(=O)N6)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)OC)N)O

$$$$
neomycin
     RDKit          2D

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418   -1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3113   -6.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546   -7.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681   -8.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384   -7.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8952   -6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6817   -5.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2655   -5.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4223   -4.2162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519   -8.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -9.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -8.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -3.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -2.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  5  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  1  0
 12 17  1  1
 11 18  1  6
 10 19  1  1
  4 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  1
 26 27  1  0
 23 28  1  6
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 35 36  1  0
 32 37  1  6
 31 38  1  1
 30 39  1  6
 22 40  1  6
  3 41  1  6
  2 42  1  1
  6  1  1  0
 14  9  1  0
 25 21  1  0
 34 29  1  0
M  END
>  <Name>  (760) 
neomycin

>  <URL>  (760) 
https://mibig.secondarymetabolites.org/repository/BGC0000710/

>  <smiles>  (760) 
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N

$$$$
cyclothiazomycin A
     RDKit          2D

 98107  0  0  0  0  0  0  0  0999 V2000
    2.3902    2.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9599    2.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098   -2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377   -4.3220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1904   -3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6550   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529   -5.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6525   -5.2006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6444   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0917   -3.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0027   11.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8724   17.8611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5129   16.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4527   14.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9532   14.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4788   14.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   13.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   13.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7966   -2.9437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2954    4.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    5.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    5.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    4.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    6.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    7.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    8.5051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2547    9.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   10.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525   11.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   12.8551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   14.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   14.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   16.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   14.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   15.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   16.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959   17.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   17.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5013   18.0095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4209   17.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7147   16.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8150   15.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1246   16.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8336   17.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3442   18.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0357   18.7688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3005   19.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1820   20.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6734   19.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   16.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5799   12.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8545   13.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 40 45  2  0
 39 46  1  1
 46 47  1  0
 30 48  2  0
 29 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 50 54  1  6
 49 55  2  0
 25 56  2  0
 21 57  2  0
 17 58  2  0
 15 59  2  0
 14 60  2  0
 10 61  2  0
  6 62  2  0
  2 63  1  0
 63 64  1  0
 64 65  1  1
 65 66  1  0
 65 67  2  0
 64 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  1
 70 72  1  0
 72 73  1  0
 74 73  1  6
 74 75  1  0
 75 76  1  0
 75 77  1  6
 74 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  6
 87 88  1  0
 88 89  1  0
 84 90  2  0
 83 91  2  0
 91 92  1  0
 81 93  2  0
 78 94  2  0
 72 95  2  0
 70 96  1  0
 96 97  1  0
 97 98  2  0
 62  3  1  0
 61  7  1  0
 60 11  1  0
 57 18  1  0
 56 22  1  0
 55 26  1  0
 47 37  1  0
 97 42  1  0
 86 52  1  0
 89 85  1  0
M  END
>  <Name>  (761) 
cyclothiazomycin A

>  <URL>  (761) 
https://mibig.secondarymetabolites.org/repository/BGC0000603/

>  <smiles>  (761) 
O=C([C@H]1CSC(C2=CSC(C3=CSC(C(NC([C@@H]4CSC(C5=CSC(C6=CC=C(C(N[C@@H](CC(N)=O)C7=N[C@H](C(N/C8=C\\C)=O)CS7)=O)C([C@H](NC9=O)C)=N6)=N5)=N4)=O)=C)=N3)=N2)=N1)N[C@H](C(O)=O)CS[C@@](C)(C(N[C@]([C@H](O)C)([H])C(NCC(N/C(C(N%10[C@H]9CCC%10)=O)=C\\C)=O)=O)=O)NC8=O

$$$$
Myxochromide D
     RDKit          2D

 53 53  0  0  0  0  0  0  0  0999 V2000
    3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -4.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5944    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    5.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981    8.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   10.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   12.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   12.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4952   16.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7942   18.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0933   21.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   21.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   23.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   24.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  6
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 28 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  6
 52  1  1  0
M  END
>  <Name>  (762) 
Myxochromide D

>  <URL>  (762) 
https://mibig.secondarymetabolites.org/repository/BGC0001420/

>  <smiles>  (762) 
C1(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)O[C@H](C)[C@H](N(C)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CC)C(=O)N[C@@H]1C

$$$$
Benastatin A
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 23 30  1  0
 20 31  1  0
 20 32  1  0
 15 33  1  0
  8 34  1  0
  7 35  1  0
 35 36  2  0
 35 37  1  0
 11  6  1  0
 19  9  1  0
 19 14  1  0
 27 16  1  0
 26 21  1  0
M  END
>  <Name>  (763) 
Benastatin A

>  <URL>  (763) 
https://mibig.secondarymetabolites.org/repository/BGC0000204/

>  <smiles>  (763) 
CCCCCC1=C(C(=C2C(=C1)C=CC3=C(C4=C(C=C32)C(C5=CC(=CC(=C5C4=O)O)O)(C)C)O)O)C(=O)O

$$$$
Benastatin B
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595    0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 23 30  1  0
 20 31  1  0
 20 32  1  0
 15 33  1  0
  8 34  1  0
  7 35  1  0
 35 36  2  0
 35 37  1  0
 11  6  1  0
 19  9  1  0
 19 14  1  0
 27 16  1  0
 26 21  1  0
M  END
>  <Name>  (764) 
Benastatin B

>  <URL>  (764) 
https://mibig.secondarymetabolites.org/repository/BGC0000204/

>  <smiles>  (764) 
CCCCCC1=C(C(=C2C(=C1)CCC3=C(C4=C(C=C32)C(C5=CC(=CC(=C5C4=O)O)O)(C)C)O)O)C(=O)O

$$$$
BE43767
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  2  0
  8 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  4 32  2  0
  3 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37  2  1  0
 25 11  1  0
 26 12  2  0
 28 27  2  0
 33 29  1  0
M  END
>  <Name>  (765) 
BE43767

>  <URL>  (765) 
https://mibig.secondarymetabolites.org/repository/BGC0000204/

>  <smiles>  (765) 
OC1=C(C(C(C(O)=C(C=CC2=C3C(O)=C(C(O)=O)C(CCCCC)=C2)C3=C4)=C4C5(C)O)=O)C5=CC(O)=C1

$$$$
TAN1532B
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 15 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 19 25  2  0
  8 26  2  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
  4 32  2  0
  3 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37  2  1  0
 25 11  1  0
 26 12  1  0
 28 27  2  0
 33 29  1  0
M  END
>  <Name>  (766) 
TAN1532B

>  <URL>  (766) 
https://mibig.secondarymetabolites.org/repository/BGC0000204/

>  <smiles>  (766) 
OC1=C(C(C(C(O)=C(CCC2=C3C(O)=C(C(O)=O)C(CCCCC)=C2)C3=C4)=C4C5(C)O)=O)C5=CC(O)=C1

$$$$
3-(Z-2'-isocyanoethenyl)-indole
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -0.7225   -6.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  5  1  0
 13  8  1  0
M  CHG  2   1  -1   2   1
M  END
>  <Name>  (767) 
3-(Z-2'-isocyanoethenyl)-indole

>  <URL>  (767) 
https://mibig.secondarymetabolites.org/repository/BGC0001126/

>  <smiles>  (767) 
[C-]#[N+]/C=C\\C1=CNC2=CC=CC=C21

$$$$
hapalindole U
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.7395    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9895   -5.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1386   -6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -3.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  3  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  6
  9 13  1  0
 13 14  1  0
  5 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22  2  1  0
  4 14  1  6
 23 15  1  0
 23 18  2  0
M  CHG  2   7   1   8  -1
M  END
>  <Name>  (768) 
hapalindole U

>  <URL>  (768) 
https://mibig.secondarymetabolites.org/repository/BGC0001126/

>  <smiles>  (768) 
CC1(C)[C@]2([H])[C@@]([C@@H]([N+]#[C-])[C@](C=C)(C)CC2)([H])C3=CNC4=CC=CC1=C43

$$$$
ambiguine A isonitrile
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (769) 
ambiguine A isonitrile

>  <URL>  (769) 
https://mibig.secondarymetabolites.org/repository/BGC0001126/

>  <smiles>  (769) 


$$$$
ambiguine B isonitrile
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.9895   -5.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -3.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -5.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -6.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -7.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086   -3.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  3  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
  6 27  1  6
  3 28  1  6
  2 29  1  0
 29 30  2  0
  7  2  1  0
 19  5  1  0
 18 10  1  0
 18 13  1  0
M  CHG  2   8   1   9  -1
M  END
>  <Name>  (770) 
ambiguine B isonitrile

>  <URL>  (770) 
https://mibig.secondarymetabolites.org/repository/BGC0001126/

>  <smiles>  (770) 
C[C@@]1([C@@H](C[C@H]2[C@]([C@H]1[N+]#[C-])(C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)O)Cl)C=C

$$$$
ambiguine C isonitrile
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
   -4.9895   -5.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -3.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5421   -5.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -4.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -6.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5147   -7.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8086   -3.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  3  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 11 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
  6 27  1  6
  2 28  1  0
 28 29  2  0
  7  2  1  0
 19  5  1  0
 18 10  1  0
 18 13  1  0
M  CHG  2   8   1   9  -1
M  END
>  <Name>  (771) 
ambiguine C isonitrile

>  <URL>  (771) 
https://mibig.secondarymetabolites.org/repository/BGC0001126/

>  <smiles>  (771) 
C[C@@]1(CC[C@H]2[C@]([C@H]1[N+]#[C-])(C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)O)C=C

$$$$
ambiguine D isonitrile
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.2971   -2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    2.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0296    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -0.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783   -2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907   -3.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0378   -2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -2.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -5.6515    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -5.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  6
 18 22  1  0
 22 23  1  0
 22 24  1  0
 11 25  1  0
 11 26  1  0
  7 27  1  1
 27 28  3  0
  6 29  1  6
  3 30  1  6
  2 31  1  0
 31 32  2  0
  7  2  1  0
 22  5  1  0
 20  6  1  0
  8 10  1  6
 20 12  1  0
 19 14  1  0
M  CHG  2  27   1  28  -1
M  END
>  <Name>  (772) 
ambiguine D isonitrile

>  <URL>  (772) 
https://mibig.secondarymetabolites.org/repository/BGC0001126/

>  <smiles>  (772) 
C[C@@]1([C@@H](C[C@H]2[C@@]3([C@@]1([C@@H]4[C@@H](O4)C(C5=NC6=CC=CC(=C6[C@@]53O)C2(C)C)(C)C)[N+]#[C-])O)Cl)C=C

$$$$
ambiguine E isonitrile
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.2971   -2.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783   -2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4907   -3.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0378   -2.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0296    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    2.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -2.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514   -1.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7418   -5.6515    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -5.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 11 24  1  0
 11 25  1  0
  7 26  1  1
 26 27  3  0
  6 28  1  6
  3 29  1  6
  2 30  1  0
 30 31  2  0
  7  2  1  0
 16  5  1  0
 13  6  1  0
  8 10  1  6
 23 12  1  0
 22 14  1  0
M  CHG  2  26   1  27  -1
M  END
>  <Name>  (773) 
ambiguine E isonitrile

>  <URL>  (773) 
https://mibig.secondarymetabolites.org/repository/BGC0001126/

>  <smiles>  (773) 
C[C@@]1([C@@H](C[C@H]2[C@@]3([C@@]1([C@@H]4[C@@H](O4)C(C5=C3C6=C(C2(C)C)C=CC=C6N5)(C)C)[N+]#[C-])O)Cl)C=C

$$$$
ambiguine K isonitrile
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -2.1595   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -5.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -4.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -0.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975   -3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -7.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   -8.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 10 23  1  0
 10 24  1  0
  7 25  1  6
 25 26  3  0
  6 27  1  1
  3 28  1  1
  2 29  1  0
 29 30  2  0
  7  2  1  0
 15  5  1  0
 12  6  1  0
 22 11  1  0
 21 13  1  0
M  CHG  2  25   1  26  -1
M  END
>  <Name>  (774) 
ambiguine K isonitrile

>  <URL>  (774) 
https://mibig.secondarymetabolites.org/repository/BGC0001126/

>  <smiles>  (774) 
C[C@@]1([C@@H](C[C@H]2[C@@]3([C@@]1(C=CC(C4=C3C5=C(C2(C)C)C=CC=C5N4)(C)C)[N+]#[C-])O)Cl)C=C

$$$$
ambiguine L isonitrile
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
   -2.1595   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -5.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -4.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351   -3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9105   -0.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5975   -3.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860   -1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -7.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   -8.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 10 23  1  0
 10 24  1  0
  7 25  1  6
 25 26  3  0
  6 27  1  1
  2 28  1  0
 28 29  2  0
  7  2  1  0
 15  5  1  0
 12  6  1  0
 22 11  1  0
 21 13  1  0
M  CHG  2  25   1  26  -1
M  END
>  <Name>  (775) 
ambiguine L isonitrile

>  <URL>  (775) 
https://mibig.secondarymetabolites.org/repository/BGC0001126/

>  <smiles>  (775) 
C[C@@]1(CC[C@H]2[C@@]3([C@@]1(C=CC(C4=C3C5=C(C2(C)C)C=CC=C5N4)(C)C)[N+]#[C-])O)C=C

$$$$
ambiguine I isonitrile
     RDKit          2D

 30 35  0  0  0  0  0  0  0  0999 V2000
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724   -2.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -3.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839   -4.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6463   -3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552   -2.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2146   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6675   -3.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7617   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0296    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8853    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4732    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    2.3880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5514   -1.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    2.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1712   -2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -3.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  3  2  1  6
  3  4  1  0
  4  5  1  1
  5  6  3  0
  4  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  6
 21 26  1  0
 26 27  1  0
 26 28  1  0
  7 29  1  0
 29 30  2  0
  3  1  1  0
 24  4  1  0
 26  1  1  0
 24 11  1  0
 23 15  2  0
 23 19  1  0
M  CHG  2   5   1   6  -1
M  END
>  <Name>  (776) 
ambiguine I isonitrile

>  <URL>  (776) 
https://mibig.secondarymetabolites.org/repository/BGC0001126/

>  <smiles>  (776) 
[H][C@@]12O[C@]1([H])[C@]1([N+]#[C-])[C@](C)(CC[C@]3([H])C(C)(C)c4cccc5[nH]c(c(c45)[C@@]13O)C2(C)C)C=C

$$$$
ambiguine J isonitrile
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
   -6.8529    2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4089    2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596    3.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9131    2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720    3.1476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9382    4.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201    2.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -2.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -2.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8656   -1.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3614   -1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2064   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5556    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0598    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  3  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
  9 12  1  1
  9 13  1  0
 13 14  1  0
  5 15  1  1
  5 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  1
 18 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  2  1  0
  4 14  1  1
 23  6  1  0
 31 16  1  0
 22 24  1  1
 31 26  2  0
M  CHG  2   7   1   8  -1
M  END
>  <Name>  (777) 
ambiguine J isonitrile

>  <URL>  (777) 
https://mibig.secondarymetabolites.org/repository/BGC0001126/

>  <smiles>  (777) 
CC1(C)[C@]2([H])[C@@]([C@@]3([N+]#[C-])[C@](C=C)(C)CC2)(O)[C@]4(O)C(C(C)(C)[C@H]5[C@@H]3O5)=NC6=CC=CC1=C64

$$$$
resistomycin
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 19 24  1  0
 17 25  1  0
 13 26  1  0
 13 27  1  0
  4 28  1  0
 11  2  1  0
 22  5  1  0
 11  6  1  0
 21  7  1  0
 21 16  1  0
M  END
>  <Name>  (778) 
resistomycin

>  <URL>  (778) 
https://mibig.secondarymetabolites.org/repository/BGC0000264/

>  <smiles>  (778) 
CC1=CC(=C2C3=C4C(=CC(=C13)O)C(C(=O)C5=C(C=C(C(=C45)C2=O)O)O)(C)C)O

$$$$
resistoflavin
     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 19 26  1  0
 17 27  1  0
 12 28  1  0
  4 29  1  0
  7  2  1  0
 15  5  1  0
 12  6  1  0
 23 11  1  0
 20 13  1  0
M  END
>  <Name>  (779) 
resistoflavin

>  <URL>  (779) 
https://mibig.secondarymetabolites.org/repository/BGC0000264/

>  <smiles>  (779) 
CC1=CC(=C2C3=C1C(=O)C=C4C3(C5=C(C2=O)C(=CC(=C5C(=O)C4(C)C)O)O)O)O

$$$$
chlorotonil
     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.0367   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -7.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -7.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -7.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -7.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -8.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -4.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705   -4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -1.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -1.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581   -0.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199   -3.3462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   -1.9247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881   -6.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -9.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 17 15  1  1
 17 18  1  0
 18 19  1  1
 19 20  2  0
 21 20  1  1
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 23 28  1  6
 14 29  1  0
 14 30  1  0
 11 31  1  1
  7 32  1  6
 18  2  1  0
 22 17  1  0
 26 21  1  0
M  END
>  <Name>  (780) 
chlorotonil

>  <URL>  (780) 
https://mibig.secondarymetabolites.org/repository/BGC0001299/

>  <smiles>  (780) 
C[C@@H]1/C=C\C=C\[C@@H](OC(=O)[C@H](C(=O)C(C(=O)[C@@H]2[C@H]1C=C[C@H]3[C@H]2[C@@H](C=C(C3)C)C)(Cl)Cl)C)C

$$$$
chaetoviridin
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037    1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740    0.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6731    1.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -0.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    3.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8065    3.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    5.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    6.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681    5.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6317   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 14 26  1  0
 26 27  2  0
 27 28  1  0
 13 29  1  6
 10 30  1  0
 28  7  1  0
 26  9  1  0
 18 13  1  0
M  END
>  <Name>  (781) 
chaetoviridin

>  <URL>  (781) 
https://mibig.secondarymetabolites.org/repository/BGC0001405/

>  <smiles>  (781) 
CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@H](C)[C@@H](C)O)C2=CO1)C)Cl

$$$$
chaetomugilin
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.6511   -6.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079   -4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5511   -2.6384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -0.5365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -5.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -5.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782   -4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  7  5  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 18 21  1  0
 15 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  6
 26 28  1  0
 10 29  1  1
  8 30  1  6
  3 31  1  6
  8  2  1  0
 11  7  1  0
 19 10  1  0
 17 12  1  0
M  END
>  <Name>  (782) 
chaetomugilin

>  <URL>  (782) 
https://mibig.secondarymetabolites.org/repository/BGC0001405/

>  <smiles>  (782) 
C[C@@H]1[C@H](OC(=O)[C@H]2[C@@]1(O[C@]3([C@@H]2C4=COC(=CC4=C(C3=O)Cl)/C=C/[C@@H](C)[C@@H](C)O)C)O)C

$$$$
Staphyloferrin A
     RDKit          2D

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -5.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -5.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -7.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9462   -3.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2452   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7452   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 11 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  1  0
 30 31  2  0
 30 32  1  0
 25 33  1  0
M  CHG  5   6  -1  15  -1  18  -1  29  -1  32  -1
M  END
>  <Name>  (783) 
Staphyloferrin A

>  <URL>  (783) 
https://mibig.secondarymetabolites.org/repository/BGC0000944/

>  <smiles>  (783) 
C(C[C@H](C(=O)[O-])NC(=O)CC(CC(=O)[O-])(C(=O)[O-])O)CNC(=O)CC(CC(=O)[O-])(C(=O)[O-])O

$$$$
coelichelin
     RDKit          2D

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 38  1  6
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M  END
>  <Name>  (784) 
coelichelin

>  <URL>  (784) 
https://mibig.secondarymetabolites.org/repository/BGC0000325/

>  <smiles>  (784) 
C[C@H]([C@H](C(=O)N(CCC[C@@H](C(=O)O)NC(=O)[C@@H](CCCN(C=O)O)N)O)NC(=O)[C@@H](CCCN(C=O)O)N)O

$$$$
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M  END
>  <Name>  (785) 
subtilosin A

>  <URL>  (785) 
https://mibig.secondarymetabolites.org/repository/BGC0000602/

>  <smiles>  (785) 
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CN

$$$$
chartreusin
     RDKit          2D

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M  END
>  <Name>  (786) 
chartreusin

>  <URL>  (786) 
https://mibig.secondarymetabolites.org/repository/BGC0000206/

>  <smiles>  (786) 
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)O

$$$$
terreic acid
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  7 10  1  1
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  8  2  1  0
  6 10  1  1
M  END
>  <Name>  (787) 
terreic acid

>  <URL>  (787) 
https://mibig.secondarymetabolites.org/repository/BGC0000160/

>  <smiles>  (787) 
CC1=C(C(=O)[C@H]2[C@@H](C1=O)O2)O

$$$$
tolaasin I
     RDKit          2D

140141  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (788) 
tolaasin I

>  <URL>  (788) 
https://mibig.secondarymetabolites.org/repository/BGC0000447/

>  <smiles>  (788) 
CCCCCC(CC(=O)N/C(=C\C)/C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N/C(=C\C)/C(=O)N[C@@H]2[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)CCO)CCN)CCCCN)C)O

$$$$
tolaasin F
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M  END
>  <Name>  (789) 
tolaasin F

>  <URL>  (789) 
https://mibig.secondarymetabolites.org/repository/BGC0000447/

>  <smiles>  (789) 
O=C(N[C@@H](C(N[C@@H](CC(C)C)C(N[C@H](C(N1)=O)CCO)=O)=O)[C@@H](C)OC([C@H](CCCCN)NC([C@H]1CCN)=O)=O)/C(NC([C@@H](C(C)C)NC([C@H](CC(C)C)NC([C@@H](CCC(N)=O)NC([C@@H](C(C)C)NC([C@@H](C(C)C)NC([C@@H](CC(C)C)NC([C@@H](CO)NC([C@@H](C(C)C)NC([C@@H](CC(C)C)NC([C@@H](CO)NC([C@H]2N(C(/C(NC(CC(CCCCC)O)=O)=C/C)=O)CCC2)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=C/C

$$$$
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    4.5327    4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   11.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    9.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8227   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093   12.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347   11.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   13.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   13.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   15.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   15.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   17.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   17.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   19.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   19.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   21.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   22.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   23.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   24.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   25.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   26.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   27.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   28.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 34 38  1  6
 15 39  1  1
 11 40  1  1
 40 41  2  0
 40 42  1  0
  2 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 36  3  1  0
 23 19  1  0
M  END
>  <Name>  (790) 
Myxochromide A

>  <URL>  (790) 
https://mibig.secondarymetabolites.org/repository/BGC0001426/

>  <smiles>  (790) 
CN([C@H]1[C@@H](C)OC(=O)CC[C@H](NC(=O)[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C)C)C(=O)N)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C

$$$$
HC-toxin
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.4141    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3356    6.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    6.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    7.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    5.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    3.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    1.6473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1805   -0.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    2.0656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778    3.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7659    4.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024    5.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    6.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5757    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078    3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5227    2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3397    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6546    0.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736   -1.0796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1525    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4105    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4890   -0.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17 21  1  1
  6 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 20  2  1  0
 13  9  1  0
 31 29  1  0
M  END
>  <Name>  (791) 
HC-toxin

>  <URL>  (791) 
https://mibig.secondarymetabolites.org/repository/BGC0000370/

>  <smiles>  (791) 
C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C)CCCCCC(=O)C3CO3

$$$$
muraymycin
     RDKit          2D

 66 69  0  0  0  0  0  0  0  0999 V2000
   -0.4529  -18.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097  -16.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800  -16.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038  -15.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470  -14.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606  -13.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5038  -11.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173  -11.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -9.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -8.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172   -7.2057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -6.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8454   -1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2353   -0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7435   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7398    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    2.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853    1.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126   -1.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3163   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011   -6.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9775   -9.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -8.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5505   -7.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937   -9.2406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -6.8671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639  -12.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5071  -13.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0910  -14.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3045  -15.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6748  -14.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1477  -16.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2478  -12.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6181  -12.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0342  -11.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741  -16.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 17 28  1  1
 16 29  1  1
 14 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 36 37  1  0
 33 38  1  1
 32 39  1  1
 39 40  1  0
 13 41  1  0
 41 42  2  0
 41 43  1  0
  5 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 52 54  1  0
 47 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 59 63  1  0
 63 64  2  0
 63 65  1  0
  4 66  1  0
 19 15  1  0
 26 20  1  0
 35 31  1  0
 53 48  1  0
M  END
>  <Name>  (792) 
muraymycin

>  <URL>  (792) 
https://mibig.secondarymetabolites.org/repository/BGC0001020/

>  <smiles>  (792) 
CC(C)C(C(C(=O)NCCCNC(C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)OC3[C@@H]([C@@H]([C@H](O3)CN)O)OC)C(=O)O)NC(=O)C(C4CCN=C(N4)N)NC(=O)NC(C(C)C)C(=O)O)O

$$$$
fumagillin
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.1093    4.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    3.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    3.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    3.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4330    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330   13.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1830   12.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  6
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 11 17  1  1
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 10 31  1  1
 31 32  1  0
  2 33  1  0
  7  5  1  0
  9 14  1  6
 16 14  1  0
M  END
>  <Name>  (793) 
fumagillin

>  <URL>  (793) 
https://mibig.secondarymetabolites.org/repository/BGC0001067/

>  <smiles>  (793) 
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C

$$$$
beta-trans-bergamotene
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -6.2663   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1172   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077   -1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586   -0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3777    0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  1
  6 14  1  1
  2 15  1  0
 12  6  1  0
 13  7  1  0
M  END
>  <Name>  (794) 
beta-trans-bergamotene

>  <URL>  (794) 
https://mibig.secondarymetabolites.org/repository/BGC0001067/

>  <smiles>  (794) 
CC(=CCC[C@@]1([C@H]2CCC(=C)[C@@H]1C2)C)C

$$$$
fumagillol
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.1093    4.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    3.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679    3.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7037    2.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2265    2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    3.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  6
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 11 17  1  1
 10 18  1  1
 18 19  1  0
  2 20  1  0
  7  5  1  0
  9 14  1  6
 16 14  1  0
M  END
>  <Name>  (795) 
fumagillol

>  <URL>  (795) 
https://mibig.secondarymetabolites.org/repository/BGC0001067/

>  <smiles>  (795) 
CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)O)OC)C

$$$$
Soraphen
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
   -3.9240   -7.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -7.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0068   -7.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -6.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -8.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6776   -9.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908  -10.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779  -10.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520   -9.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -7.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -5.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8097   -4.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -4.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -2.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 R   0  0  0  0  0  1  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9968   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3850    1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3421   -0.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3311   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8133   -3.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3004   -3.1139    0.0000 R   0  0  0  0  0  1  0  0  0  0  0  0
   -5.7152   -4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1641   -5.1947    0.0000 R   0  0  0  0  0  1  0  0  0  0  0  0
   -5.0517   -6.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 24 26  1  1
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34  1  1  0
 10  5  1  0
 25 16  1  0
M  END
>  <Name>  (796) 
Soraphen

>  <URL>  (796) 
https://mibig.secondarymetabolites.org/repository/BGC0000147/

>  <smiles>  (796) 
C1CC[C@@H](C2=CC=CC=C2)OC(=O)[C@@H](C)[C@@]2(O)[C@H]([*])[C@@H](O)[C@H](C)[C@@H](O2)C(C)C=C[C@@H]([*])[C@@H]([*])C1

$$$$
astaxanthin
     RDKit          2D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895  -12.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6595  -13.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  4 10  1  0
  4 11  1  0
  3 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 34 39  1  0
 31 40  1  0
 27 41  1  0
 23 42  1  0
 18 43  1  0
 14 44  1  0
  7  2  1  0
 36 30  1  0
M  END
>  <Name>  (797) 
astaxanthin

>  <URL>  (797) 
https://mibig.secondarymetabolites.org/repository/BGC0000630/

>  <smiles>  (797) 
CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)O)C)\C)\C)/C)/C

$$$$
xantholysin A
     RDKit          2D

125125  0  0  0  0  0  0  0  0999 V2000
   29.9840   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4840   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7340   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2340   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4840   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9840   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2340    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7340    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9840   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9840    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4840    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7340    6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2340    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2340    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3194    9.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (798) 
xantholysin A

>  <URL>  (798) 
https://mibig.secondarymetabolites.org/repository/BGC0000463/

>  <smiles>  (798) 
CCCCCCCC(O)CC(NC(CC(C)C)C(NC(CCC(O)=O)C(NC(CCC(N)=O)C(NC(C(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(CO1)C(NC(C(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(CC(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C(CC)C)C1=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O

$$$$
xantholysin B
     RDKit          2D

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M  END
>  <Name>  (799) 
xantholysin B

>  <URL>  (799) 
https://mibig.secondarymetabolites.org/repository/BGC0000463/

>  <smiles>  (799) 
CCCCCCCC(O)CC(NC(CC(C)C)C(NC(CCC(O)=O)C(NC(CCC(N)=O)C(NC(C(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(CO1)C(NC(C(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(CC(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C(C)C)C1=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O

$$$$
xantholysin C
     RDKit          2D

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    1.8492    5.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152    7.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    8.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    5.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    7.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417    5.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2456    1.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -4.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -7.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9273   -1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7593   -2.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568   -3.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4840   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9840    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0568    8.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2340    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9840   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4840   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2340    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7340    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4840    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9840    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7340    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2340    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 42 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 50 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 55 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 61 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  2  0
 68 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  1  0
 76 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 85 87  1  0
 83 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 93 95  2  0
 90 96  1  0
 96 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
 99102  1  0
 98103  1  0
103104  2  0
 96105  2  0
 88106  2  0
 81107  2  0
 74108  2  0
 66109  2  0
 59110  2  0
 53111  2  0
 48112  2  0
 40113  2  0
 33114  2  0
 27115  2  0
 19116  2  0
 11117  2  0
  4118  2  0
  2119  1  0
119120  1  0
120121  2  0
121122  1  0
122123  1  0
123124  1  0
124125  1  0
125126  1  0
126127  1  0
103 52  1  0
M  END
>  <Name>  (800) 
xantholysin C

>  <URL>  (800) 
https://mibig.secondarymetabolites.org/repository/BGC0000463/

>  <smiles>  (800) 
OC(CC(NC(CC(C)C)C(NC(CCC(O)=O)C(NC(CCC(N)=O)C(NC(C(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(CO1)C(NC(C(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(CC(C)C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C(CC)C)C1=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)C/C=C\\CCCCCC

$$$$
phenylnannolone A
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (801) 
phenylnannolone A

>  <URL>  (801) 
https://mibig.secondarymetabolites.org/repository/BGC0000122/

>  <smiles>  (801) 


$$$$
phenylnannolone B
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (802) 
phenylnannolone B

>  <URL>  (802) 
https://mibig.secondarymetabolites.org/repository/BGC0000122/

>  <smiles>  (802) 


$$$$
phenylnannolone C
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (803) 
phenylnannolone C

>  <URL>  (803) 
https://mibig.secondarymetabolites.org/repository/BGC0000122/

>  <smiles>  (803) 


$$$$
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
  2 20  2  0
 19  3  1  0
 16  4  1  0
 15 14  2  0
M  END
>  <Name>  (804) 
5-Acetyl-5,10-dihydrophenazine-1-carboxylic acid

>  <URL>  (804) 
https://mibig.secondarymetabolites.org/repository/BGC0000934/

>  <smiles>  (804) 
CC(C1=C2C(N(C(C)=O)C(C=CC=C3)=C3N2)=CC=C1)=O

$$$$
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  2  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  2  0
  2 21  2  0
 20  3  1  0
 17  4  1  0
 16 15  2  0
M  END
>  <Name>  (805) 
5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid

>  <URL>  (805) 
https://mibig.secondarymetabolites.org/repository/BGC0000934/

>  <smiles>  (805) 
CC(C1=C2C(N(C(CO)=O)C(C=CC=C3)=C3N2)=CC=C1)=O

$$$$
endophenazine A1
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
  7 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
  2 23  2  0
 22  3  1  0
 19  4  1  0
 18 11  1  0
M  END
>  <Name>  (806) 
endophenazine A1

>  <URL>  (806) 
https://mibig.secondarymetabolites.org/repository/BGC0000934/

>  <smiles>  (806) 
CC(C1=C2C(N=C(C=CC=C3C/C=C(CO)\\C)C3=N2)=CC=C1)=O

$$$$
endophenazine F
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  2  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 16 24  2  0
  5 25  2  0
 25 26  1  0
 26 27  2  0
  2 28  2  0
 27  3  1  0
 14  4  1  0
 18 13  1  0
M  END
>  <Name>  (807) 
endophenazine F

>  <URL>  (807) 
https://mibig.secondarymetabolites.org/repository/BGC0000934/

>  <smiles>  (807) 
CC(C1=C2C(N(C/C=C(C)/C)C(C3=N2)=CC(C=C3C/C=C(C)\\C)=O)=CC=C1)=O

$$$$
endophenazine G
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -4.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
  7 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
  2 23  2  0
 22  3  1  0
 19  4  1  0
 18 11  1  0
M  END
>  <Name>  (808) 
endophenazine G

>  <URL>  (808) 
https://mibig.secondarymetabolites.org/repository/BGC0000934/

>  <smiles>  (808) 
CC(C1=C2C(N=C(C=CC=C3/C=C/C(C)(O)C)C3=N2)=CC=C1)=O

$$$$
sisomicin
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  6 10  1  6
  5 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 16 19  1  6
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 21 28  1  1
 15 29  1  1
 13 30  1  1
  2 31  1  0
  7  2  1  0
 17 12  1  0
 25 20  1  0
M  END
>  <Name>  (809) 
sisomicin

>  <URL>  (809) 
https://mibig.secondarymetabolites.org/repository/BGC0000714/

>  <smiles>  (809) 
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CN)N)N)N)O

$$$$
(+)-eremophilene
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
  7  2  1  0
 11  6  1  0
M  END
>  <Name>  (810) 
(+)-eremophilene

>  <URL>  (810) 
https://mibig.secondarymetabolites.org/repository/BGC0001201/

>  <smiles>  (810) 
CC1CCC=C2C1(CC(CC2)C(=C)C)C

$$$$
vulnibactin
     RDKit          2D

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.8478   -6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -6.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -3.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307   -2.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    0.7964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    2.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4738    2.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577    3.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0577    4.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4843    5.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8660    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6160    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1160    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8660    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1160    5.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6160    5.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8660    6.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4843    2.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8442    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   -4.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713   -3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8417   -4.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0552   -3.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4255   -4.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5823   -5.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6390   -3.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0093   -3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0661   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6958   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5932   -3.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1661   -5.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  5 13  1  0
  3 14  1  6
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 24 35  1  0
 16 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 44 48  1  0
 43 49  1  0
 13  2  1  0
  6 11  1  0
 34 23  1  0
 27 32  1  0
 47 42  1  0
M  END
>  <Name>  (811) 
vulnibactin

>  <URL>  (811) 
https://mibig.secondarymetabolites.org/repository/BGC0000460/

>  <smiles>  (811) 
C[C@@H]1[C@H](N/C(=C/2\C=CC=CC2=O)/O1)C(=O)N(CCCNC(=O)C3C(O/C(=C\4/C=CC=CC4=O)/N3)C)CCCNC(=O)C5=C(C(=CC=C5)O)O

$$$$
ansatrienin (mycotrienin)
     RDKit          2D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -9.4709   -4.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9709   -4.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7474   -6.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966   -7.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0763   -8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -9.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -9.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8191   -9.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227   -9.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -8.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -6.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -5.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371   -3.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -3.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950   -2.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    0.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7773   -0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0763   -0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0966   -1.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7474   -3.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807   -2.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3359   -1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464   -7.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -9.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1807   -6.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5145   -8.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4149   -9.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9479   -8.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2817  -10.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0475   -7.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4808   -7.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8146   -9.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5804   -6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2466   -5.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3462   -4.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7795   -4.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1133   -6.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0138   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 11 31  1  0
 31 32  1  0
  3 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 28  2  1  0
 22 16  1  0
 46 41  1  0
M  END
>  <Name>  (812) 
ansatrienin (mycotrienin)

>  <URL>  (812) 
https://mibig.secondarymetabolites.org/repository/BGC0000957/

>  <smiles>  (812) 
CC1C(C/C=C\C=C/C=C\C(CC(=O)NC2=CC(=O)C=C(C2=O)CC/C=C(\C1O)/C)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3

$$$$
thienamycin
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.1097    4.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8323    2.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -3.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052    5.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  2 18  1  0
  3  9  1  1
  8  4  1  0
M  END
>  <Name>  (813) 
thienamycin

>  <URL>  (813) 
https://mibig.secondarymetabolites.org/repository/BGC0000847/

>  <smiles>  (813) 
C[C@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O

$$$$
epoxomicin
     RDKit          2D

 39 39  0  0  0  0  0  0  0  0999 V2000
   -9.0233   -4.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5461   -4.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0331   -2.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9972   -1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5559   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5917   -3.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047   -5.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -3.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503   -4.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6633   -5.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405   -6.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991   -7.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6731   -4.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -5.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -2.8191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -3.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -4.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0428   -1.0419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0070    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4842   -0.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4940    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4582    2.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9451    4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9354    2.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8995    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0168    1.7772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5037    3.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    0.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
  5 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 30 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 25 23  1  0
M  END
>  <Name>  (814) 
epoxomicin

>  <URL>  (814) 
https://mibig.secondarymetabolites.org/repository/BGC0000346/

>  <smiles>  (814) 
CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)C1(CO1)C)NC(=O)C(C(C)CC)N(C)C(=O)C

$$$$
bassianolide
     RDKit          2D

 64 64  0  0  0  0  0  0  0  0999 V2000
    9.4960    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9991   -1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -2.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -5.5502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754   -6.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -4.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752   -3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -1.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9991    1.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    2.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    5.5502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    6.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    4.9762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    1.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9991    1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726    4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354    6.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    7.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    9.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8754    6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237    5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354    6.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5726    4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9960   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4960   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2460   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9991   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1237   -5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5726   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7354   -6.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -7.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -9.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -7.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -5.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -6.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 33 38  1  0
 38 39  1  0
 38 40  1  0
 29 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 28 45  1  0
 25 46  1  0
 46 47  1  0
 46 48  1  0
 21 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 20 53  1  0
 17 54  1  0
 54 55  1  0
 54 56  1  0
 13 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  0
 12 61  1  0
  9 62  1  0
 62 63  1  0
 62 64  1  0
 36  5  1  0
M  END
>  <Name>  (815) 
bassianolide

>  <URL>  (815) 
https://mibig.secondarymetabolites.org/repository/BGC0000312/

>  <smiles>  (815) 
CC(C)CC1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C

$$$$
Microviridin B
     RDKit          2D

124132  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (816) 
Microviridin B

>  <URL>  (816) 
https://mibig.secondarymetabolites.org/repository/BGC0000592/

>  <smiles>  (816) 
CC(C)C[C@H]1NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(C)=O)[C@@H](C)O)[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@@H]3COC(=O)CC[C@@H](NC(=O)[C@H](CC4=CNC5=C4C=CC=C5)NC2=O)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

$$$$
HC-toxin
     RDKit          2D

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 31 29  1  0
M  END
>  <Name>  (817) 
HC-toxin

>  <URL>  (817) 
https://mibig.secondarymetabolites.org/repository/BGC0001166/

>  <smiles>  (817) 
C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@@H]2C(=O)N[C@H](C(=O)N1)C)CCCCCC(=O)C3CO3

$$$$
telomycin
     RDKit          2D

 91 97  0  0  0  0  0  0  0  0999 V2000
   -2.1920   15.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   14.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   13.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   13.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5040   14.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   12.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   11.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   10.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   10.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    8.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    7.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5741    5.3092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    4.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    0.8169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5960   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5399    1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9403    0.5571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8618   -0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4129   -1.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7055    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4748    4.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9384    5.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4079    5.6679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0728    7.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3444   10.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5711   13.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0847   13.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339   12.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   13.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954   14.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5402   15.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8252    8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9608    6.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7359   10.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8405    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0606    4.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9862    2.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8640    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4638    0.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9567    0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0639   -0.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4939   -0.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8168    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7096    2.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2796    1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -1.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    7.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   12.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   11.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568   13.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   15.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   15.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   14.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   17.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   17.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   18.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   18.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   19.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   20.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496   20.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169   22.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   23.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   22.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930   24.6245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4598   22.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26 37  1  0
 37 38  2  0
 37 39  1  0
 40 39  1  1
 40 41  1  0
 41 42  2  0
 41 43  1  0
 44 43  1  1
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  1
 52 53  2  0
 52 54  1  0
 50 55  1  1
 44 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 56 60  1  6
 40 61  1  0
 61 62  1  1
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 21 72  1  6
 11 73  1  1
  7 74  1  0
 74 75  1  1
 74 76  1  0
  3 77  1  6
 77 78  1  0
 78 79  2  0
 78 80  1  0
 80 81  1  1
 81 82  1  0
 80 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  2  0
 88 90  1  0
 87 91  1  1
 54  2  1  0
 22 18  1  0
 36 28  1  0
 36 31  1  0
 51 47  1  0
 71 63  1  0
 71 66  1  0
M  END
>  <Name>  (818) 
telomycin

>  <URL>  (818) 
https://mibig.secondarymetabolites.org/repository/BGC0001406/

>  <smiles>  (818) 
C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2CC[C@@H]([C@H]2C(=O)N/C(=C/C3=CNC4=CC=CC=C43)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N5CC[C@H]([C@H]5C(=O)O1)O)[C@H](C(C)C)O)[C@H](C)C6=CNC7=CC=CC=C76)O)C)[C@H](C)O)NC(=O)[C@H](CO)NC(=O)C[C@@H](C(=O)O)N

$$$$
nemadectin
     RDKit          2D

 44 48  0  0  0  0  0  0  0  0999 V2000
    8.0808   -3.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201   -2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -4.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    2.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306    3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    4.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017    3.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196    5.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    6.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    5.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729    3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201    2.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1461   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8535   -1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1782    4.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2601    3.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688    7.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3264    7.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017   -5.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  6
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 18 23  1  0
 15 24  1  1
 14 25  1  1
  9 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  6
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 35 39  1  0
 39 40  1  0
 34 41  1  6
 32 42  1  1
 31 43  1  0
  4 44  1  0
  2 38  1  0
 12  7  1  0
 17 11  1  0
 34 29  1  0
 33 40  1  1
M  END
>  <Name>  (819) 
nemadectin

>  <URL>  (819) 
https://mibig.secondarymetabolites.org/repository/BGC0000109/

>  <smiles>  (819) 
C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](CC3(O2)C[C@@H]([C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)O)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C

$$$$
napyradiomycin
     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    9.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -7.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 22 27  1  6
 20 28  1  1
 16 29  1  0
 14 30  1  0
  6 31  1  0
  2 32  1  0
 20  9  1  0
 24  9  1  0
 17 12  1  0
M  END
>  <Name>  (820) 
napyradiomycin

>  <URL>  (820) 
https://mibig.secondarymetabolites.org/repository/BGC0000652/

>  <smiles>  (820) 
CC(=CCC/C(=C/C[C@]12C(=O)C3=CC(=CC(=C3C(=O)[C@]1(C[C@H](C(O2)(C)C)Cl)Cl)O)O)/C)C

$$$$
Arimetamycin B
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -9.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895  -10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  6 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  6
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  1
 23 25  1  0
 15 26  1  0
 26 27  1  1
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  6
  5 32  2  0
  4 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 37 38  2  0
 38 39  1  0
 11  2  1  0
 38  3  1  0
 14  8  1  0
 29  9  1  0
 25 17  1  0
M  END
>  <Name>  (821) 
Arimetamycin B

>  <URL>  (821) 
https://mibig.secondarymetabolites.org/repository/BGC0000199/

>  <smiles>  (821) 
O=C1C2=C(C(C(C=C3C4=O)=C1C(O)=C3[C@@H](O[C@H]5C[C@H](O)[C@@H](O)[C@H](C)O5)[C@H](OC)[C@@]4(O)C)=O)C=C(OC)C=C2O

$$$$
Arimetamycin C
     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -9.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895  -10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  6 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  6
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 19 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  1
 24 26  1  0
 15 27  1  0
 27 28  1  1
 28 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  6
  5 33  2  0
  4 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 11  2  1  0
 39  3  1  0
 14  8  1  0
 30  9  1  0
 26 17  1  0
M  END
>  <Name>  (822) 
Arimetamycin C

>  <URL>  (822) 
https://mibig.secondarymetabolites.org/repository/BGC0000199/

>  <smiles>  (822) 
O=C1C2=C(C(C(C=C3C4=O)=C1C(O)=C3[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](OC)[C@@]4(O)C)=O)C=C(OC)C=C2O

$$$$
Arimetamycin A
     RDKit          2D

 54 59  0  0  0  0  0  0  0  0999 V2000
   11.1595  -14.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4895  -15.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -12.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491  -11.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1491   -9.4281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8886   -7.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  1  1
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  6
 13 12  1  6
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  1
 19 18  1  1
 19 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  1
 19 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 30 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  0
 40 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 43 46  2  0
 35 47  2  0
 17 48  1  0
 48 49  1  0
 49 50  1  1
 49 51  1  0
 51 52  1  0
 51 53  1  0
 11 54  1  0
 54  2  1  0
 49 13  1  0
 33 23  1  0
 32 26  1  0
 38 29  1  0
 46 36  1  0
M  END
>  <Name>  (823) 
Arimetamycin A

>  <URL>  (823) 
https://mibig.secondarymetabolites.org/repository/BGC0000199/

>  <smiles>  (823) 
O[C@]1(C)[C@H](N(C)C)[C@H](C)O[C@@H](O[C@@H]2[C@H](C)O[C@@H](O[C@@H]([C@H](OC)[C@@]3(O)C)C4=C(O)C5=C(C=C4C3=O)C(C6=C(C5=O)C(O)=CC(OC)=C6)=O)C[C@]2(C)N(C)C)C1

$$$$
itaconic acid
     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
M  END
>  <Name>  (824) 
itaconic acid

>  <URL>  (824) 
https://mibig.secondarymetabolites.org/repository/BGC0001286/

>  <smiles>  (824) 
C=C(CC(=O)O)C(=O)O

$$$$
Notoamide A
     RDKit          2D

 34 40  0  0  0  0  0  0  0  0999 V2000
   -8.6360    9.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    9.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598   10.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    9.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    7.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    8.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    6.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    5.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    6.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    7.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    8.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    6.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    6.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    5.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    6.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    2.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    9.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719   11.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  1
 17 16  1  1
 17 18  1  0
 18 19  1  6
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  2  0
 30 32  1  0
 12 33  1  0
  2 34  1  0
  7  2  1  0
 11  5  1  0
 15 10  1  0
 19 15  1  0
 28 17  1  0
 32 17  1  0
 27 23  1  0
M  END
>  <Name>  (825) 
Notoamide A

>  <URL>  (825) 
https://mibig.secondarymetabolites.org/repository/BGC0000818/

>  <smiles>  (825) 
CC1(C=CC2=C(O1)C=CC3=C2N(C(=O)[C@@]34C[C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)O)C

$$$$
epothilone
     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.2462   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    3.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4452   -1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727   -4.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472   -2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0347    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3598    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472    2.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    8.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    9.3721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    7.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    9.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  6
 19 22  1  1
 16 23  1  0
 16 24  1  0
 15 25  1  1
 10 26  1  6
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 26 34  1  0
  6 35  1  1
 20  2  1  0
  8  6  1  0
 32 28  1  0
M  END
>  <Name>  (826) 
epothilone

>  <URL>  (826) 
https://mibig.secondarymetabolites.org/repository/BGC0000989/

>  <smiles>  (826) 
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C

$$$$
deoxysambucinol
     RDKit          2D

 18 21  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -2.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -3.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -0.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 12 14  1  1
 14 15  1  0
 11 16  1  0
  8 17  1  1
  5 18  1  6
  7  2  1  0
 13  4  1  0
 16  4  1  0
 12  8  1  0
M  END
>  <Name>  (827) 
deoxysambucinol

>  <URL>  (827) 
https://mibig.secondarymetabolites.org/repository/BGC0001279/

>  <smiles>  (827) 
CC1=CC23[C@](CC1)([C@]4(CC[C@H]([C@]4(O2)CO)O3)C)C

$$$$
sambucinol
     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -2.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -3.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -0.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330   -0.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 11 16  1  0
 10 17  1  0
  8 18  1  1
  5 19  1  0
  7  2  1  0
 13  4  1  0
 16  4  1  0
 12  8  1  0
M  END
>  <Name>  (828) 
sambucinol

>  <URL>  (828) 
https://mibig.secondarymetabolites.org/repository/BGC0001279/

>  <smiles>  (828) 
CC1=CC23C(CC1)([C@]4(CC(C(C4(O2)CO)O3)O)C)C

$$$$
roridin E
     RDKit          2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.0650    5.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914    4.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923    2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5679    1.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    1.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    3.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    2.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    2.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4014    3.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7903    1.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    3.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    4.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    6.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580    5.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    6.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    5.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6793    5.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    5.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7946    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    4.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9376    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    2.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757   11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   11.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   12.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814    5.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  5  6  1  6
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 27 30  1  0
 30 31  1  1
 30 32  1  0
 26 33  1  1
 17 34  1  0
 34 35  1  6
 34 36  1  0
 13 37  1  0
  7  2  1  0
 32  4  1  0
 26  5  1  0
 25 31  1  1
 29 27  1  0
M  END
>  <Name>  (829) 
roridin E

>  <URL>  (829) 
https://mibig.secondarymetabolites.org/repository/BGC0001279/

>  <smiles>  (829) 
CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@@H](C)O)\C

$$$$
lysobactin
     RDKit          2D

 90 91  0  0  0  0  0  0  0  0999 V2000
   10.4486    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1117   -6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -6.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9623    7.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3137    7.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4258    9.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2856    7.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0895    4.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4410    5.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6550    6.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6804    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0318    5.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0133    0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6260   -2.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1863   -6.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062   -4.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 31 33  1  0
 33 34  1  0
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 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 38 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  3
 46 47  1  0
 46 48  1  0
 34 49  1  0
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 50 51  1  0
 50 52  1  0
 30 53  1  0
 53 54  1  0
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 59 60  2  0
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 63 64  1  0
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 67 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 71 73  1  0
 69 74  1  0
 25 75  1  0
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 79 80  2  0
 21 81  1  0
 81 82  1  0
 17 83  1  0
 83 84  1  0
 84 85  2  0
 84 86  1  0
 83 87  1  0
  9 88  1  0
 88 89  1  0
 88 90  1  0
 41  5  1  0
 80 75  1  0
M  END
>  <Name>  (830) 
lysobactin

>  <URL>  (830) 
https://mibig.secondarymetabolites.org/repository/BGC0000385/

>  <smiles>  (830) 
CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN=C(N)N)CC(C)C)C(C(C)C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)N)C2=CC=CC=C2)CO)C(C(=O)N)O)C(C)O

$$$$
rapamycin
     RDKit          2D

 65 68  0  0  0  0  0  0  0  0999 V2000
   -5.9037   -0.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -2.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4693    2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104    2.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    1.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    4.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    4.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    3.7237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3257   -6.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293  -10.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4540  -12.1470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1609  -15.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425  -15.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -16.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1293  -10.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4244   -8.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2437   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 41 43  1  1
 27 44  1  0
 44 45  1  1
 44 46  1  0
 47 46  1  1
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  1
 53 54  1  0
 50 55  1  6
 23 56  1  6
 21 57  1  0
 20 58  1  1
 19 59  1  1
 59 60  1  0
 16 61  1  6
 14 62  1  6
  8 63  1  0
  7 64  1  1
 64 65  1  0
 41  2  1  0
 42  5  1  0
 36 31  1  0
 52 47  1  0
M  END
>  <Name>  (831) 
rapamycin

>  <URL>  (831) 
https://mibig.secondarymetabolites.org/repository/BGC0001040/

>  <smiles>  (831) 
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC

$$$$
monacolin K
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  7 12  1  0
  6 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 11  2  1  0
 10  5  1  0
 21 15  1  0
M  END
>  <Name>  (832) 
monacolin K

>  <URL>  (832) 
https://mibig.secondarymetabolites.org/repository/BGC0000098/

>  <smiles>  (832) 
CC1CC(C2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O)OC(=O)CC(C)O

$$$$
steffimycin
     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 26 30  1  0
 24 31  1  0
 31 32  1  0
 16 33  1  0
 11 34  1  0
 11 35  1  0
 10 36  1  0
 36 37  1  0
  5 38  1  0
 38 39  1  0
  4 40  1  0
  3 41  1  0
  7  2  1  0
 15  9  1  0
 19 14  1  0
 28 17  1  0
 27 22  1  0
M  END
>  <Name>  (833) 
steffimycin

>  <URL>  (833) 
https://mibig.secondarymetabolites.org/repository/BGC0000273/

>  <smiles>  (833) 
CC1C(C(C(C(O1)OC2C(C(C(=O)C3=C2C(=C4C(=C3)C(=O)C5=CC(=CC(=C5C4=O)O)OC)O)(C)O)OC)OC)O)O

$$$$
macrolactin A
     RDKit          2D

 29 29  0  0  0  0  0  0  0  0999 V2000
    7.2460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730   -4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762   -2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5502    1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9762    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8730    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872    5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872    5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    4.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    2.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752    3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5502    1.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2752   -3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230   -6.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 18 27  1  6
 12 28  1  1
 10 29  1  1
 26  2  1  0
M  END
>  <Name>  (834) 
macrolactin A

>  <URL>  (834) 
https://mibig.secondarymetabolites.org/repository/BGC0000181/

>  <smiles>  (834) 
C[C@@H]1CCC/C=C/C=C/[C@H](C[C@H](C/C=C\C=C\[C@@H](C/C=C/C=C\C(=O)O1)O)O)O

$$$$
2-deoxystreptamine
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  3 10  1  0
  2 11  1  0
  6  1  1  0
M  END
>  <Name>  (835) 
2-deoxystreptamine

>  <URL>  (835) 
https://mibig.secondarymetabolites.org/repository/BGC0000689/

>  <smiles>  (835) 
C1C(C(C(C(C1N)O)O)O)N

$$$$
bacillibactin
     RDKit          2D

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -3.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866    0.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    3.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    4.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    9.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    9.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    9.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   11.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   11.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   11.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    8.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    0.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057   -1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0047   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0047   -3.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3038   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3038    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6028    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9019    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9019   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6028   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6028    2.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0047    0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -2.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -4.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -5.9489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067   -6.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -5.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067   -8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -8.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076  -10.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067  -11.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057  -10.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -8.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086  -11.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -8.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  6
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 26 30  1  0
 25 31  1  0
 12 32  1  6
  8 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 42 46  1  0
 41 47  1  0
  7 48  1  6
  3 49  1  6
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 58 62  1  0
 57 63  1  0
 16  2  1  0
 29 24  1  0
 45 40  1  0
 61 56  1  0
M  END
>  <Name>  (836) 
bacillibactin

>  <URL>  (836) 
https://mibig.secondarymetabolites.org/repository/BGC0001185/

>  <smiles>  (836) 
C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O

$$$$
viridicatumtoxin
     RDKit          2D

 41 46  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    8.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    9.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425   10.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   10.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    9.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    8.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    8.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    0.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365    3.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -0.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    5.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    8.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   10.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   11.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   12.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   12.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    6.6731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435    5.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  1  0
 22 32  1  0
 18 33  1  0
 17 34  1  0
 16 35  1  0
 35 36  2  0
 35 37  1  0
 12 38  1  0
 11 39  1  0
  6 40  1  0
  6 41  1  0
  7  2  1  0
 25  7  1  0
 24  9  1  0
 21 10  1  0
 18 12  1  0
 28 23  2  0
M  END
>  <Name>  (837) 
viridicatumtoxin

>  <URL>  (837) 
https://mibig.secondarymetabolites.org/repository/BGC0000168/

>  <smiles>  (837) 
CC1=CCCC(C12CC3=C4C(C5(CC(=O)C(=C(C5(C(=O)C4=C(C6=C3C2=C(C=C6O)OC)O)O)O)C(=O)N)O)O)(C)C

$$$$
Previridicatumtoxin
     RDKit          2D

 41 44  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  2  0
 14 15  1  0
 14 16  1  0
  9 17  2  0
  8 18  1  1
  8 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  1
  7 23  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  2  0
 41  2  1  0
 19 16  1  0
 24 21  1  0
 36 25  1  0
M  END
>  <Name>  (838) 
Previridicatumtoxin

>  <URL>  (838) 
https://mibig.secondarymetabolites.org/repository/BGC0000168/

>  <smiles>  (838) 
OC1=C(C(O)=C(C([C@@](C(C(C(N)=O)=C(O)C2)=O)(O)[C@@]2(O)[C@H]3O)=O)C3=C4C/C=C(C)/CC/C=C(C)/C)C4=CC(OC)=C1

$$$$
5-hydroxyanthrotainin
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  2  0
 14 15  1  0
 14 16  1  0
  9 17  2  0
  8 18  1  1
  8 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  1
  7 23  2  0
  6 24  1  0
 24 25  2  0
  3 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31  2  1  0
 19 16  1  0
 24 21  1  0
 26 25  1  0
M  END
>  <Name>  (839) 
5-hydroxyanthrotainin

>  <URL>  (839) 
https://mibig.secondarymetabolites.org/repository/BGC0000168/

>  <smiles>  (839) 
OC1=C(C(O)=C(C([C@@](C(C(C(N)=O)=C(O)C2)=O)(O)[C@@]2(O)[C@H]3O)=O)C3=C4)C4=CC(OC)=C1

$$$$
8-O-desmethylanthrotainin
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  2  0
 14 15  1  0
 14 16  1  0
  9 17  2  0
  8 18  1  1
  8 19  1  0
 19 20  1  1
 19 21  1  0
  7 22  2  0
  6 23  1  0
 23 24  2  0
  3 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29  2  1  0
 19 16  1  0
 23 21  1  0
 25 24  1  0
M  END
>  <Name>  (840) 
8-O-desmethylanthrotainin

>  <URL>  (840) 
https://mibig.secondarymetabolites.org/repository/BGC0000168/

>  <smiles>  (840) 
OC1=C(C(O)=C(C([C@@](C(C(C(N)=O)=C(O)C2)=O)(O)[C@@]2(O)C3)=O)C3=C4)C4=CC(O)=C1

$$$$
poaeamide A
     RDKit          2D

 88 88  0  0  0  0  0  0  0  0999 V2000
   11.9840   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2340    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2340    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9840    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4840    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5568    3.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7340   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4840   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2340   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2340   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9840    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960    1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439    2.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556    5.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8916    4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851    5.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2341    3.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    5.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    5.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    7.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638    2.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250    0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0063    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4945    2.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0994    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9369   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5638   -2.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8412   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144   -4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479   -5.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -5.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492   -5.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -5.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -4.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -5.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102   -6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088   -6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126   -7.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152   -7.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -7.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189   -7.8448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705   -5.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -4.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -3.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5818   -2.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -0.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547    4.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    7.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    7.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    8.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    9.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    7.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0102    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    1.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2439   -2.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530   -1.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7066   -2.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8194    4.0304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  1  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 20 26  1  0
 26 27  1  0
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 33 34  1  0
 33 35  1  0
 31 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  6
 47 48  1  0
 48 49  1  0
 48 50  1  0
 46 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 59 58  1  6
 59 60  1  0
 60 61  2  0
 59 62  1  0
 62 63  1  0
 63 64  1  0
 62 65  1  6
 57 66  2  0
 56 67  1  1
 67 68  1  0
 54 69  2  0
 53 70  1  6
 70 71  1  0
 71 72  1  0
 71 73  1  0
 51 74  2  0
 44 75  2  0
 39 76  2  0
 38 77  1  6
 77 78  1  0
 78 79  1  0
 78 80  1  0
 36 81  2  0
 29 82  2  0
 28 83  1  0
 83 84  1  0
 83 85  1  1
 26 86  2  0
 18 87  2  0
 11 88  2  0
 84 60  1  0
M  END
>  <Name>  (841) 
poaeamide A

>  <URL>  (841) 
https://mibig.secondarymetabolites.org/repository/BGC0001208/

>  <smiles>  (841) 
CCCCCCC[C@@H](O)CC(N[C@@H](CC(C)C)C(N[C@H](CCC(O)=O)C(N[C@@H](C(N[C@H](CC(C)C)C(N[C@H](C(N[C@H](CO)C(N[C@@H](CC(C)C)C(N[C@H](C(N[C@@H](C(N[C@H](C1=O)[C@H](CC)C)=O)CO)=O)CC(C)C)=O)=O)=O)CC(C)C)=O)=O)[C@H](O1)C)=O)=O)=O

$$$$
actagardine
     RDKit          2D

124125  0  0  0  0  0  0  0  0999 V2000
    5.4748   -8.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866   -7.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2132   -6.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3279   -7.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251   -5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -4.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -2.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6075   -1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9194   -0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3460    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6579    1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    2.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 38  1  0
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M  END
>  <Name>  (842) 
actagardine

>  <URL>  (842) 
https://mibig.secondarymetabolites.org/repository/BGC0000495/

>  <smiles>  (842) 
CC[C@H](C)[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC)C(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@H](CC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)O)NC(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N

$$$$
LL-Z1272beta
     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  6 10  1  0
  5 11  1  0
 11 12  1  0
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 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
  4 26  1  0
  7  2  1  0
M  END
>  <Name>  (843) 
LL-Z1272beta

>  <URL>  (843) 
https://mibig.secondarymetabolites.org/repository/BGC0001390/

>  <smiles>  (843) 
CC1=CC(=C(C(=C1C=O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O

$$$$
bromoalterochromide A
     RDKit          2D

 56 57  0  0  0  0  0  0  0  0999 V2000
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    6.5192   -4.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7790    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2886    4.4515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321    6.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5324    5.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    6.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332    0.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -2.0452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134   -1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0893   -1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2793   -0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6651   -1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8551   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2410   -0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4310    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8168   -0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0068    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3927   -0.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5884   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9743   -2.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.3984   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5942   -3.8980    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -18.0126   -1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1145    0.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 32 34  1  0
 29 35  2  0
 28 36  1  6
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
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 51 53  2  0
 37 54  2  0
 24 55  2  0
 17 56  2  0
 31  9  1  0
 53 46  1  0
M  END
>  <Name>  (844) 
bromoalterochromide A

>  <URL>  (844) 
https://mibig.secondarymetabolites.org/repository/BGC0000314/

>  <smiles>  (844) 
O=C([C@H](CC(N)=O)NC1=O)N[C@H](CC(N)=O)C(N[C@H]([C@@H](C)CC)C(O[C@H](C)[C@H](C(N[C@@H]1C(C)C)=O)NC(/C=C/C=C/C=C/C=C/C2=CC=C(O)C(Br)=C2)=O)=O)=O

$$$$
bacillibactin
     RDKit          2D

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349   -3.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3866    0.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516    3.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    4.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    9.6478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    9.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    8.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    9.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   11.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   11.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   11.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    8.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2905    0.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057   -1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0047   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0047   -3.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3038    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6028    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9019    0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9019   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6028   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6028    2.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0047    0.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -2.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107   -4.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -5.9489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067   -6.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -5.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067   -8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -8.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076  -10.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067  -11.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057  -10.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -8.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086  -11.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -8.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  6
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 26 30  1  0
 25 31  1  0
 12 32  1  6
  8 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 42 46  1  0
 41 47  1  0
  7 48  1  6
  3 49  1  6
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 58 62  1  0
 57 63  1  0
 16  2  1  0
 29 24  1  0
 45 40  1  0
 61 56  1  0
M  END
>  <Name>  (845) 
bacillibactin

>  <URL>  (845) 
https://mibig.secondarymetabolites.org/repository/BGC0000309/

>  <smiles>  (845) 
C[C@@H]1[C@@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@@H]([C@@H](C(=O)O1)NC(=O)CNC(=O)C2=C(C(=CC=C2)O)O)C)NC(=O)CNC(=O)C3=C(C(=CC=C3)O)O)C)NC(=O)CNC(=O)C4=C(C(=CC=C4)O)O

$$$$
bongkrekic acid
     RDKit          2D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 14 22  1  0
 13 23  1  0
 23 24  1  0
  2 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 27 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
M  END
>  <Name>  (846) 
bongkrekic acid

>  <URL>  (846) 
https://mibig.secondarymetabolites.org/repository/BGC0000173/

>  <smiles>  (846) 
CC(C/C=C/CC/C=C/C=C\CC(/C(=C\C=C(/C)\C(=O)O)/C)OC)/C=C/C(=C\C(=O)O)/CC(=O)O

$$$$
isobongkrekic acid
     RDKit          2D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
  2 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
M  END
>  <Name>  (847) 
isobongkrekic acid

>  <URL>  (847) 
https://mibig.secondarymetabolites.org/repository/BGC0000173/

>  <smiles>  (847) 
C[C@@H](C/C=C/CC/C=C/C=C\\C[C@@H](OC)/C(C)=C\\C=C(C)/C)/C=C/C(CC(O)=O)=C/C(O)=O

$$$$
andrimid
     RDKit          2D

 35 36  0  0  0  0  0  0  0  0999 V2000
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775  -10.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -9.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537  -10.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9240  -11.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2546  -11.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399  -10.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635  -10.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455   -8.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 22 20  1  1
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 23 29  1  6
 11 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 27 22  1  0
 35 30  1  0
M  END
>  <Name>  (848) 
andrimid

>  <URL>  (848) 
https://mibig.secondarymetabolites.org/repository/BGC0000956/

>  <smiles>  (848) 
C/C=C/C=C/C=C/C(=O)N[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)[C@H]1[C@@H](C(=O)NC1=O)C)C2=CC=CC=C2

$$$$
cyclopiazonic acid
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -7.7296   -7.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2378   -6.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -8.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277   -5.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605   -5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0037   -3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -3.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740   -3.1027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3777   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8695   -4.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740   -0.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7172   -1.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -6.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
 19 24  1  0
  5 25  1  0
 21  4  1  0
 20  6  1  0
  7 12  1  6
 18 10  1  0
 15 11  1  0
M  END
>  <Name>  (849) 
cyclopiazonic acid

>  <URL>  (849) 
https://mibig.secondarymetabolites.org/repository/BGC0000977/

>  <smiles>  (849) 
CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O

$$$$
2-amino-4-methoxy-trans-3-butenoic acid
     RDKit          2D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  6
M  END
>  <Name>  (850) 
2-amino-4-methoxy-trans-3-butenoic acid

>  <URL>  (850) 
https://mibig.secondarymetabolites.org/repository/BGC0000287/

>  <smiles>  (850) 
CO/C=C/[C@@H](C(=O)O)N

$$$$
ankaflavin
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -8.1673  -13.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8555  -11.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289  -11.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -9.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -9.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -7.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -5.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -4.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -5.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 10  8  1  6
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 14 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 24 28  1  1
 26 10  1  0
 24 11  1  0
 18 13  1  0
M  END
>  <Name>  (851) 
ankaflavin

>  <URL>  (851) 
https://mibig.secondarymetabolites.org/repository/BGC0000027/

>  <smiles>  (851) 
CCCCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C

$$$$
monascin
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -6.4289  -11.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1170   -9.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -9.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -7.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -5.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -4.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -5.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418   -4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 22 26  1  1
 24  8  1  0
 22  9  1  0
 16 11  1  0
M  END
>  <Name>  (852) 
monascin

>  <URL>  (852) 
https://mibig.secondarymetabolites.org/repository/BGC0000027/

>  <smiles>  (852) 
CCCCCC(=O)[C@@H]1[C@H]2CC3=C(COC(=C3)/C=C/C)C(=O)[C@@]2(OC1=O)C

$$$$
rubropunctatin
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.4289  -11.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -9.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -9.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -7.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -5.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -4.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -5.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  1  6
 13 24  1  0
 24 25  2  0
 25 26  1  0
 21  8  1  0
 19  9  1  0
 16 11  1  0
M  END
>  <Name>  (853) 
rubropunctatin

>  <URL>  (853) 
https://mibig.secondarymetabolites.org/repository/BGC0000027/

>  <smiles>  (853) 
CCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C

$$$$
monascorubrin
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.1673  -13.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555  -11.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289  -11.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -9.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -9.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -7.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -5.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -4.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -5.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  6
 15 26  1  0
 26 27  2  0
 27 28  1  0
 23 10  1  0
 21 11  1  0
 18 13  1  0
M  END
>  <Name>  (854) 
monascorubrin

>  <URL>  (854) 
https://mibig.secondarymetabolites.org/repository/BGC0000027/

>  <smiles>  (854) 
CCCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C

$$$$
daunorubicin
     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -8.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200  -11.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 14 32  1  0
 11 33  1  0
 33 34  2  0
 33 35  1  0
 11 36  1  6
  4 37  1  1
  3 38  1  1
  7  2  1  0
 18  9  1  0
 18 13  1  0
 24 15  1  0
 29 22  1  0
M  END
>  <Name>  (855) 
daunorubicin

>  <URL>  (855) 
https://mibig.secondarymetabolites.org/repository/BGC0000217/

>  <smiles>  (855) 
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O

$$$$
lomaiviticin A
     RDKit          2D

 98109  0  0  0  0  0  0  0  0999 V2000
   -2.6062  -10.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18  8  1  0
 17 11  1  0
 31 26  1  0
 56 39  1  0
 55 42  1  0
 54 44  1  0
 52 46  1  0
M  CHG  4  21  -1  37   1  60  -1  61   1
M  END
>  <Name>  (856) 
lomaiviticin A

>  <URL>  (856) 
https://mibig.secondarymetabolites.org/repository/BGC0000240/

>  <smiles>  (856) 
CCC1(C(C(=O)C2=C3C(=C(C4=C(C=CC(=O)C4=C3O)O)[O-])C(=C2C1OC5CC(C(C(O5)C)N(C)C)O)[N+]#N)C6C(C(C7=C(C8=C(C9=C(C=CC(=O)C9=C(C8=C7C6=O)O)O)[O-])[N+]#N)(CC)OC1CC(C(C(O1)C)N(C)C)O)OC1CC(C(C(O1)C)O)OC)OC1CC(C(C(O1)C)O)OC

$$$$
lomaiviticin C
     RDKit          2D

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 94 87  1  0
M  CHG  2  50   1  51  -1
M  END
>  <Name>  (857) 
lomaiviticin C

>  <URL>  (857) 
https://mibig.secondarymetabolites.org/repository/BGC0000240/

>  <smiles>  (857) 
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$$$$
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M  CHG  2  50   1  51  -1
M  END
>  <Name>  (858) 
lomaiviticin D

>  <URL>  (858) 
https://mibig.secondarymetabolites.org/repository/BGC0000240/

>  <smiles>  (858) 
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$$$$
lomaiviticin E
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 96 89  1  0
M  CHG  2  51   1  52  -1
M  END
>  <Name>  (859) 
lomaiviticin E

>  <URL>  (859) 
https://mibig.secondarymetabolites.org/repository/BGC0000240/

>  <smiles>  (859) 
O=C([C@@]([C@@]([C@@](O[C@H]1C[C@H](OC)[C@@H](OC)[C@H](C)O1)(CC)[C@@H]2O[C@@H]3C[C@H](O)[C@@H](N(C)C)[C@H](C)O3)([H])C(C(C4=C5C(C6=C(O)C=CC(O)=C6C4=O)=O)=C2C5=[N+]=[N-])=O)([H])[C@@](O[C@@H]7O[C@@H](C)[C@H](OC)[C@@H](OC)C7)(CC)[C@@H]8O[C@@H]9C[C@H](O)[C@@H](N(C)C)[C@H](C)O9)C%10=C8C=C%11C%10=C(O)C%12=C(O)C=CC(O)=C%12C%11=O

$$$$
2-methylisoborneol
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    9.7084   -7.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448   -6.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7739   -6.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3141   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -2.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6740   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7776   -0.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
  7 24  1  1
  9  5  1  0
 16 11  1  0
 22 17  1  0
M  END
>  <Name>  (860) 
2-methylisoborneol

>  <URL>  (860) 
https://mibig.secondarymetabolites.org/repository/BGC0000657/

>  <smiles>  (860) 
COC(=O)[C@@H]1C[C@@H](CN1CN2C(=S)OC(=N2)C3=CC(=CC=C3)Br)O

$$$$
calicheamicin
     RDKit          2D

 84 90  0  0  0  0  0  0  0  0999 V2000
   11.5149   -9.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 31 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 27 45  1  1
 16 46  1  6
 15 47  1  1
 47 48  1  0
 49 48  1  6
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  6
 52 56  1  1
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 63 67  1  0
 67 68  1  0
 62 69  1  0
 70 69  1  6
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 74 76  1  1
 73 77  1  6
 72 78  1  1
 78 79  1  0
 71 80  1  1
 61 81  1  0
 60 82  1  0
 51 83  1  1
 14 84  1  6
  9  4  1  0
 18 13  1  0
 32 20  1  0
 27 33  1  0
 54 49  1  0
 64 59  1  0
 75 70  1  0
M  END
>  <Name>  (861) 
calicheamicin

>  <URL>  (861) 
https://mibig.secondarymetabolites.org/repository/BGC0000033/

>  <smiles>  (861) 
CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](OC2O[C@H]3C#C/C=C\C#C[C@]\4(CC(=O)C(=C3/C4=C\CSSSC)NC(=O)OC)O)C)NO[C@H]5C[C@@H]([C@@H]([C@H](O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC)O)I)C)O)O

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (862) 
carotenoid

>  <URL>  (862) 
https://mibig.secondarymetabolites.org/repository/BGC0000640/

>  <smiles>  (862) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
capsular polysaccharide
     RDKit          2D

 90 96  0  0  0  0  0  0  0  0999 V2000
    0.9514   -6.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -3.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -4.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -2.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5058   -3.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -4.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    2.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    4.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5377    3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    2.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1658    7.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    9.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   10.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
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 10  9  1  6
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 13 14  1  0
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 59 60  1  0
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 26 21  1  0
 34 29  1  0
 47 42  1  0
 54 49  1  0
 61 56  1  0
 74 69  1  0
M  END
>  <Name>  (863) 
capsular polysaccharide

>  <URL>  (863) 
https://mibig.secondarymetabolites.org/repository/BGC0000741/

>  <smiles>  (863) 
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)O)O)CO)CO)O)O

$$$$
meridamycin
     RDKit          2D

 58 60  0  0  0  0  0  0  0  0999 V2000
    8.6201   -5.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8394   -9.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7552   -2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0633    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353    0.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  1
 23 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  6
 33 35  1  0
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 39 41  1  0
 41 42  1  0
 41 43  2  0
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  6 51  1  6
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 56 57  1  6
 56 58  1  0
 49  3  1  0
 15 10  1  0
 26 20  1  0
M  END
>  <Name>  (864) 
meridamycin

>  <URL>  (864) 
https://mibig.secondarymetabolites.org/repository/BGC0001011/

>  <smiles>  (864) 
CC\C1=C/C[C@H](OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)\C(C)=C/[C@@H](C)CC(C)[C@@H]1O)C(\C)=C\[C@@H](C)[C@@H](C)O

$$$$
capsular polysaccharide
     RDKit          2D

 68 73  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 14  9  1  0
 21 16  1  0
 31 26  1  0
 45 40  1  0
 55 50  1  0
M  END
>  <Name>  (865) 
capsular polysaccharide

>  <URL>  (865) 
https://mibig.secondarymetabolites.org/repository/BGC0000728/

>  <smiles>  (865) 
C(C1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(OC(C(C5O)O)OCC6C(C(C(C(O6)O)O)O)O)CO)CO)O)O)O)O)O

$$$$
jerangolid A
     RDKit          2D

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    0.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  2  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 17 24  1  0
 24 25  1  0
  9 26  1  0
  4 27  1  0
  8  3  1  0
 21 15  1  0
M  END
>  <Name>  (866) 
jerangolid A

>  <URL>  (866) 
https://mibig.secondarymetabolites.org/repository/BGC0000080/

>  <smiles>  (866) 
CC[C@@H]1C(=CC[C@@H](O1)/C(=C/[C@H](C)/C=C/[C@H]2CC(=C(C(=O)O2)CO)OC)/C)C

$$$$
jerangolid D
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  2  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 17 23  1  0
 23 24  1  0
  9 25  1  0
  4 26  1  0
  8  3  1  0
 21 15  1  0
M  END
>  <Name>  (867) 
jerangolid D

>  <URL>  (867) 
https://mibig.secondarymetabolites.org/repository/BGC0000080/

>  <smiles>  (867) 
CC[C@@H]1C(=CC[C@@H](O1)/C(=C/[C@H](C)/C=C/[C@H]2CC(=C(C(=O)O2)C)OC)/C)C

$$$$
tetrocarcin A
     RDKit          2D

 56 61  0  0  0  0  0  0  0  0999 V2000
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303   -3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -4.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4564   -7.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -7.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -8.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1793   -9.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -8.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -6.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5792   -6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -4.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9022   -4.6214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -3.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -5.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015   -3.1337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0729   -0.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -8.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8476   -7.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -9.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -8.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137   -6.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1688   -6.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4033   -7.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585   -6.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792   -5.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6447   -4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -4.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7654   -2.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2344   -4.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3551   -2.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -2.0549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7102   -2.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8309   -0.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2519   -6.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1564   -7.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079   -8.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029   -9.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1908   -0.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 21 32  1  0
 32 33  2  0
 19 34  1  1
 16 35  1  0
 15 36  1  6
 37 36  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  6
 40 44  1  6
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 39 49  1  6
 39 50  1  0
 50 51  2  0
 50 52  1  0
 12 53  1  0
  8 54  1  6
  5 55  1  6
  4 56  1  6
  7  2  1  6
  6 11  1  1
 30  8  1  0
 23 18  1  0
 28 23  1  0
 42 37  1  0
M  CHG  2  50   1  52  -1
M  END
>  <Name>  (868) 
tetrocarcin A

>  <URL>  (868) 
https://mibig.secondarymetabolites.org/repository/BGC0000162/

>  <smiles>  (868) 
C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]3([C@@H](C=C2)/C(=C\C[C@@H](/C(=C/[C@@H]4[C@H](C=C(CC45C(=O)C(=C(O5)O)C3=O)C=O)O)/C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])/C)C)O)C

$$$$
FK506
     RDKit          2D

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.6797  -11.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347  -10.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -8.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -6.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -5.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406   -4.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8203   -3.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3580   -3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -5.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342   -0.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9343   -9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070  -10.3477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 30 35  1  1
 35 36  1  0
 36 37  2  0
 26 38  1  6
 25 39  1  1
 24 40  1  1
 40 41  2  0
 42 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 40 51  1  0
  9 52  1  6
  8 53  1  6
  6 54  1  6
 54 55  1  0
  4 56  1  1
 56 57  1  0
 33  2  1  0
  5 10  1  1
 20 15  1  0
 47 42  1  0
M  END
>  <Name>  (869) 
FK506

>  <URL>  (869) 
https://mibig.secondarymetabolites.org/repository/BGC0000353/

>  <smiles>  (869) 
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(\C1)/C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC

$$$$
aldgamycin J
     RDKit          2D

 51 54  0  0  0  0  0  0  0  0999 V2000
    3.6875    9.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    9.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    7.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    6.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    7.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    4.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142   -4.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -5.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472   -2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4452   -1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4342    0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9521    1.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9411    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4123    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8944    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2095    1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8333   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2896   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3158   -0.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9054   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3876   -1.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0729    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    3.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    6.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541    7.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    8.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  6
 35 37  1  0
 33 38  1  0
 38 39  1  6
 26 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
  9 49  1  0
 49 50  1  6
 50 51  1  0
 49  3  1  0
 47 12  1  0
 15 13  1  0
 38 28  1  0
M  END
>  <Name>  (870) 
aldgamycin J

>  <URL>  (870) 
https://mibig.secondarymetabolites.org/repository/BGC0001396/

>  <smiles>  (870) 
CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OCC2C3OC3CCC(=O)[C@@](C)(O)CC(C)C(O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)C(C)\C=C\C(=O)OC2C)[C@@H]1OC

$$$$
aldgamycin K
     RDKit          2D

 50 53  0  0  0  0  0  0  0  0999 V2000
    3.6875    9.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    9.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    7.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    6.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    7.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    4.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472   -2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4452   -1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4342    0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9521    1.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9411    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4123    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8944    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2095    1.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8333   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2896   -1.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3158   -0.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9054   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3876   -1.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0729    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    3.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    6.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541    7.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    8.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 27 26  1  1
 27 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  6
 34 36  1  0
 32 37  1  0
 37 38  1  6
 25 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
  9 48  1  0
 48 49  1  6
 49 50  1  0
 48  3  1  0
 46 12  1  0
 15 13  1  0
 37 27  1  0
M  END
>  <Name>  (871) 
aldgamycin K

>  <URL>  (871) 
https://mibig.secondarymetabolites.org/repository/BGC0001396/

>  <smiles>  (871) 
CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OCC2C3OC3CCC(=O)C(C)CC(C)C(O[C@@H]3O[C@H](C)C[C@](O)([C@H](C)O)[C@H]3O)C(C)\C=C\C(=O)OC2C)[C@@H]1OC

$$$$
aldgamycin P
     RDKit          2D

 53 57  0  0  0  0  0  0  0  0999 V2000
    3.6875    9.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    9.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    7.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    6.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    7.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    4.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0142   -4.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3795   -5.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472   -2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4452   -1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4342    0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9521    1.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9411    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4123    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8944    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5224   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0120   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0302   -1.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3046    1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9959    1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8196    3.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9054   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3876   -1.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0729    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    3.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    6.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541    7.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523    8.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  6
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  1
 33 40  1  0
 40 41  1  6
 26 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  1  0
  9 51  1  0
 51 52  1  6
 52 53  1  0
 51  3  1  0
 49 12  1  0
 15 13  1  0
 40 28  1  0
 38 33  1  0
M  END
>  <Name>  (872) 
aldgamycin P

>  <URL>  (872) 
https://mibig.secondarymetabolites.org/repository/BGC0001396/

>  <smiles>  (872) 
CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OCC2C3OC3CCC(=O)[C@@](C)(O)CC(C)C(O[C@@H]3O[C@H](C)C[C@@]4(OC(=O)O[C@H]4C)[C@H]3O)C(C)\C=C\C(=O)OC2C)[C@@H]1OC

$$$$
aldgamycin E
     RDKit          2D

 52 56  0  0  0  0  0  0  0  0999 V2000
  -10.4589    4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9411    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4123    2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8944    0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9959    1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3046    1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0120   -0.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0302   -1.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5224   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8196    3.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9054   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4342    0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9521    1.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4452   -1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609   -5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    3.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0729    1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    4.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893    5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    4.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837    6.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    7.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    6.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    7.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271    4.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5743    5.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    3.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1780    2.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472   -2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3876   -1.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  5 10  1  1
  4 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 27 35  1  0
 26 36  1  0
 36 37  1  0
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  6
 41 45  1  1
 40 46  1  1
 46 47  1  0
 39 48  1  1
 48 49  1  0
 18 50  1  0
 16 51  1  0
 11 52  1  6
 13  2  1  0
  9  4  1  0
 33 15  1  0
 25 23  1  0
 43 38  1  0
M  END
>  <Name>  (873) 
aldgamycin E

>  <URL>  (873) 
https://mibig.secondarymetabolites.org/repository/BGC0001396/

>  <smiles>  (873) 
C[C@@H]1C[C@]2([C@@H](OC(=O)O2)C)[C@H]([C@@H](O1)OC3C(CC(C(=O)CCC4C(O4)C(C(OC(=O)/C=C/C3C)C)CO[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)C)O)OC)OC)C)C)O

$$$$
K-252a
     RDKit          2D

 35 42  0  0  0  0  0  0  0  0999 V2000
    3.4199   -7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -5.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -5.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -8.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -9.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399  -10.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -8.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -7.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913   -4.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -3.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -1.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -6.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -7.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -7.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -8.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -5.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
  3 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
  3 35  1  1
  6  2  1  0
 24  2  1  0
 26  7  1  0
 13  8  1  0
 26 14  1  0
 29 15  1  0
 25 17  1  0
 23 18  1  0
M  END
>  <Name>  (874) 
K-252a

>  <URL>  (874) 
https://mibig.secondarymetabolites.org/repository/BGC0000813/

>  <smiles>  (874) 
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O

$$$$
nocardicin A
     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
    4.0607   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -5.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3713   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6213   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6213   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6213   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8713   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6213   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8713   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8713    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1213    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6213    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3713    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6213    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8713    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3713    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
  6 14  1  1
 14 15  2  0
 14 16  1  0
  2 17  1  6
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 32 36  1  6
  5  1  1  0
 12  7  1  0
 28 23  1  0
M  END
>  <Name>  (875) 
nocardicin A

>  <URL>  (875) 
https://mibig.secondarymetabolites.org/repository/BGC0000395/

>  <smiles>  (875) 
C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)O)NC(=O)/C(=N/O)/C3=CC=C(C=C3)OCC[C@H](C(=O)O)N

$$$$
shanorellin
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
  3 12  1  0
 12 13  1  0
  9  2  1  0
M  END
>  <Name>  (876) 
shanorellin

>  <URL>  (876) 
https://mibig.secondarymetabolites.org/repository/BGC0001219/

>  <smiles>  (876) 
CC1=C(C(=O)C(=O)C(=C1O)C)CO

$$$$
naringenin
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
  6 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 10  1  1  0
  9  4  1  0
 19 14  1  0
M  END
>  <Name>  (877) 
naringenin

>  <URL>  (877) 
https://mibig.secondarymetabolites.org/repository/BGC0001310/

>  <smiles>  (877) 
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O

$$$$
heterobactin A
     RDKit          2D

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -14.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 25 28  1  0
 17 29  1  0
 12 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 41 44  1  0
  6  1  1  0
 26 21  1  0
 42 37  1  0
M  END
>  <Name>  (878) 
heterobactin A

>  <URL>  (878) 
https://mibig.secondarymetabolites.org/repository/BGC0000371/

>  <smiles>  (878) 
c1cc(c(c(c1)O)O)C(=O)N[C@H](CCCN/C(=N/C(=O)c2cccc(c2O)O)/N)C(=O)NCC(=O)N[C@H]3CCCN(C3=O)O

$$$$
heterobactin S2
     RDKit          2D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -0.7500  -11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 14 19  1  0
 19 20  1  0
 19 21  2  0
 19 22  2  0
  7 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
  2 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 17 11  1  0
 36 30  1  0
 47 41  1  0
M  END
>  <Name>  (879) 
heterobactin S2

>  <URL>  (879) 
https://mibig.secondarymetabolites.org/repository/BGC0000371/

>  <smiles>  (879) 
N\C(NCCC[C@@H](NC(=O)c1ccc(c(O)c1O)S(O)(=O)=O)C(=O)NCC(=O)N[C@H]1CCCN(O)C1=O)=N/C(=O)c1cccc(O)c1O

$$$$
polymyxin B
     RDKit          2D

 85 86  0  0  0  0  0  0  0  0999 V2000
    1.0080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7580   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7580   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5080   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5080   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    4.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    6.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    5.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    6.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    4.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726    3.4760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4278    2.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3465   -2.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2726   -3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763   -4.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8445   -5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -6.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -5.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -5.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -6.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -4.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061   -2.8618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037   -1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7481   -1.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7833   -5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446   -4.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821   -3.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -6.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -7.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278   -9.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750   -9.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198   -8.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4175   -7.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -6.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4362   -4.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8377   -3.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0013   -4.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2128   -2.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427    0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5088    2.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9948    2.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    5.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4126    7.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2776    8.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    6.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    7.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    7.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  6
 20 22  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 59 63  1  1
 63 64  1  0
 64 65  1  0
 55 66  1  6
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 51 73  1  1
 73 74  1  0
 74 75  1  0
 74 76  1  0
 47 77  1  1
 77 78  1  0
 78 79  1  0
 43 80  1  1
 80 81  1  0
 81 82  1  0
 39 83  1  0
 83 84  1  6
 83 85  1  0
 61 33  1  0
 72 67  1  0
M  END
>  <Name>  (880) 
polymyxin B

>  <URL>  (880) 
https://mibig.secondarymetabolites.org/repository/BGC0001153/

>  <smiles>  (880) 
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O

$$$$
fredericamycin A
     RDKit          2D

 40 45  0  0  0  0  0  0  0  0999 V2000
  -12.7236   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4246   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1256   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8265   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513    2.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4874    2.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    3.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    5.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    6.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209    1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622    3.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    6.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    6.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266    8.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    8.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    8.0422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413    9.1226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    5.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 27 31  1  0
 26 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 34 38  1  0
 38 39  1  0
 24 40  1  0
 16  6  1  0
 13  8  1  0
 20 10  1  0
 29 18  1  0
 28 23  1  0
 36 25  1  0
M  END
>  <Name>  (881) 
fredericamycin A

>  <URL>  (881) 
https://mibig.secondarymetabolites.org/repository/BGC0000224/

>  <smiles>  (881) 
C/C=C/C=C/C1=CC2=CC3=C(C(=C2C(=O)N1)O)C4(CC3)C(=O)C5=C(C6=C(C(=C5C4=O)O)C(=O)C(=CC6=O)OC)O

$$$$
tirucalla
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793   -6.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860   -3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819   -5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -7.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233   -4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  6
 21 29  1  6
 13 30  1  1
 12 31  1  6
 13  9  1  0
 17 12  1  0
 21 16  1  0
 25 20  1  0
M  END
>  <Name>  (882) 
tirucalla

>  <URL>  (882) 
https://mibig.secondarymetabolites.org/repository/BGC0001314/

>  <smiles>  (882) 
C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C

$$$$
alginate
     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  0
 22 23  1  0
 15 24  1  0
 14 25  1  0
  5 26  1  0
  4 27  1  0
  8  3  1  0
 18 13  1  0
M  CHG  2  11  -1  21  -1
M  END
>  <Name>  (883) 
alginate

>  <URL>  (883) 
https://mibig.secondarymetabolites.org/repository/BGC0000725/

>  <smiles>  (883) 
COC1C(C(C(OC1C(=O)[O-])OC2C(C(C(OC2C(=O)[O-])OC)O)O)O)O

$$$$
sibiromycin
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.3515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6590    1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082    2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124    2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532    3.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2024    5.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7066    5.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557    6.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9007    7.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3965    7.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0473    6.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2415    8.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499    9.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   10.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9819    7.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    5.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8616    3.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1548    1.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649   -1.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 14 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  1
 23 27  1  6
 27 28  1  0
 22 29  1  6
 22 30  1  0
 21 31  1  1
 13 32  1  0
 12 33  1  0
  9 34  1  1
  8  4  1  0
 17  6  1  0
 16 11  1  0
 25 20  1  0
M  END
>  <Name>  (884) 
sibiromycin

>  <URL>  (884) 
https://mibig.secondarymetabolites.org/repository/BGC0000428/

>  <smiles>  (884) 
C/C=C/C1=CN2[C@@H](C1)[C@H](NC3=C(C(=C(C=C3C2=O)O[C@H]4[C@@H]([C@]([C@H]([C@@H](O4)C)NC)(C)O)O)C)O)O

$$$$
Tetarimycin A
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 10 17  1  0
 17 18  1  0
 18 19  2  0
  9 20  2  0
  8 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  7 25  2  0
  6 26  1  0
 26 27  2  0
 27  2  1  0
 17 16  2  0
 21 18  1  0
 26 22  1  0
M  END
>  <Name>  (885) 
Tetarimycin A

>  <URL>  (885) 
https://mibig.secondarymetabolites.org/repository/BGC0000274/

>  <smiles>  (885) 
OC1=CC(O)=C(C(C(C(C(C(C)=CC(O)=C2)=C2C3=O)=O)=C3C4(C)C)=O)C4=C1

$$$$
Tetarimycin B
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395    1.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    3.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 11 19  2  0
 19 20  1  0
  8 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  7 25  2  0
  6 26  1  0
 26 27  2  0
 27  2  1  0
 19 18  1  0
 21 20  2  0
 26 22  1  0
M  END
>  <Name>  (886) 
Tetarimycin B

>  <URL>  (886) 
https://mibig.secondarymetabolites.org/repository/BGC0000274/

>  <smiles>  (886) 
OC1=CC(O)=C(C(C(C(O)=C(C(O)(C)CC(O)C2)C2=C3)=C3C4(C)C)=O)C4=C1

$$$$
Phosphinothricintripeptide
     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  6 10  1  0
  2 11  1  0
M  CHG  3   9  -1  10   1  11  -1
M  END
>  <Name>  (887) 
Phosphinothricintripeptide

>  <URL>  (887) 
https://mibig.secondarymetabolites.org/repository/BGC0000406/

>  <smiles>  (887) 
CP(=O)(CCC(C(=O)[O-])[NH3+])[O-]

$$$$
glycopeptidolipid
     RDKit          2D

112116  0  0  0  0  0  0  0  0999 V2000
   12.0000  -44.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -42.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -41.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -40.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -38.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -37.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -36.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -35.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -33.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -32.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -31.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -29.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -28.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -27.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -25.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -24.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -23.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2735   -2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    3.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    3.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 35 43  1  0
 43 44  2  0
 43 45  1  0
 46 45  1  6
 46 47  1  0
 47 48  1  6
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  1
 53 57  1  1
 52 58  1  1
 51 59  1  1
 60 59  1  6
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 64 66  1  1
 63 67  1  6
 62 68  1  1
 69 68  1  1
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 73 75  1  1
 75 76  1  0
 76 77  1  0
 77 78  1  0
 77 79  1  6
 77 80  1  0
 80 81  2  0
 80 82  1  0
 71 83  1  1
 83 84  1  0
 70 85  1  6
 61 86  1  1
 46 87  1  0
 87 88  2  0
 87 89  1  0
 89 90  1  0
 90 91  1  1
 90 92  1  0
 92 93  2  0
 92 94  1  0
 94 95  1  0
 95 96  1  6
 95 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
100101  1  0
101102  1  0
102103  1  0
103104  1  0
103105  1  1
102106  1  6
106107  1  0
101108  1  1
108109  1  0
100110  1  1
 30111  1  0
 42 37  1  0
 55 50  1  0
 65 60  1  0
 74 69  1  0
 72 78  1  6
104 99  1  0
M  END
>  <Name>  (888) 
glycopeptidolipid

>  <URL>  (888) 
https://mibig.secondarymetabolites.org/repository/BGC0000362/

>  <smiles>  (888) 
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@H]([C@H]5[C@H](O4)CO[C@](O5)(C)C(=O)O)OC)O)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC6[C@@H]([C@@H]([C@H]([C@@H](O6)C)OC)OC)O)O.O

$$$$
merochlorin A
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.5078    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    4.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1113    4.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    3.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    4.6036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    5.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917    2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    1.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 21 24  1  1
 21 25  1  0
 25 26  2  0
  4 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 25  3  1  0
 22  5  1  0
 12  8  1  1
M  END
>  <Name>  (889) 
merochlorin A

>  <URL>  (889) 
https://mibig.secondarymetabolites.org/repository/BGC0001083/

>  <smiles>  (889) 
OC1=C2C([C@]3(C/C(C4)=C(C)\\C)[C@@H]4[C@@](C)(CC/C=C(C)/C)[C@](C3=O)(Cl)C2=O)=CC(O)=C1

$$$$
merochlorin B
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.5905    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    5.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    7.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    7.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    4.9635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    3.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  4 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30  2  1  0
 25  3  1  0
 18  6  1  0
 22 15  1  0
M  END
>  <Name>  (890) 
merochlorin B

>  <URL>  (890) 
https://mibig.secondarymetabolites.org/repository/BGC0001083/

>  <smiles>  (890) 
OC1=C2C(C(C3C(C)(CC/C=C(C)/C)O4)(C/C(C3)=C(C)/C)C4=C(Cl)C2=O)=CC(O)=C1

$$$$
deschloro-merochlorin A
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.5078    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6646    4.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510    3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5700    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9966    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1113    4.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3084    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9067    3.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    5.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917    2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620    1.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    3.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 13 21  1  0
 21 22  1  0
 22 23  2  0
 21 24  1  6
 24 25  2  0
  4 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29  2  1  0
 24  3  1  0
 22  5  1  0
 12  8  1  1
M  END
>  <Name>  (891) 
deschloro-merochlorin A

>  <URL>  (891) 
https://mibig.secondarymetabolites.org/repository/BGC0001083/

>  <smiles>  (891) 
OC1=C2C([C@]3(C/C(C4)=C(C)\\C)[C@@H]4[C@@](C)(CC/C=C(C)/C)[C@](C3=O)([H])C2=O)=CC(O)=C1

$$$$
deschloro-merochlorin B
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.5905    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    5.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    7.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    7.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    3.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  4 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29  2  1  0
 24  3  1  0
 18  6  1  0
 22 15  1  0
M  END
>  <Name>  (892) 
deschloro-merochlorin B

>  <URL>  (892) 
https://mibig.secondarymetabolites.org/repository/BGC0001083/

>  <smiles>  (892) 
OC1=C2C(C(C3C(C)(CC/C=C(C)/C)O4)(C/C(C3)=C(C)/C)C4=C([H])C2=O)=CC(O)=C1

$$$$
isochloro-merochlorin B
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.5905    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    5.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    7.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    7.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    3.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -1.7865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  4 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29  2  1  0
 24  3  1  0
 18  6  1  0
 22 15  1  0
M  END
>  <Name>  (893) 
isochloro-merochlorin B

>  <URL>  (893) 
https://mibig.secondarymetabolites.org/repository/BGC0001083/

>  <smiles>  (893) 
OC1=C2C(C(C3C(C)(CC/C=C(C)/C)O4)(C/C(C3)=C(C)/C)C4=C([H])C2=O)=CC(O)=C1Cl

$$$$
dichloro-merochlorin B
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.5905    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8315    5.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6344    7.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0931    7.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    1.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761   -3.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    3.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    4.9635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    3.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.2753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914   -1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -1.7865    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
  7 15  1  0
  5 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
  5 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
  4 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30  2  1  0
 25  3  1  0
 18  6  1  0
 22 15  1  0
M  END
>  <Name>  (894) 
dichloro-merochlorin B

>  <URL>  (894) 
https://mibig.secondarymetabolites.org/repository/BGC0001083/

>  <smiles>  (894) 
OC1=C2C(C(C3C(C)(CC/C=C(C)/C)O4)(C/C(C3)=C(C)/C)C4=C(Cl)C2=O)=CC(O)=C1Cl

$$$$
merochlorin D
     RDKit          2D

 32 33  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -4.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -5.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386   -6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5272   -8.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667  -10.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572  -10.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158  -11.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8253  -10.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744  -11.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3839  -11.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5330  -12.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6444   -9.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0481   -5.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -4.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -5.3743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
  9 20  2  0
 20 21  1  0
 20 22  1  0
  6 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  2  0
  5 28  2  0
  4 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32  2  1  0
 26  3  1  0
M  END
>  <Name>  (895) 
merochlorin D

>  <URL>  (895) 
https://mibig.secondarymetabolites.org/repository/BGC0001083/

>  <smiles>  (895) 
OC1=C2C(C(C(O)(C/C(C/C=C(C)/CC/C=C(C)/C)=C(C)/C)C(Cl)(C)C2=O)=O)=CC(O)=C1

$$$$
merochlorin C
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -4.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -5.3743    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408    2.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    3.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5050    3.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674    1.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7174    3.0413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6922   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6922   -2.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1594   -2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821   -3.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674   -4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -4.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0490   -4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -6.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0679   -7.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -7.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  2  0
  5 13  2  0
  4 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 15 33  2  0
 33  2  1  0
 11  3  1  0
 29  6  1  0
M  END
>  <Name>  (896) 
merochlorin C

>  <URL>  (896) 
https://mibig.secondarymetabolites.org/repository/BGC0001083/

>  <smiles>  (896) 
OC1=C2C(C(C3(O)C(Cl)(C)C2=O)=O)=CC(OC(C)(C)C(Cl)CC/C(C)=C/C/C(C3)=C(C)/C)=C1

$$$$
Napyradiomycin A80915C
     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    1.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009    2.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  5 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  2  0
 25 35  2  0
 34  2  1  0
 12  3  1  0
 22 14  1  0
 34 26  1  0
M  END
>  <Name>  (897) 
Napyradiomycin A80915C

>  <URL>  (897) 
https://mibig.secondarymetabolites.org/repository/BGC0001079/

>  <smiles>  (897) 
O=C1C2(Cl)C(OC(C)(C)C(Cl)C2)(CC3C(C)(C)C(Cl)CCC3(O)C)C(C4=CC(O)=C(C)C(O)=C41)=O

$$$$
chaxamycin A
     RDKit          2D

 46 48  0  0  0  0  0  0  0  0999 V2000
   10.3138    2.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8329    2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3954    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -1.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    5.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    6.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    7.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    8.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    8.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    9.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    8.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6726    7.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3573    4.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843    6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    7.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    9.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912   10.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   10.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   10.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    9.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    7.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 17 23  1  0
 16 24  1  0
 15 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 35 38  1  6
 34 39  1  6
 33 40  1  6
 32 41  1  1
 31 42  1  1
 30 43  1  6
 29 44  1  6
 27 45  1  0
 11 46  1  0
 36  2  1  0
 20 10  1  0
 19 14  1  0
M  END
>  <Name>  (898) 
chaxamycin A

>  <URL>  (898) 
https://mibig.secondarymetabolites.org/repository/BGC0001287/

>  <smiles>  (898) 
C[C@H]1/C=C/C=C\C(=O)NC2=C(C(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)/C)C

$$$$
chaxamycin B
     RDKit          2D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.3108  -11.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642  -10.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880   -9.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0781   -7.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3833   -6.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2809   -4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786   -3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1104   -2.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -2.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -1.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023   -3.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -6.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3018   -7.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6117   -9.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879  -10.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062  -11.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382  -11.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382  -11.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0825  -11.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6801  -12.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424  -12.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661  -12.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9038  -12.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345  -11.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371  -10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152   -8.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1035   -6.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341   -2.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 17 22  1  0
 16 23  1  0
 15 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 34 37  1  6
 33 38  1  6
 32 39  1  6
 31 40  1  1
 30 41  1  1
 29 42  1  6
 28 43  1  6
 26 44  1  0
 11 45  1  0
 35  2  1  0
 20 10  1  0
 19 14  1  0
M  END
>  <Name>  (899) 
chaxamycin B

>  <URL>  (899) 
https://mibig.secondarymetabolites.org/repository/BGC0001287/

>  <smiles>  (899) 
C[C@H]1/C=C/C=C\C(=O)NC2=C(C(=O)C3=C(C(=C(C=C3C2=O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)/C)C

$$$$
chaxamycin C
     RDKit          2D

 47 49  0  0  0  0  0  0  0  0999 V2000
   10.3138    2.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8329    2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3954    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4678   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1206   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454   -1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -3.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -1.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    5.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    5.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    6.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722    7.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    8.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    8.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    9.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568    8.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6726    7.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    6.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4953    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3573    4.3284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8843    6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    7.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    9.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912   10.0806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320   10.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1254   10.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3130    9.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   11.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086    7.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 17 23  1  0
 16 24  1  0
 15 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 35 38  1  6
 34 39  1  6
 33 40  1  6
 32 41  1  1
 31 42  1  1
 30 43  1  6
 29 44  1  6
 44 45  1  0
 27 46  1  0
 11 47  1  0
 36  2  1  0
 20 10  1  0
 19 14  1  0
M  END
>  <Name>  (900) 
chaxamycin C

>  <URL>  (900) 
https://mibig.secondarymetabolites.org/repository/BGC0001287/

>  <smiles>  (900) 
C[C@H]1/C=C/C=C\C(=O)NC2=C(C(=O)C3=C(C(=C(C(=C3C2=O)O)C)O)C(=O)/C(=C/[C@@H]([C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)CO)/C)C

$$$$
chaxamycin D
     RDKit          2D

 49 52  0  0  0  0  0  0  0  0999 V2000
   11.6801    4.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4931    6.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980    7.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    7.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    9.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    7.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -3.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422   -3.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719    2.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1601    3.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1501    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6510   -0.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966   -2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520   -3.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707   -4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6775   -6.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825   -5.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7089   -4.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -4.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 33 36  1  1
 32 37  1  1
 31 38  1  1
 30 39  1  6
 39 40  1  0
 40 41  2  0
 40 42  1  0
 29 43  1  6
 28 44  1  1
 23 45  1  1
 22 46  1  6
 19 47  1  0
 18 48  1  0
 11 49  1  0
 34  2  1  0
 16 10  1  0
 21 14  1  0
 24 20  1  0
M  END
>  <Name>  (901) 
chaxamycin D

>  <URL>  (901) 
https://mibig.secondarymetabolites.org/repository/BGC0001287/

>  <smiles>  (901) 
C[C@H]1/C=C/C=C\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3[C@@H]([C@@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)O)C)O)C)O)C

$$$$
apramycin
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 16 19  1  1
 15 20  1  6
 13 21  1  6
  8 22  1  6
  6 23  1  0
 23 24  1  0
 24 25  1  6
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  6
 32 33  1  0
 29 34  1  1
 28 35  1  6
 27 36  1  1
  4 37  1  1
 24  3  1  0
  5 10  1  1
 17 12  1  0
 31 26  1  0
M  END
>  <Name>  (902) 
apramycin

>  <URL>  (902) 
https://mibig.secondarymetabolites.org/repository/BGC0000692/

>  <smiles>  (902) 
CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H](C(O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O

$$$$
jadomycin
     RDKit          2D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.6677   -4.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -5.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -4.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031   -3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -7.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7135   -5.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7418   -4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  2  0
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 15 16  2  0
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 36 37  1  0
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  9 41  1  6
  5 42  1  6
 10  5  1  0
 18  9  1  0
 25 11  1  0
 18 13  1  0
 30 23  1  0
 37 32  1  0
M  END
>  <Name>  (903) 
jadomycin

>  <URL>  (903) 
https://mibig.secondarymetabolites.org/repository/BGC0000234/

>  <smiles>  (903) 
CC[C@H](C)[C@]1(C(=O)O[C@@]2(N1C3=C(C4=C(C=C(C=C42)C)O)C(=O)C5=C(C3=O)C(=CC=C5)O[C@H]6C[C@H]([C@H]([C@@H](O6)C)O)O)C)C

$$$$
tubulysin
     RDKit          2D

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  2  3  1  0
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  9 10  1  0
 10 11  1  0
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  8 17  1  0
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 33 34  1  0
 34 35  2  0
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 28 37  1  0
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 24 20  1  0
 35 30  1  0
 58 53  1  0
M  END
>  <Name>  (904) 
tubulysin

>  <URL>  (904) 
https://mibig.secondarymetabolites.org/repository/BGC0001053/

>  <smiles>  (904) 
CC[C@H](C)[C@@H](C(=O)N(COC(=O)CC(C)C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C

$$$$
nostopeptolide A
     RDKit          2D

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   -7.7057   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2113   -2.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  8 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  6
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 51 56  1  6
 45 57  1  6
 57 58  1  0
 58 59  1  0
 58 60  1  0
 38 61  1  6
 61 62  1  0
 62 63  1  0
 62 64  1  0
 30 65  1  6
 65 66  1  0
 66 67  2  0
 66 68  1  0
 26 69  1  6
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 73 76  1  0
 54 14  1  0
 23 19  1  0
 53 49  1  0
 75 70  1  0
M  END
>  <Name>  (905) 
nostopeptolide A

>  <URL>  (905) 
https://mibig.secondarymetabolites.org/repository/BGC0001028/

>  <smiles>  (905) 
CCCC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](CN3C1=O)C)CC(C)C)CC(C)C)CC(=O)N)CC4=CC=C(C=C4)O

$$$$
1-heptadecene
     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
M  END
>  <Name>  (906) 
1-heptadecene

>  <URL>  (906) 
https://mibig.secondarymetabolites.org/repository/BGC0001164/

>  <smiles>  (906) 
CCCCCCCCCCCCCCCC=C

$$$$
lysolipin
     RDKit          2D

 42 48  0  0  0  0  0  0  0  0999 V2000
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 28 31  1  0
 27 32  1  0
 32 33  1  0
 16 34  1  0
 34 35  1  0
 35 36  1  0
 13 37  1  6
 37 38  1  0
  9 39  1  0
  4 40  1  6
  3 41  1  6
 41 42  1  0
  7  2  1  0
 12  5  1  0
 20 10  1  0
 14 36  1  6
 20 15  1  0
 26 17  1  0
 30 24  1  0
M  END
>  <Name>  (907) 
lysolipin

>  <URL>  (907) 
https://mibig.secondarymetabolites.org/repository/BGC0000242/

>  <smiles>  (907) 
CN1[C@@H]([C@@H](C2=C(C1=O)C(=C3C(=C2)[C@@H]([C@H]4C5=C(C6=C(C(=C53)O)C(=O)C7=C(O6)C(=C(C=C7)Cl)OC)OCO4)OC)O)O)OC

$$$$
granaticin
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
  -10.6878    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2527    4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0325    5.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3482    3.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3404    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6562    2.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5347    3.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296    2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9177    4.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    6.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268    0.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -0.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4431    5.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7206    6.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 25 29  1  0
 16 30  1  0
  4 31  1  6
  3 32  1  6
  7  2  1  0
  9  3  1  0
 14  8  1  0
 27 12  1  0
 26 17  1  0
 18 23  1  1
M  END
>  <Name>  (908) 
granaticin

>  <URL>  (908) 
https://mibig.secondarymetabolites.org/repository/BGC0000228/

>  <smiles>  (908) 
C[C@@H]1[C@@]2([C@@H](C[C@H](O1)C3=C2C(=O)C4=C(C3=O)C(=C5[C@H]6[C@H](CC(=O)O6)OC(C5=C4O)C)O)O)O

$$$$
tomaymycin
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674    1.3515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8141    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6590   -1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0082   -2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5124   -2.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8532   -3.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2024   -5.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1548   -1.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9708    4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 10 20  1  0
  6 21  1  0
 21 22  1  0
  3 17  1  0
 16  5  1  0
 13  8  1  0
M  END
>  <Name>  (909) 
tomaymycin

>  <URL>  (909) 
https://mibig.secondarymetabolites.org/repository/BGC0000448/

>  <smiles>  (909) 
C/C=C/1\CC2C(NC3=CC(=C(C=C3C(=O)N2C1)OC)O)OC

$$$$
griseoviridin
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.0462   -3.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8327   -2.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7483    0.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8327    3.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7720    4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355    4.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    5.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    6.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4725    4.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359    4.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753    3.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4725   -4.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -3.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7122   -5.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -6.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627   -7.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 12 19  1  6
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 27 28  1  0
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 29 30  1  1
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 31 32  1  0
 32 33  2  0
 18 14  1  0
 25 16  1  0
 32 23  1  0
M  END
>  <Name>  (910) 
griseoviridin

>  <URL>  (910) 
https://mibig.secondarymetabolites.org/repository/BGC0000459/

>  <smiles>  (910) 
O=C(NC/C=C/C=C/[C@@H](O)C[C@H](CC1=NC2=CO1)O)/C(SC[C@H]3NC2=O)=C/C[C@@H](C)OC3=O

$$$$
viridogrisein
     RDKit          2D

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 35 62  2  0
 20 63  2  0
 13  3  1  0
 58  8  1  0
 30 24  1  0
 42 37  1  0
M  END
>  <Name>  (911) 
viridogrisein

>  <URL>  (911) 
https://mibig.secondarymetabolites.org/repository/BGC0000459/

>  <smiles>  (911) 
O=C(N1[C@@H](C(N(C)C2)=O)C[C@@H](O)C1)[C@@H](CC(C)C)NC([C@@H](NC(C3=C(O)C=CC=N3)=O)[C@@H](C)OC([C@@](C4=CC=CC=C4)([H])N(C)C([C@@H](C)NC([C@H]([C@@H](C)C(C)C)N(C)C2=O)=O)=O)=O)=O

$$$$
phomopsin A
     RDKit          2D

 55 57  0  0  0  0  0  0  0  0999 V2000
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 23 19  1  0
 43 26  1  0
 34 29  2  0
M  END
>  <Name>  (912) 
phomopsin A

>  <URL>  (912) 
https://mibig.secondarymetabolites.org/repository/BGC0001398/

>  <smiles>  (912) 
CC/C(=C(\C(=O)N/C(=C/C(=O)O)/C(=O)O)/NC(=O)[C@@H]1C=CCN1C(=O)[C@@H]2[C@@](OC3=C(C(=CC(=C3)[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2)C(=C)C)NC)O)Cl)O)(C)CC)/C

$$$$
phomopsin B
     RDKit          2D

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    8.5250   -5.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0233   -5.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387   -4.4779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8978   -8.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7096   -7.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5841   -9.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792  -10.7843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929   -9.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -8.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946   -9.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6554  -10.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472  -10.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747   -8.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9697   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2001   -2.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -4.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -5.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -6.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9154   -7.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993   -6.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -6.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189   -7.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2926   -6.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3308   -0.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500    1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6127    1.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587   -5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -4.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7213   -5.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520  -13.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 19 17  1  6
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 26 24  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  6
 44 45  2  0
 44 46  1  0
 36 47  1  1
 47 48  1  0
 35 49  1  1
 30 50  1  0
 27 51  1  1
 27 52  1  0
 52 53  1  0
  3 54  1  0
 23 19  1  0
 43 26  1  0
 34 29  2  0
M  END
>  <Name>  (913) 
phomopsin B

>  <URL>  (913) 
https://mibig.secondarymetabolites.org/repository/BGC0001398/

>  <smiles>  (913) 
CC/C(=C(\C(=O)N/C(=C/C(=O)O)/C(=O)O)/NC(=O)[C@@H]1C=CCN1C(=O)[C@@H]2[C@@](OC3=C(C=CC(=C3)[C@@H]([C@@H](C(=O)N[C@H](C(=O)N2)C(=C)C)NC)O)O)(C)CC)/C

$$$$
phomopsin E
     RDKit          2D

 56 58  0  0  0  0  0  0  0  0999 V2000
    7.7009   13.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890   12.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   10.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0736   10.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7635    9.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499    8.3503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6380    7.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1397    7.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    5.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8068    5.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474    4.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137    3.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    4.4160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    5.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707    1.9208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678    0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242    0.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5678   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8707   -2.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -3.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682   -4.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -3.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    2.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    2.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1525    4.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443    4.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664   -4.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864   -5.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -5.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0242   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416   -2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633   -0.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653    9.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    8.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789   11.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0807   11.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    9.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7705    9.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414    8.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0842   11.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   12.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   13.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960   12.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  6
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 14  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 29 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 37 39  1  0
 24 40  1  1
 40 41  1  0
 40 42  1  0
 20 43  1  6
 43 44  1  0
 43 45  2  0
  5 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 49 54  1  0
 54 55  1  0
 54 56  2  0
 13  9  1  0
 31 16  1  0
 39 27  2  0
M  END
>  <Name>  (914) 
phomopsin E

>  <URL>  (914) 
https://mibig.secondarymetabolites.org/repository/BGC0001398/

>  <smiles>  (914) 
CC\C(C)=C(\NC(=O)[C@@H]1C=CCN1C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@H]([C@@H](O)C2=CC(O[C@]1(C)CC)=C(O)C(Cl)=C2)N(C)C)C(C)=C)C(=O)N\C(=C\C(O)=O)C(O)=O

$$$$
lovastatin
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  5  7  1  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  6
 14 19  1  6
 19 20  1  0
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  1
 10 29  1  1
 13  8  1  0
 17 12  1  0
 27 21  1  0
M  END
>  <Name>  (915) 
lovastatin

>  <URL>  (915) 
https://mibig.secondarymetabolites.org/repository/BGC0000089/

>  <smiles>  (915) 
CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C

$$$$
hygromycin A
     RDKit          2D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.5271    8.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    7.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    7.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    9.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    9.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1187   10.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   11.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   11.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655   10.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   13.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011   14.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339   14.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839   15.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   16.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579   15.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2491   18.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5079   15.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1238   12.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453   11.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  1
 16 17  2  0
 16 18  1  0
 13 19  1  6
 12 20  1  1
  6 21  1  0
  2 22  1  0
 22 23  2  0
 22 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 29 32  1  6
 32 33  1  0
 33 34  1  0
 27 35  1  6
 26 36  1  1
  9  4  1  0
 15 11  1  0
 30 25  1  0
 28 34  1  6
M  END
>  <Name>  (916) 
hygromycin A

>  <URL>  (916) 
https://mibig.secondarymetabolites.org/repository/BGC0000698/

>  <smiles>  (916) 
C/C(=C\C1=CC(=C(C=C1)O[C@H]2[C@H]([C@@H]([C@H](O2)C(=O)C)O)O)O)/C(=O)N[C@@H]3[C@@H]([C@H]([C@@H]4[C@H]([C@@H]3O)OCO4)O)O

$$$$
patellamide A
     RDKit          2D

 51 55  0  0  0  0  0  0  0  0999 V2000
   -2.9288    3.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    3.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    5.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -3.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -5.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -5.4723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316   -5.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681   -6.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -6.7031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175   -4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675   -6.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075   -3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206   -2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905    0.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9213    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9213   -0.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1348    2.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206    3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2197    3.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075    4.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445    6.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4208    7.2504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    6.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    4.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675    6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0675    6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175    7.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2197   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2197   -4.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5187   -2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8178   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -6.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -6.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -7.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 23 22  1  6
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  1
 26 30  1  6
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 36 39  1  0
 39 40  2  0
 39 41  1  0
 33 42  1  1
 42 43  1  0
 42 44  1  0
 23 45  1  0
 45 46  1  6
 45 47  1  0
 47 48  1  0
 14 49  1  1
 49 50  1  0
 49 51  1  0
  5 41  1  6
 10  6  1  0
 19 15  1  0
 28 24  1  0
 38 34  1  0
M  END
>  <Name>  (917) 
patellamide A

>  <URL>  (917) 
https://mibig.secondarymetabolites.org/repository/BGC0000475/

>  <smiles>  (917) 
CC[C@H](C)[C@H]1C2=N[C@@H](CO2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N[C@@H](C5=NC(=CS5)C(=O)N1)C(C)C)[C@@H](C)CC)C(C)C

$$$$
patellamide C
     RDKit          2D

 53 58  0  0  0  0  0  0  0  0999 V2000
    9.5675    9.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175    7.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675    6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0675    6.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445    6.0196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    5.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    7.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4208    7.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    8.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    5.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    6.5488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    4.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683   -2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -3.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -5.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -5.4723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4316   -5.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681   -6.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -6.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8498   -7.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8175   -4.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675   -6.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075   -3.7894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206   -2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6905    0.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4947    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9213    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9213   -0.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9206    3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2197    3.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075    4.3367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2197   -3.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215   -6.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -6.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -7.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    3.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    5.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    6.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    7.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    8.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    7.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    6.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
  8 12  1  6
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  1
 27 31  1  6
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 37 40  1  0
 40 41  2  0
 40 42  1  0
 34 43  1  1
 24 44  1  6
 44 45  1  0
 44 46  1  0
 15 47  1  1
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
  5 42  1  6
 10  6  1  0
 20 16  1  0
 29 25  1  0
 39 35  1  0
 53 48  1  0
M  END
>  <Name>  (918) 
patellamide C

>  <URL>  (918) 
https://mibig.secondarymetabolites.org/repository/BGC0000475/

>  <smiles>  (918) 
CC[C@H](C)[C@H]1C2=N[C@@H]([C@H](O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N[C@@H](C5=NC(=CS5)C(=O)N1)C)C(C)C)CC6=CC=CC=C6

$$$$
Amphotericin B
     RDKit          2D

 65 67  0  0  0  0  0  0  0  0999 V2000
   -9.4958  -16.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7458  -15.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864  -16.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375  -16.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432  -16.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489  -16.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -16.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405  -15.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882  -14.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488  -13.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092  -12.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431  -11.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -9.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -6.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -5.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -3.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7458   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9746   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0352   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8956   -3.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5295   -5.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9177   -6.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0485   -8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9177   -9.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3949   -9.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5295  -11.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8956  -12.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0352  -13.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9746  -14.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9387  -15.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1843  -14.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1946  -13.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3949   -6.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1946   -3.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4958    0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    2.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -3.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -3.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -5.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -6.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2054   -5.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2054   -3.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -3.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044   -3.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044   -6.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -7.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -6.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 40 43  1  1
 39 44  1  6
 34 45  1  6
 32 46  1  6
 29 47  1  1
 28 48  1  6
 26 49  1  6
 23 50  1  1
 21 51  1  6
 20 52  1  1
 52 53  2  0
 52 54  1  0
 17 55  1  1
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 59 63  1  0
 58 64  1  0
 57 65  1  0
 41  2  1  0
 24 19  1  0
 61 56  1  0
M  END
>  <Name>  (919) 
Amphotericin B

>  <URL>  (919) 
https://mibig.secondarymetabolites.org/repository/BGC0000016/

>  <smiles>  (919) 
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

$$$$
cichorine
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
  3 14  1  0
  7  2  1  0
 12  5  1  0
M  END
>  <Name>  (920) 
cichorine

>  <URL>  (920) 
https://mibig.secondarymetabolites.org/repository/BGC0000037/

>  <smiles>  (920) 
CC1=C(C=C2C(=C1OC)CNC2=O)O

$$$$
congocidine
     RDKit          2D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -5.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -7.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -7.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -6.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -9.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578  -10.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -9.3469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766  -10.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438  -11.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0074  -12.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037  -13.6267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746  -12.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578   -8.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890    3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    3.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458    5.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    7.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7296    5.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 12 23  1  0
  4 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  3
 29 30  1  0
 29 31  1  0
  6  2  1  0
 14 10  1  0
M  END
>  <Name>  (921) 
congocidine

>  <URL>  (921) 
https://mibig.secondarymetabolites.org/repository/BGC0000327/

>  <smiles>  (921) 
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCC(=N)N)C)NC(=O)CN=C(N)N

$$$$
planosporicin
     RDKit          2D

150158  0  0  0  0  0  0  0  0999 V2000
   21.4053   25.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1542   23.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5557   23.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6458   22.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2586   20.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3009   19.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7662   17.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7358   16.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3667   16.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8673   16.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162   14.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2100   14.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9611   14.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7850   13.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3070   12.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8057   12.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6087   11.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9129    9.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4142    9.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6113   11.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6040   15.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0364   16.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   21.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8690   22.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2325   22.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7288   24.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6548   23.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3208   25.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8874   25.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5534   26.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1200   27.3759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7860   28.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3526   29.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2532   28.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0186   30.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5852   31.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1181   31.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7841   33.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8855   29.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6529   27.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3189   29.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7880   24.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2857   22.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2554   21.8644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7206   20.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7629   18.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3005   18.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2801   19.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8178   19.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436   20.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9239   21.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381   21.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0267   21.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0129   20.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6290   18.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9630   17.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9383   16.1489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   16.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1958   22.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1752   23.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984   23.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5792   22.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2832   21.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7921   17.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1845   17.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0724   16.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8235   15.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3315   15.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1253   14.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7354   13.5431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291   12.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7127   11.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5064    9.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1025   11.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (922) 
planosporicin

>  <URL>  (922) 
https://mibig.secondarymetabolites.org/repository/BGC0000544/

>  <smiles>  (922) 
O=C(N[C@H](C(NC(C(N[C@H]1CC2=CNC3=C2C=CC=C3)=O)=C)=O)C(C)C)[C@H](NC(/C(NC(C(N)C(C)CC)=O)=C/C)=O)CSC[C@@H](C(N[C@@H](C(N4[C@H](C(NCC(N5)=O)=O)CCC4)=O)[C@H](C)SC[C@H]5C(N[C@H]([C@H](O)C)C(N[C@@H](C(NC(CCC(O)=O)C(NCC(NCC(NCC(N6)=O)=O)=O)=O)=O)CSC[C@@H](C(N[C@@H](CSC7)C(N[C@@H]8CC9=CNC=N9)=O)=O)NC(CNC([C@H]6CSC[C@@H](C(N[C@@H]7C(O)=O)=O)NC8=O)=O)=O)=O)=O)=O)NC1=O

$$$$
Myxochromide D
     RDKit          2D

 53 53  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
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  4  5  1  1
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 28 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  6
 52  1  1  0
M  END
>  <Name>  (923) 
Myxochromide D

>  <URL>  (923) 
https://mibig.secondarymetabolites.org/repository/BGC0001419/

>  <smiles>  (923) 
C1(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)O[C@H](C)[C@H](N(C)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CC)C(=O)N[C@@H]1C

$$$$
plantazolicin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (924) 
plantazolicin

>  <URL>  (924) 
https://mibig.secondarymetabolites.org/repository/BGC0000569/

>  <smiles>  (924) 


$$$$
trunkamide
     RDKit          2D

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.7769   10.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7996    7.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    6.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    4.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    3.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    1.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453    4.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798    6.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1558    5.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8002    3.7693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679    7.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722    8.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374    8.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    9.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8752   11.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   10.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   10.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    9.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7419   11.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    8.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4324   12.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   13.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   13.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   14.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   15.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2371   16.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   11.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9861   12.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106   10.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   12.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2006   11.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7475   13.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8375   13.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2069   14.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275    0.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7640   -0.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7677   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -3.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 29 28  1  1
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  1
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  2  0
 29 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 47 50  1  0
 50 51  2  0
 20 52  1  1
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
  9 59  1  1
  5 36  1  1
 16 12  1  0
 25 21  1  0
 58 53  1  0
M  END
>  <Name>  (925) 
trunkamide

>  <URL>  (925) 
https://mibig.secondarymetabolites.org/repository/BGC0000482/

>  <smiles>  (925) 
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C3=N[C@@H](CS3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)COC(C)(C)C=C)[C@@H](C)OC(C)(C)C=C)CC4=CC=CC=C4)C

$$$$
acarbose
     RDKit          2D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 13 16  1  1
 12 17  1  1
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  6
 22 25  1  1
 21 26  1  0
 19 27  1  6
 27 28  1  0
 10 29  1  6
 29 30  1  0
  5 31  1  1
  4 32  1  6
  3 33  1  1
 34 33  1  6
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 38 41  1  1
 37 42  1  6
 36 43  1  0
 43 44  1  0
  7  2  1  0
 14  9  1  0
 23 18  1  0
 39 34  1  0
M  END
>  <Name>  (926) 
acarbose

>  <URL>  (926) 
https://mibig.secondarymetabolites.org/repository/BGC0000691/

>  <smiles>  (926) 
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O)CO

$$$$
carotenoid
     RDKit          2D

 55 61  0  0  0  0  0  0  0  0999 V2000
   -2.4200  -11.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500  -16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  6
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  1
 17 21  1  1
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  1
 25 29  1  1
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  1
 33 37  1  1
 24 38  1  1
 16 39  1  1
 39 40  1  0
 39 41  1  0
 10 42  1  0
  9 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
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 47 48  2  0
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M  END
>  <Name>  (927) 
carotenoid

>  <URL>  (927) 
https://mibig.secondarymetabolites.org/repository/BGC0000650/

>  <smiles>  (927) 
CC[C@]1(CCC2=C(C3=C(C(=C2[C@H]1O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6CC[C@@H]([C@@H](O6)C)O)O)N(C)C)O)C(=O)C7=C(C3=O)C(=CC=C7)O)O)O

$$$$
rhizocticin
     RDKit          2D

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M  END
>  <Name>  (928) 
rhizocticin

>  <URL>  (928) 
https://mibig.secondarymetabolites.org/repository/BGC0000926/

>  <smiles>  (928) 
C(CC(C(=O)NC(/C=C/CP(=O)(O)O)C(=O)O)N)CN=C(N)N

$$$$
lipopolysaccharide
     RDKit          2D

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 17326  1  1
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327328  2  0
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 21 16  1  0
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197192  1  0
213208  1  0
231226  1  0
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 55 50  1  0
 66 61  1  0
 89 84  1  0
 98 93  1  0
118113  1  0
126121  1  0
139134  1  0
M  END
>  <Name>  (929) 
lipopolysaccharide

>  <URL>  (929) 
https://mibig.secondarymetabolites.org/repository/BGC0000777/

>  <smiles>  (929) 
CCCCCCCCCCCCCCCC1[C@H](OC([C@H]([C@@H]1OC(=O)CC(CCCCCCCCCCC)O)O)CO[C@H]2[C@H](C([C@@H](C(O2)CO[C@@]3(CC([C@H](C(O3)C(CO)O)O[C@H]4[C@@H](C([C@@H](C(O4)C(CO)O)OP(=O)(O)OP(=O)(O)OCCN)O[C@@H]5[C@@H](C([C@@H](C(O5)C(CO[C@@H]6[C@@H](C([C@](CO6)(C(CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]7C(C([C@@H](C(O7)CO[C@@H]8C(C([C@H](C(O8)CO)O)O)O)O)O[C@@H]9C(C([C@H](C(O9)CO)O)O)O[C@@H]1C(C([C@@H](C(O1)CO)O[C@@H]1C(C([C@H](C(O1)CO)O)OC1[C@@H](C(C([C@@H](O1)C)O[C@@H]1C(C([C@@H](C(O1)CO)O)O[C@@H]1C(C[C@H](C(O1)C)O)O)O[C@@H]1C(C([C@H](C(O1)CO)O)O)O)O)O)O)O)O[C@@H]1[C@H](C([C@@H](C(O1)CO)O)O)NC(=O)C)O)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CP(=O)(O)O

$$$$
saframycin A
     RDKit          2D

 84 93  0  0  0  0  0  0  0  0999 V2000
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038    4.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0420    8.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 24 29  1  0
 29 30  1  0
 16 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 49 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 56 59  1  0
 55 60  1  0
 60 61  1  0
 45 62  1  0
 62 63  3  0
 41 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 67 70  1  0
 70 71  1  0
 66 72  1  0
 14 73  1  0
 73 74  3  0
 10 75  1  0
 75 76  2  0
 75 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 78 81  1  0
 81 82  1  0
 77 83  1  0
  3 84  1  0
 13  8  1  0
 57 48  1  0
 79  9  1  0
 19 12  1  0
 20 15  1  0
 26 17  1  0
 44 39  1  0
 68 40  1  0
 50 43  1  0
 51 46  1  0
M  END
>  <Name>  (930) 
saframycin A

>  <URL>  (930) 
https://mibig.secondarymetabolites.org/repository/BGC0000422/

>  <smiles>  (930) 
CCC(C(=O)NCC1C2=C(CC3N1C(C4C(C5=C(C3N4C)C(=O)C(=C(C5=O)C)OC)NC(CC)C(=O)NCC6C7=C(CC8N6C(C9CC1=C(C8N9C)C(=O)C(=C(C1=O)C)OC)C#N)C(=O)C(=C(C7=O)OC)C)C#N)C(=O)C(=C(C2=O)OC)C)N

$$$$
teicoplanin
     RDKit          2D

 85 95  0  0  0  0  0  0  0  0999 V2000
    7.0175   -3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705   -4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -3.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    2.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    3.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    4.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    5.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2219    4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  7  1  0
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 43 38  1  0
 65 45  1  0
 55 50  1  0
M  END
>  <Name>  (931) 
teicoplanin

>  <URL>  (931) 
https://mibig.secondarymetabolites.org/repository/BGC0000441/

>  <smiles>  (931) 
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)O)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)NC(C9=CC(=CC(=C9C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)O)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl

$$$$
divergolide A
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (932) 
divergolide A

>  <URL>  (932) 
https://mibig.secondarymetabolites.org/repository/BGC0001119/

>  <smiles>  (932) 


$$$$
divergolide B
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (933) 
divergolide B

>  <URL>  (933) 
https://mibig.secondarymetabolites.org/repository/BGC0001119/

>  <smiles>  (933) 


$$$$
divergolide C
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (934) 
divergolide C

>  <URL>  (934) 
https://mibig.secondarymetabolites.org/repository/BGC0001119/

>  <smiles>  (934) 


$$$$
divergolide D
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (935) 
divergolide D

>  <URL>  (935) 
https://mibig.secondarymetabolites.org/repository/BGC0001119/

>  <smiles>  (935) 


$$$$
erdasporine A
     RDKit          2D

 28 33  0  0  0  0  0  0  0  0999 V2000
    4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -6.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097   -6.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -8.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363   -7.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  1  0
  4 11  1  0
 11 12  2  0
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 14 15  1  0
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 10  2  1  0
 14  3  1  0
 28 11  1  0
 21 13  1  0
 20 15  1  0
 28 23  1  0
M  END
>  <Name>  (936) 
erdasporine A

>  <URL>  (936) 
https://mibig.secondarymetabolites.org/repository/BGC0001336/

>  <smiles>  (936) 
O=C1C2=C(C(C(OC)=O)N1)C3=C(C4=C2C5=CC=CC=C5N4)NC6=CC=CC=C63

$$$$
erdasporine B
     RDKit          2D

 27 32  0  0  0  0  0  0  0  0999 V2000
    6.0045    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -0.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
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 17 18  1  0
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  9  5  1  0
 13  6  1  0
 27 10  1  0
 20 12  1  0
 19 14  1  0
 27 22  1  0
M  END
>  <Name>  (937) 
erdasporine B

>  <URL>  (937) 
https://mibig.secondarymetabolites.org/repository/BGC0001336/

>  <smiles>  (937) 
COC(=O)C1=C2C(=CN1)C3=C(C4=C2C5=CC=CC=C5N4)NC6=CC=CC=C63

$$$$
erdasporine C
     RDKit          2D

 28 33  0  0  0  0  0  0  0  0999 V2000
    6.0045    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -0.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513   -0.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 21  5  1  0
 18  6  1  0
 15  7  1  0
 13  8  1  0
 28 16  1  0
 27 22  1  0
M  END
>  <Name>  (938) 
erdasporine C

>  <URL>  (938) 
https://mibig.secondarymetabolites.org/repository/BGC0001336/

>  <smiles>  (938) 
COC(=O)C1C2=C3C4=CC=CC=C4NC3=C5C(=C2C(=O)N1)C6=CC=CC=C6N5

$$$$
haliamide
     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  2 20  1  0
 20 21  2  0
 19 14  1  0
M  END
>  <Name>  (939) 
haliamide

>  <URL>  (939) 
https://mibig.secondarymetabolites.org/repository/BGC0001367/

>  <smiles>  (939) 
CC(C\C(C)=C\C=C\C(C)NC(=O)C1=CC=CC=C1)C=C

$$$$
pyripyropene A
     RDKit          2D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.6172   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472   -2.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 16 31  1  0
 14 32  1  0
 13 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 10 37  1  0
  7 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
  6 42  1  0
 11  6  1  0
 15 10  1  0
 30 14  1  0
 22 17  1  0
 29 24  1  0
M  END
>  <Name>  (940) 
pyripyropene A

>  <URL>  (940) 
https://mibig.secondarymetabolites.org/repository/BGC0001068/

>  <smiles>  (940) 
CC(=O)OCC1(C(CCC2(C1C=C(C3(C2C(=C4C(=CC(OC4=O)C5=CN=CC=C5)O3)O)C)OC(=O)C)C)OC(=O)C)C

$$$$
Sch47554
     RDKit          2D

 50 56  0  0  0  0  0  0  0  0999 V2000
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    9.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    8.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700    9.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   10.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814   12.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1910   12.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514   14.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400   11.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0796   10.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   12.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 23 39  1  0
 22 40  1  0
  9 41  1  0
  3 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
  7  2  1  0
 13  8  1  0
 18 10  1  0
 23 16  1  0
 28 22  1  0
 37 31  1  0
 49 43  1  0
M  END
>  <Name>  (941) 
Sch47554

>  <URL>  (941) 
https://mibig.secondarymetabolites.org/repository/BGC0000268/

>  <smiles>  (941) 
CC1C(CCC(O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC5(C4(C(=O)CC(C5)(C)OC6C=CC(=O)C(O6)C)O)O)O)OC7C=CC(=O)C(O7)C

$$$$
violacein
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (942) 
violacein

>  <URL>  (942) 
https://mibig.secondarymetabolites.org/repository/BGC0000829/

>  <smiles>  (942) 


$$$$
lividomycin
     RDKit          2D

 52 56  0  0  0  0  0  0  0  0999 V2000
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  5  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  1  0
 12 17  1  1
 10 18  1  1
  4 19  1  1
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  1
 25 26  1  0
 22 27  1  6
 28 27  1  6
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  6
 34 35  1  0
 31 36  1  6
 37 36  1  6
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  1
 43 44  1  0
 40 45  1  6
 39 46  1  1
 38 47  1  1
 30 48  1  1
 29 49  1  6
 21 50  1  6
  3 51  1  6
  2 52  1  1
  6  1  1  0
 14  9  1  0
 24 20  1  0
 33 28  1  0
 42 37  1  0
M  END
>  <Name>  (943) 
lividomycin

>  <URL>  (943) 
https://mibig.secondarymetabolites.org/repository/BGC0000708/

>  <smiles>  (943) 
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CO)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)N)O)O)N

$$$$
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M  END
>  <Name>  (944) 
Subtilin

>  <URL>  (944) 
https://mibig.secondarymetabolites.org/repository/BGC0000559/

>  <smiles>  (944) 
NC(CC1=CNC2=C1C=CC=C2)C(NC(CCCCN)C(NC(CSCC(C(NC(C5C)C(N4C(C(NC([H])C(NC(CS5)C(NC(C(C)C)C(NC(C6C)C(NC([H])C(NC(C)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C(NC(CS6)C(NC(CC7=CC=CC=C7)C(NC(CC(C)C)C(NC(CCC(N)=O)C(NC(C8C)C(NC(CC(C)C)C(NC(C9C)C(NC(CS8)C(NC(CC(N)=O)C(NC(CS9)C(NC(CCCCN)C(NC(C(CC)C)C(NC(C(NC(CCCCN)C(O)=O)=O)=C)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=CC)=O)=O)=O)=O)=O)=O)=O)=O)=O)CCC4)=O)=O)NC3=O)C(NC(CCC(O)=O)C(NC(C(NC3CC(C)C)=O)=C)=O)=O)=O)=O

$$$$
streptothricin
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  -22.8513   15.6800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3148   17.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3111   18.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7821   17.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.2456   18.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.7128   19.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -27.1763   20.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -28.6435   20.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -29.1071   22.3220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -30.5743   22.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -31.5780   21.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -31.0378   24.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.5050   24.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -32.9686   25.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.4358   26.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -34.8993   27.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -36.3665   27.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -36.8301   29.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -35.8264   30.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -38.2973   29.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -38.7608   31.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.2280   31.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -40.6916   32.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.1588   33.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -42.6223   34.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -37.7571   32.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -33.5087   23.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2419   19.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9935   11.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7267    7.7906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4783   -1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  1
  8  9  2  0
  9 10  1  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  6
 18 19  1  0
 15 20  1  6
 20 21  1  0
 21 22  2  0
 21 23  1  0
 14 24  1  1
 13 25  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 69 74  1  6
 61 75  1  1
 53 76  1  6
 45 77  1  1
 37 78  1  6
 29 79  1  1
  2 80  1  6
  7  1  1  0
  3 10  1  6
 17 12  1  0
M  END
>  <Name>  (945) 
streptothricin

>  <URL>  (945) 
https://mibig.secondarymetabolites.org/repository/BGC0000432/

>  <smiles>  (945) 
C1[C@H]([C@@H]2[C@@H](C(=O)N1)N=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCCN)N)N)N)N)N)N)O

$$$$
corallopyronin
     RDKit          2D

 38 38  0  0  0  0  0  0  0  0999 V2000
   17.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 16 36  1  0
 11 37  1  0
  8 38  1  0
 17 23  1  0
M  END
>  <Name>  (946) 
corallopyronin

>  <URL>  (946) 
https://mibig.secondarymetabolites.org/repository/BGC0001091/

>  <smiles>  (946) 
C/C=C/C/C=C(\C)/C(CC/C(=C/C=C(\C)/C(=C\1/C(=O)C=C(OC1=O)[C@H](C)CC/C=C/NC(=O)OC)/O)/C)O

$$$$
copalyl diphosphate
     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -4.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -7.9952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.2990   -5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010   -4.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 10 13  1  0
  2 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 22 29  1  1
 22 16  1  0
 26 21  1  0
M  END
>  <Name>  (947) 
copalyl diphosphate

>  <URL>  (947) 
https://mibig.secondarymetabolites.org/repository/BGC0000688/

>  <smiles>  (947) 
C/C(=C\COP(=O)(O)OP(=O)(O)O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C

$$$$
phormidolide
     RDKit          2D

 72 73  0  0  0  0  0  0  0  0999 V2000
   20.9363    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6244    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1978    3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8860    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4594    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1475   -0.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7209   -0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4091   -2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9825   -2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6706   -4.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2440   -4.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9322   -6.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5056   -6.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1937   -8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7671   -8.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4553   -9.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700  -10.9640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287  -10.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168  -11.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902  -12.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755  -11.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489  -11.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371  -13.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342  -10.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -9.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -8.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432   -6.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -7.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   -6.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -5.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -4.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2413   -1.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035   -0.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6217    0.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9007   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1409    1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820    3.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4540    4.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3525    5.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    5.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    5.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842    5.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660    4.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    4.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    2.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962    7.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5406    3.3586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5915   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -4.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952   -8.8033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076  -11.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874   -9.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8315  -12.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5197  -14.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931  -14.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6344  -15.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3225  -16.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8959  -17.2964    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.0610  -14.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757  -15.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  1
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 50 55  1  0
 46 56  1  6
 41 57  1  0
 35 58  1  6
 34 59  1  6
 32 60  1  0
 30 61  1  6
 26 62  1  6
 24 63  1  6
 21 64  1  1
 19 65  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 68 69  2  0
 69 70  1  0
 68 71  1  0
 71 72  1  0
 39 35  1  0
 36 54  1  1
M  END
>  <Name>  (948) 
phormidolide

>  <URL>  (948) 
https://mibig.secondarymetabolites.org/repository/BGC0001350/

>  <smiles>  (948) 
CCCCCCCCCCCCCCCC(=O)O[C@H](C[C@@H]([C@H](C)[C@@H](C[C@@H](C(C)(C)[C@@H](C/C(=C/[C@H]([C@@]1([C@H]2C[C@@H](O1)C/C(=C\C(=C)C[C@@H](C/C=C\C(=C/C(=O)O2)\C)O)/C)C)O)/C)O)O)O)O)CC(=C)/C(=C\Br)/OC

$$$$
pyralomicin 1a
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.3764    3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025   -4.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -3.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -5.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8864   -4.2767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7296   -5.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2000   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3568    0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    7.6226    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
 13 14  2  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 20 23  1  1
 19 24  1  6
 24 25  1  0
 18 26  1  0
 26 27  1  0
 14 28  1  0
  5 29  1  0
  4 30  1  0
  7  2  1  0
 11  6  1  0
 15  9  1  0
 21 16  1  0
M  END
>  <Name>  (949) 
pyralomicin 1a

>  <URL>  (949) 
https://mibig.secondarymetabolites.org/repository/BGC0001038/

>  <smiles>  (949) 
CC1=CC(=C(C2=C1OC3=C(C2=O)C=C(N3[C@@H]4C=C([C@H]([C@@H]([C@H]4O)O)OC)CO)Cl)O)Cl

$$$$
Bicyclomycin
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -2.9108    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5089    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8079    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465   -2.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3858    1.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    0.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    0.5740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -2.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
 10 19  1  6
  5 20  1  1
  2 21  1  0
 15  6  1  0
  6 18  1  6
M  END
>  <Name>  (950) 
Bicyclomycin

>  <URL>  (950) 
https://mibig.secondarymetabolites.org/repository/BGC0001468/

>  <smiles>  (950) 
C[C@](CO)([C@@H]([C@]12C(=O)N[C@](C(=C)CCO1)(C(=O)N2)O)O)O

$$$$
kedarcidin
     RDKit          2D

 73 81  0  0  0  0  0  0  0  0999 V2000
  -12.0589   -1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9577   -0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2891    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1879    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7553    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4238    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5251   -0.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9912   -0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8900    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6888    2.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9750    3.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7100    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1125    5.6456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9295    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7390    7.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992    7.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    7.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4572    6.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5613    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332    5.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    6.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    4.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8531    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6023    3.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744   -2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3972   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9578    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    1.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1508    1.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2031    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9310    3.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066    2.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834    4.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5275    3.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6362    1.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143   -0.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7349    8.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3088    9.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2767    9.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3925   10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0821   11.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1979   12.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8875   14.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4614   14.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3456   13.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6560   12.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5403   11.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9195   14.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8038   13.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1510   16.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7249   16.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0032   15.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6929   16.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8086   17.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2668   17.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5871    7.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5193    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7218    1.6546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0532    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8230    0.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  3  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  3  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 38 44  1  0
 38 45  1  0
 33 46  1  0
 18 47  1  0
 14 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 58 61  1  0
 61 62  1  0
 57 63  1  0
 63 64  1  0
 56 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 52 69  1  0
  4 70  1  0
  3 71  1  0
 71 72  1  0
 71 73  1  0
  7  2  1  0
  9 28  1  0
 21 16  1  0
 34 23  1  0
 33 25  1  0
 46 32  1  0
 41 36  1  0
 60 51  1  0
 59 54  1  0
M  END
>  <Name>  (951) 
kedarcidin

>  <URL>  (951) 
https://mibig.secondarymetabolites.org/repository/BGC0000081/

>  <smiles>  (951) 
CC1C(C(CC(O1)OC\2COC(=O)C(CC3=NC(=C(C=C3)OC4C=C5C#C/C2=C\C#CC6C5(C4OC7CC(C(C(O7)C)O)(C)O)O6)Cl)NC(=O)C8=C(C=C9C=C(C(=C(C9=C8)OC)OC)OC(C)C)O)O)N(C)C

$$$$
pactamycin
     RDKit          2D

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -7.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -8.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -8.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -7.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -7.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -5.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203  -10.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068  -10.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795  -10.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -8.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -9.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675  -10.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -9.8961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -8.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138  -10.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -7.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -8.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1189   -8.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905  -11.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987  -11.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171  -10.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886  -12.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968  -12.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703  -13.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -5.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 16 20  1  0
 20 21  1  1
 20 22  1  0
 16 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 15 29  1  1
 14 30  1  6
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 13 40  1  1
  7  2  1  0
 17 13  1  0
 36 31  1  0
M  END
>  <Name>  (952) 
pactamycin

>  <URL>  (952) 
https://mibig.secondarymetabolites.org/repository/BGC0000119/

>  <smiles>  (952) 
CC1=C(C(=CC=C1)O)C(=O)OC[C@]2([C@H]([C@@H]([C@]([C@@]2(C)O)([C@H](C)O)NC(=O)N(C)C)N)NC3=CC=CC(=C3)C(=O)C)O

$$$$
7-deoxypactamycin
     RDKit          2D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.9068  -10.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203  -10.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -8.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4963   -8.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -7.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203   -7.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875   -7.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -5.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -5.6135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -7.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -6.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4739   -4.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -3.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5758   -3.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575   -4.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -5.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9493   -4.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8309   -5.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5594   -3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1138  -10.2793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -8.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -9.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635  -11.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7135   -9.8961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4635   -8.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 21  1  0
  6 22  1  1
  5 23  1  6
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
  4 33  1  1
  3 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
  7  3  1  0
 19 14  1  0
 29 24  1  0
M  END
>  <Name>  (953) 
7-deoxypactamycin

>  <URL>  (953) 
https://mibig.secondarymetabolites.org/repository/BGC0000119/

>  <smiles>  (953) 
CC[C@@]1([C@H]([C@@H]([C@@]([C@]1(C)O)(COC(=O)C2=C(C=CC=C2O)C)O)NC3=CC=CC(=C3)C(=O)C)N)NC(=O)N(C)C

$$$$
capsular polysaccharide
     RDKit          2D

 90 96  0  0  0  0  0  0  0  0999 V2000
    0.9514   -6.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400   -3.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -4.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -2.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5058   -3.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772   -4.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388    1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941    2.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    4.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    4.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472    2.8925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263    5.8470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658    7.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562    7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    9.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   10.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148    8.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244    7.7753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2034   10.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6130   10.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8735    8.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7620   11.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   11.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   12.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   13.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   14.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   15.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1934   16.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   16.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   14.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   17.1516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   16.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106   17.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7202   17.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9806   15.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8316   14.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   15.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730   14.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5334   12.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9430   12.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2034   10.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544    9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   10.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3844   11.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    9.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    9.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6646    8.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6952   10.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2010   13.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2702   13.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3902   15.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5392   16.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2788   17.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4278   18.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8374   17.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (954) 
capsular polysaccharide

>  <URL>  (954) 
https://mibig.secondarymetabolites.org/repository/BGC0000740/

>  <smiles>  (954) 
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)O)O)CO)CO)O)O

$$$$
alternariol
     RDKit          2D

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 16  6  1  0
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M  END
>  <Name>  (955) 
alternariol

>  <URL>  (955) 
https://mibig.secondarymetabolites.org/repository/BGC0000013/

>  <smiles>  (955) 
CC1=CC(=CC2=C1C3=CC(=CC(=C3C(=O)O2)O)O)O

$$$$
BE-43547A1
     RDKit          2D

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M  END
>  <Name>  (956) 
BE-43547A1

>  <URL>  (956) 
https://mibig.secondarymetabolites.org/repository/BGC0001331/

>  <smiles>  (956) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCC(C)C)[C@@H]1C)=O)=O)=C

$$$$
BE-43547A2
     RDKit          2D

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M  END
>  <Name>  (957) 
BE-43547A2

>  <URL>  (957) 
https://mibig.secondarymetabolites.org/repository/BGC0001331/

>  <smiles>  (957) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCCCC)[C@@H]1C)=O)=O)=C

$$$$
BE-43547B1
     RDKit          2D

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 13 41  2  0
 37  9  1  0
M  END
>  <Name>  (958) 
BE-43547B1

>  <URL>  (958) 
https://mibig.secondarymetabolites.org/repository/BGC0001331/

>  <smiles>  (958) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCC(C)CC)[C@@H]1C)=O)=O)=C

$$$$
BE-43547B2
     RDKit          2D

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 37  9  1  0
M  END
>  <Name>  (959) 
BE-43547B2

>  <URL>  (959) 
https://mibig.secondarymetabolites.org/repository/BGC0001331/

>  <smiles>  (959) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCCC(C)C)[C@@H]1C)=O)=O)=C

$$$$
BE-43547B3
     RDKit          2D

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M  END
>  <Name>  (960) 
BE-43547B3

>  <URL>  (960) 
https://mibig.secondarymetabolites.org/repository/BGC0001331/

>  <smiles>  (960) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCCCCC)[C@@H]1C)=O)=O)=C

$$$$
BE-43547C1
     RDKit          2D

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 38  9  1  0
M  END
>  <Name>  (961) 
BE-43547C1

>  <URL>  (961) 
https://mibig.secondarymetabolites.org/repository/BGC0001331/

>  <smiles>  (961) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCCCCCC)[C@@H]1C)=O)=O)=C

$$$$
BE-43547C2
     RDKit          2D

 42 42  0  0  0  0  0  0  0  0999 V2000
    5.5816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    2.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    5.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    5.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    5.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    4.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -1.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -3.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456    2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3425    3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9393    3.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2608    2.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5361    3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8577    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1330    3.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4545    2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7298    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0513    2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3267    3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6482    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2805    4.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -5.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  6  9  1  0
  9 10  2  0
  5 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 22 38  1  0
 38 39  1  6
 20 40  2  0
 16 41  2  0
 13 42  2  0
 38  9  1  0
M  END
>  <Name>  (962) 
BE-43547C2

>  <URL>  (962) 
https://mibig.secondarymetabolites.org/repository/BGC0001331/

>  <smiles>  (962) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCCCC(C)C)[C@@H]1C)=O)=O)=C

$$$$
elsinochrome A
     RDKit          2D

 40 45  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 22 28  1  0
 28 29  1  0
 21 30  1  0
 16 31  1  0
 31 32  1  0
 13 33  1  0
 33 34  1  0
  8 35  1  0
  7 36  1  0
 36 37  1  0
  5 38  1  6
 38 39  2  0
 38 40  1  0
 23  4  1  0
 26  6  1  0
 27  9  1  0
 27 14  1  0
 25 15  1  0
 25 20  1  0
M  END
>  <Name>  (963) 
elsinochrome A

>  <URL>  (963) 
https://mibig.secondarymetabolites.org/repository/BGC0001259/

>  <smiles>  (963) 
CC(=O)[C@@H]1[C@H](C2=C(C(=C3C(=O)C=C(C4=C5C(=CC(=O)C6=C(C(=C1C(=C56)C2=C43)OC)O)OC)OC)O)OC)C(=O)C

$$$$
rebeccamycin
     RDKit          2D

 39 45  0  0  0  0  0  0  0  0999 V2000
   -8.0346   -3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9199   -4.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -9.2513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9843   -0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  7 10  1  6
  6 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
  4 38  1  1
 38 39  1  0
  8  3  1  0
 32 11  1  0
 17 12  2  0
 32 19  1  0
 36 20  1  0
 31 22  1  0
 28 23  1  0
M  END
>  <Name>  (964) 
rebeccamycin

>  <URL>  (964) 
https://mibig.secondarymetabolites.org/repository/BGC0000822/

>  <smiles>  (964) 
CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)N2C3=C(C=CC=C3Cl)C4=C5C(=C6C7=C(C(=CC=C7)Cl)NC6=C42)C(=O)NC5=O)CO

$$$$
salinosporamide A
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.9423    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -3.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -2.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -3.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -6.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -5.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -1.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    2.1789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  1
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 11 18  1  0
  3 19  1  6
 19 20  1  0
 20 21  1  0
  7  2  1  0
 10  2  1  0
 17 12  1  0
M  END
>  <Name>  (965) 
salinosporamide A

>  <URL>  (965) 
https://mibig.secondarymetabolites.org/repository/BGC0000145/

>  <smiles>  (965) 
C[C@]12[C@H](C(=O)N[C@]1(C(=O)O2)C([C@H]3CCCC=C3)O)CCCl

$$$$
citrulline
     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  1
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
M  END
>  <Name>  (966) 
citrulline

>  <URL>  (966) 
https://mibig.secondarymetabolites.org/repository/BGC0000895/

>  <smiles>  (966) 
C(C[C@@H](C(=O)O)N)CNC(=O)N

$$$$
teichomycin
     RDKit          2D

132145  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (967) 
teichomycin

>  <URL>  (967) 
https://mibig.secondarymetabolites.org/repository/BGC0001395/

>  <smiles>  (967) 
CCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@H](C7=CC(=CC(=C7C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]9C1=CC(=CC(=C1)O)OC1=C(C=CC(=C1)[C@H](C(=O)N[C@H](CC1=CC(=C(O3)C=C1)Cl)C(=O)N9)N)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O

$$$$
thienodolin
     RDKit          2D

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    1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277   -2.9184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878   -5.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061   -6.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796   -5.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
  6  1  1  0
 10  3  1  0
 13  9  1  0
M  END
>  <Name>  (968) 
thienodolin

>  <URL>  (968) 
https://mibig.secondarymetabolites.org/repository/BGC0001374/

>  <smiles>  (968) 
C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N

$$$$
mycosubtilin
     RDKit          2D

 85 87  0  0  0  0  0  0  0  0999 V2000
   15.5189   20.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5576   19.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0742   18.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5520   17.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1128   16.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350   17.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6737   16.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1958   16.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2345   15.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566   15.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7953   14.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3175   14.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   13.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   13.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   12.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   11.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   10.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   10.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1865    8.6561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    7.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196    5.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    5.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5925    4.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599   -0.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127    0.8169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170    1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302    1.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7055    3.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4748    4.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9384    5.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1495    5.8719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0728    7.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8715    8.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444   10.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3517   11.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5181   11.6053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339   12.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462   13.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7665   14.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196   13.8748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   14.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   13.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   13.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   15.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   16.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894   15.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   17.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3425   13.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7633   15.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3260    9.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7359   10.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1904   11.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0023   11.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8405    3.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0606    4.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0910    6.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4263    4.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0980    0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960   -0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4129    1.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9109    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5918   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7749   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2769   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0898   -0.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176    2.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774    1.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    0.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    2.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205    7.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    5.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0415    4.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408    5.7793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 30  1  1
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 52 54  1  0
 51 55  1  1
 55 56  1  0
 56 57  2  0
 56 58  1  0
 47 59  1  6
 59 60  1  0
 43 61  1  6
 61 62  1  0
 62 63  2  0
 62 64  1  0
 39 65  1  6
 65 66  1  0
 66 67  2  0
 66 68  1  0
 35 69  1  6
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 73 76  1  0
 24 77  1  1
 77 78  1  0
 78 79  1  0
 79 80  2  0
 79 81  1  0
 20 82  1  1
 82 83  1  0
 83 84  2  0
 83 85  1  0
 54 15  1  0
 31 27  1  0
 75 70  1  0
M  END
>  <Name>  (969) 
mycosubtilin

>  <URL>  (969) 
https://mibig.secondarymetabolites.org/repository/BGC0001103/

>  <smiles>  (969) 
CCC(C)CCCCCCCCCCC1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CO)CC(=O)N)CC(=O)N)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N

$$$$
5'-hydroxystreptomycin 
     RDKit          2D

 41 43  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537    5.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    6.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    6.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6591    4.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4022    7.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    8.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    2.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    3.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    4.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434    4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1471    3.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6836    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    0.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6873    1.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6144    4.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6181    3.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0853    3.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1545    1.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6070    6.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    5.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    7.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1324    8.3337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6033    7.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
 10  9  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 14 17  1  1
 13 18  1  1
 18 19  1  0
 11 20  1  6
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 25 28  1  1
 24 29  1  6
 29 30  2  3
 30 31  1  0
 30 32  1  0
 23 33  1  1
 22 34  1  6
 34 35  2  3
 35 36  1  0
 35 37  1  0
  6 38  1  6
 38 39  1  0
  5 40  1  1
  4 41  1  6
  8  3  1  0
 14 10  1  0
 26 21  1  0
M  END
>  <Name>  (970) 
5'-hydroxystreptomycin 

>  <URL>  (970) 
https://mibig.secondarymetabolites.org/repository/BGC0000690/

>  <smiles>  (970) 
CN[C@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@H]([C@@]2(C=O)O)CO)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H]([C@H]3O)O)N=C(N)N)O)N=C(N)N)CO)O)O

$$$$
Aranciamycin
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 26 30  1  0
 16 31  1  0
 11 32  1  1
 11 33  1  0
 10 34  1  6
 34 35  1  0
  5 36  1  6
 36 37  1  0
  4 38  1  6
  3 39  1  1
  7  2  1  0
 15  9  1  0
 19 14  1  0
 24 17  1  0
 29 22  1  0
M  END
>  <Name>  (971) 
Aranciamycin

>  <URL>  (971) 
https://mibig.secondarymetabolites.org/repository/BGC0000197/

>  <smiles>  (971) 
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@](C(=O)C3=C2C(=C4C(=C3)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C)O)OC)OC)O)O

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (972) 
carotenoid

>  <URL>  (972) 
https://mibig.secondarymetabolites.org/repository/BGC0000633/

>  <smiles>  (972) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
tetronasin
     RDKit          2D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    6.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    7.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    6.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918    5.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    4.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8899    3.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0046    2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3037    3.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9918    5.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6740    2.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8875    3.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8308    1.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2011    0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4227    3.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
  6 19  1  6
 19 20  2  0
 20 21  1  0
 21 22  1  0
 23 20  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  6
 29 30  2  0
 30 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 34 35  1  0
 36 35  1  6
 36 37  1  0
 36 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 34 42  1  1
 24 43  1  1
  7  2  1  0
 11 16  1  0
 28 23  1  0
 33 37  1  1
M  END
>  <Name>  (973) 
tetronasin

>  <URL>  (973) 
https://mibig.secondarymetabolites.org/repository/BGC0000163/

>  <smiles>  (973) 
C[C@@H]1CCC[C@@H]([C@H]1[C@H](C)/C(=C\2/C(=O)COC2=O)/O)/C=C(\CO)/[C@H]3[C@@H](CC[C@H](O3)/C=C/[C@H](C)[C@H]4[C@H](C[C@@H](O4)[C@H](C)OC)C)C

$$$$
Malacidin A
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (974) 
Malacidin A

>  <URL>  (974) 
https://mibig.secondarymetabolites.org/repository/BGC0001448/

>  <smiles>  (974) 


$$$$
Malacidin B
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (975) 
Malacidin B

>  <URL>  (975) 
https://mibig.secondarymetabolites.org/repository/BGC0001448/

>  <smiles>  (975) 


$$$$
methymycin
     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
    5.1478   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    6.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511    7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    6.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    9.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    6.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511    5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435   -2.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  1
 12 18  1  6
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  6
 21 26  1  6
 26 27  1  0
 26 28  1  0
 20 29  1  1
 11 30  1  6
  9 31  1  6
  4 32  1  6
  4 33  1  0
 16  3  1  0
 24 19  1  0
M  END
>  <Name>  (976) 
methymycin

>  <URL>  (976) 
https://mibig.secondarymetabolites.org/repository/BGC0000094/

>  <smiles>  (976) 
CC[C@@H]1[C@@](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)(C)O

$$$$
C-1027
     RDKit          2D

 60 66  0  0  0  0  0  0  0  0999 V2000
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    4.2780   -2.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0
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 27 28  1  0
 25 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
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 40 41  1  0
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 43 44  2  0
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 41 51  1  0
 51 52  1  0
 29 53  1  6
 23 54  1  0
  5 55  1  0
  4 56  1  0
  3 57  1  0
 57 58  1  0
 57 59  1  0
  2 60  1  0
  7  2  1  0
 13  9  1  0
 20  9  1  0
 16 35  1  0
 27 22  1  0
 44 39  1  0
 50 43  1  0
M  END
>  <Name>  (977) 
C-1027

>  <URL>  (977) 
https://mibig.secondarymetabolites.org/repository/BGC0000965/

>  <smiles>  (977) 
CC1(C(C(C(C(O1)O[C@]23C=CC=C2C#C/C/4=C\C#C[C@H]3OC5=C(C=C(C=C5Cl)[C@H](CC(=O)OC[C@@H]4OC(=O)C6=CC(=CC7=C6NC(=O)C(=C)O7)OC)N)O)O)O)N(C)C)C

$$$$
dihydroisoflavipucine
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.5260    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0
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 16 17  2  0
 11  8  1  0
 16 10  1  0
M  END
>  <Name>  (978) 
dihydroisoflavipucine

>  <URL>  (978) 
https://mibig.secondarymetabolites.org/repository/BGC0001122/

>  <smiles>  (978) 
OC(CC(C)C)C(O1)OC2=C1C=C(C)NC2=O

$$$$
isoflavipucine
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.5260    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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M  END
>  <Name>  (979) 
isoflavipucine

>  <URL>  (979) 
https://mibig.secondarymetabolites.org/repository/BGC0001122/

>  <smiles>  (979) 
O=C(CC(C)C)C(O1)OC2=C1C=C(C)NC2=O

$$$$
ristocetin
     RDKit          2D

147163  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (980) 
ristocetin

>  <URL>  (980) 
https://mibig.secondarymetabolites.org/repository/BGC0000418/

>  <smiles>  (980) 
CC1C(C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=CC=C2C=C8)OC9C(C(C(C(O9)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)O)C)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C(=O)N6)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)OC)N)O

$$$$
viomycin
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   12.7650   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2650    2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3140    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 24 30  1  0
 30 31  2  0
 30 32  1  0
 20 33  1  6
 33 34  1  0
 16 35  1  1
 35 36  1  0
 12 37  1  6
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 41 46  1  1
  4 47  1  0
  2 48  1  6
 49 50  1  0
 50 51  2  0
 50 52  2  0
 50 53  1  0
  6  1  1  0
 32  7  1  0
M  END
>  <Name>  (981) 
viomycin

>  <URL>  (981) 
https://mibig.secondarymetabolites.org/repository/BGC0000458/

>  <smiles>  (981) 
C1[C@@H](N=C(NC1[C@@H]2C(=O)NC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@@H](CCCN)N)N)O.OS(=O)(=O)O

$$$$
Myxochromide B
     RDKit          2D

 67 68  0  0  0  0  0  0  0  0999 V2000
   -6.4127   16.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8207   17.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0764   18.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4843   19.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7401   20.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1480   21.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4038   22.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8117   23.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0675   24.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4754   25.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7312   26.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1391   27.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3949   28.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   15.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491   14.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933   13.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5144   12.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854   12.6137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   13.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296   11.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   11.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592   12.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   10.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   10.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    8.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811    7.5713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    6.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    6.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    4.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    3.2214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9824    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663   -0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0548   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6387   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594    0.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2669    1.8631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2812    2.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5194    2.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9430    4.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3696    3.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4843    4.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9109    4.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1724    6.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1988    5.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0278    7.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4785    7.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439    8.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7284    9.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944    9.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2562   10.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9212   11.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6468    0.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    4.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6575    9.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    9.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2481    9.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1339   11.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004    9.3128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   11.1838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  1 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 20 18  1  1
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  6
 40 41  1  0
 41 42  1  0
 41 43  1  0
 39 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  6
 48 49  1  0
 49 50  1  0
 49 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  1
 55 57  1  0
 57 58  1  0
 58 59  2  0
 31 60  2  0
 29 61  1  6
 25 62  1  6
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 24 67  2  0
 58 20  1  0
 36 32  1  0
M  END
>  <Name>  (982) 
Myxochromide B

>  <URL>  (982) 
https://mibig.secondarymetabolites.org/repository/BGC0001421/

>  <smiles>  (982) 
C(=C/C=C/C=C/C=C/C=C/C=C/C)\\C=C\\C(=O)N(C)[C@H]1[C@@H](C)OC([C@@H](NC(=O)[C@@H](NC([C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O)=O)C)CCC(=O)N)=O

$$$$
stambomycin A
     RDKit          2D

 96 98  0  0  0  0  0  0  0  0999 V2000
    0.1190   -5.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -4.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -5.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -7.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -8.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -9.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915  -10.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140  -11.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214  -10.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291  -11.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4915  -11.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846  -11.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838  -11.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9646  -11.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4026  -11.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7742  -10.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4680  -11.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9207  -12.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2984  -13.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024  -12.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -8.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -2.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    4.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    5.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    6.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    8.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214   10.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143   11.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291   11.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024   12.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4915   11.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2521   12.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846   11.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838   11.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9646   11.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4026   10.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9207   12.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7742   10.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0569    9.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9151   10.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2297    8.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2381    9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2732    7.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1704    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9065    4.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2579    5.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4694    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8929    3.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8498    2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0417    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0417   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5386   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8498   -2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4694   -3.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8929   -4.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9065   -5.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1704   -6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4275   -7.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2732   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4154   -8.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2297   -8.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0569   -9.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4275    7.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7648    6.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0219    7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3591    6.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4392    4.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7765    4.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6163    7.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 14 19  1  0
 10 20  1  0
  4 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  6
 28 42  1  0
 42 43  1  0
 26 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 68 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 81 82  1  0
 81 83  1  0
 83 84  1  0
 84 85  1  0
 84 86  1  0
 86 87  1  0
 86 88  1  0
 88 89  1  0
 71 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 93 96  1  0
 89 16  1  0
 42 23  1  0
 40 30  1  0
M  END
>  <Name>  (983) 
stambomycin A

>  <URL>  (983) 
https://mibig.secondarymetabolites.org/repository/BGC0000151/

>  <smiles>  (983) 
O=C(OC(/C=C/C(O)CC(CCCC(C(C1O)C)O)O)C)CC2(O)OC(C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C2C)C(C)C(O)/C(C)=C/C=C/CC(O)C(C)C(O)CCCC(O)CC(O)/C(C)=C/C(C(O)C(O)CCC(C)CC(O)CC(O)C(C)CC1)CCCC(CC)C

$$$$
stambomycin B
     RDKit          2D

 96 98  0  0  0  0  0  0  0  0999 V2000
    0.1190   -5.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -4.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -5.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -7.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -8.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -9.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915  -10.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140  -11.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214  -10.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291  -11.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4915  -11.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846  -11.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838  -11.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9646  -11.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4026  -11.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7742  -10.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4680  -11.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9207  -12.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2984  -13.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024  -12.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -8.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -2.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    4.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    5.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    6.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    8.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214   10.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143   11.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291   11.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024   12.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4915   11.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2521   12.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846   11.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838   11.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9646   11.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4026   10.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9207   12.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7742   10.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0569    9.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9151   10.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2297    8.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2381    9.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2732    7.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1704    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9065    4.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2579    5.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4694    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8929    3.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8498    2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0417    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0417   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5386   -1.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8498   -2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4694   -3.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8929   -4.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9065   -5.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1704   -6.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4275   -7.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2732   -7.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4154   -8.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2297   -8.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0569   -9.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4275    7.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7648    6.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0219    7.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3591    6.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6163    7.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9535    6.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5361    8.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 14 19  1  0
 10 20  1  0
  4 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  6
 28 42  1  0
 42 43  1  0
 26 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 68 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 81 82  1  0
 81 83  1  0
 83 84  1  0
 84 85  1  0
 84 86  1  0
 86 87  1  0
 86 88  1  0
 88 89  1  0
 71 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 94 95  1  0
 94 96  1  0
 89 16  1  0
 42 23  1  0
 40 30  1  0
M  END
>  <Name>  (984) 
stambomycin B

>  <URL>  (984) 
https://mibig.secondarymetabolites.org/repository/BGC0000151/

>  <smiles>  (984) 
O=C(OC(/C=C/C(O)CC(CCCC(C(C1O)C)O)O)C)CC2(O)OC(C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C2C)C(C)C(O)/C(C)=C/C=C/CC(O)C(C)C(O)CCCC(O)CC(O)/C(C)=C/C(C(O)C(O)CCC(C)CC(O)CC(O)C(C)CC1)CCCCC(C)C

$$$$
stambomycin C
     RDKit          2D

 95 97  0  0  0  0  0  0  0  0999 V2000
    0.1190   -5.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -4.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -5.9422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -7.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -8.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613   -9.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915  -10.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140  -11.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214  -10.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0291  -11.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4915  -11.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9846  -11.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4838  -11.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9646  -11.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4026  -11.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7742  -10.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4680  -11.9062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9207  -12.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2984  -13.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6024  -12.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764   -8.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367   -3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -2.3780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1190    4.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602    5.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785    6.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    7.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    8.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6214   10.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4915   11.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4838   11.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9646   11.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.9151   10.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.2732    7.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1704    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4694    3.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.4392    4.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 14 19  1  0
 10 20  1  0
  4 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  6
 34 36  1  0
 36 37  1  1
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  1  6
 28 42  1  0
 42 43  1  0
 26 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 66 67  1  0
 66 68  1  0
 68 69  1  0
 68 70  2  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 72 74  1  0
 74 75  1  0
 74 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 78 80  1  0
 80 81  1  0
 81 82  1  0
 81 83  1  0
 83 84  1  0
 84 85  1  0
 84 86  1  0
 86 87  1  0
 86 88  1  0
 88 89  1  0
 71 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 93 95  1  0
 89 16  1  0
 42 23  1  0
 40 30  1  0
M  END
>  <Name>  (985) 
stambomycin C

>  <URL>  (985) 
https://mibig.secondarymetabolites.org/repository/BGC0000151/

>  <smiles>  (985) 
O=C(OC(/C=C/C(O)CC(CCCC(C(C1O)C)O)O)C)CC2(O)OC(C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C2C)C(C)C(O)/C(C)=C/C=C/CC(O)C(C)C(O)CCCC(O)CC(O)/C(C)=C/C(C(O)C(O)CCC(C)CC(O)CC(O)C(C)CC1)CCCC(C)C

$$$$
stambomycin D
     RDKit          2D

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 89 16  1  0
 42 23  1  0
 40 30  1  0
M  END
>  <Name>  (986) 
stambomycin D

>  <URL>  (986) 
https://mibig.secondarymetabolites.org/repository/BGC0000151/

>  <smiles>  (986) 
O=C(OC(/C=C/C(O)CC(CCCC(C(C1O)C)O)O)C)CC2(O)OC(C[C@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]3O)C2C)C(C)C(O)/C(C)=C/C=C/CC(O)C(C)C(O)CCCC(O)CC(O)/C(C)=C/C(C(O)C(O)CCC(C)CC(O)CC(O)C(C)CC1)CCCCCC

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (987) 
carotenoid

>  <URL>  (987) 
https://mibig.secondarymetabolites.org/repository/BGC0000641/

>  <smiles>  (987) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
enacyloxin
     RDKit          2D

 47 47  0  0  0  0  0  0  0  0999 V2000
   28.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -9.0933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000   -5.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 31 36  1  1
 36 37  2  0
 36 38  1  0
 15 39  1  0
 12 40  1  0
 11 41  1  0
  7 42  1  1
  6 43  1  1
  5 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 34 29  1  0
M  END
>  <Name>  (988) 
enacyloxin

>  <URL>  (988) 
https://mibig.secondarymetabolites.org/repository/BGC0001094/

>  <smiles>  (988) 
CC/C=C/[C@H]([C@H]([C@@H](CC(=O)C(C([C@H](C)/C(=C/C=C/C=C(\C)/C=C/C=C/C(=O)O[C@@H]1C[C@H](CC[C@@H]1O)C(=O)O)/Cl)O)O)O)Cl)OC(=O)N

$$$$
Coumermycin A1
     RDKit          2D

 80 88  0  0  0  0  0  0  0  0999 V2000
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918  -10.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037  -12.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046  -12.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478  -14.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899  -11.7626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -6.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -4.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9918    7.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9955    6.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037    9.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   10.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8308   11.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2011   12.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3579   13.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7282   14.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9417   13.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3120   13.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5256   13.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4688   15.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2553   16.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8850   15.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8391   16.0624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9959   17.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7824   18.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9392   19.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5763   21.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4429   19.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3095   20.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5230   19.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3663   18.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5798   17.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8934   20.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1069   19.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4772   19.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7762   19.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8910   20.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2809   21.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.0309   22.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7891   21.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9501   17.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4663   22.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8366   22.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7849   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4146   11.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2578    9.7568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1443   14.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8875    9.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046   10.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    9.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  2  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  6
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 23 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 46 47  2  0
 45 48  1  0
 49 48  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  6
 55 58  1  6
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 63 65  1  0
 59 66  2  0
 54 67  1  1
 67 68  1  0
 42 69  1  0
 69 70  1  0
 70 71  2  0
 40 72  1  0
 37 73  2  0
 36 74  2  0
 74 75  1  0
 32 76  2  0
 27 77  1  0
 77 78  2  0
 13 79  1  1
 79 80  1  0
  8  3  1  0
 18 11  1  0
 78 20  1  0
 30 25  1  0
 75 33  1  0
 70 39  1  0
 47 41  1  0
 56 49  1  0
 65 60  1  0
M  END
>  <Name>  (989) 
Coumermycin A1

>  <URL>  (989) 
https://mibig.secondarymetabolites.org/repository/BGC0000833/

>  <smiles>  (989) 
O=C(C1=C([H])C([H])=C(C([H])([H])[H])N1[H])O[C@]([C@@]2([H])O[H])([H])[C@@](C(C([H])([H])[H])(C([H])([H])[H])O[C@@]2([H])OC3=C(C([H])([H])[H])C(OC4=O)=C(C(O[H])=C4N([H])C(C5=C(C([H])([H])[H])C(C(N([H])C6=C(C7=C(C(C([H])([H])[H])=C(C([H])=C7[H])O[C@]8([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@]([C@@]([C@@]8([H])O[H])([H])OC(C9=C([H])C([H])=C(C([H])([H])[H])N9[H])=O)([H])OC([H])([H])[H])OC6=O)O[H])=O)=C([H])N5[H])=O)C([H])=C3[H])([H])OC([H])([H])[H]

$$$$
prodigiosin
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198    0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1698    1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6616    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744    4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597    3.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -3.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -3.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 13 22  1  0
 22 23  1  0
  7 24  1  0
 10  6  1  0
 12 21  1  0
 16 20  1  0
M  END
>  <Name>  (990) 
prodigiosin

>  <URL>  (990) 
https://mibig.secondarymetabolites.org/repository/BGC0000260/

>  <smiles>  (990) 
CCCCCC1=C(NC(=C1)/C=C\2/C(=C/C(=C/3\C=CC=N3)/N2)OC)C

$$$$
pyridomycin
     RDKit          2D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.6478    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1076   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067   -0.8011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057   -0.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -3.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -6.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -6.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -6.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -3.8086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0511   -7.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  1
 14 20  1  6
 13 21  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
  9 28  1  6
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 32 37  1  0
  8 38  1  6
  3 39  1  0
  4 18  1  0
 27 22  1  0
 36 31  1  0
M  END
>  <Name>  (991) 
pyridomycin

>  <URL>  (991) 
https://mibig.secondarymetabolites.org/repository/BGC0001039/

>  <smiles>  (991) 
CC/C(=C\1/C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@@H]([C@H](C(=O)O1)C)O)CC2=CN=CC=C2)NC(=O)C3=C(C=CC=N3)O)C)/C

$$$$
lankamycin
     RDKit          2D

 58 60  0  0  0  0  0  0  0  0999 V2000
    4.6804   -0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6275    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2183    1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062   -0.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154   -0.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6427   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5698    1.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8091    0.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910    3.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167    4.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    7.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509    6.6529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6181    8.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8172    6.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510    7.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    8.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844    8.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2366    3.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1205   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219   -1.9894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8435   -2.7598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0838   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348   -3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -4.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 21 26  1  0
 26 27  1  0
 20 28  1  0
 16 29  1  6
 15 30  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 33 42  1  0
 33 43  1  0
 43 44  1  0
 14 45  1  6
 10 46  1  1
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
  9 51  1  1
  8 52  1  1
 52 53  1  0
 53 54  2  0
 53 55  1  0
  7 56  1  6
  4 57  1  1
  4 58  1  0
 17  2  1  0
 24 19  1  0
 36 31  1  0
M  END
>  <Name>  (992) 
lankamycin

>  <URL>  (992) 
https://mibig.secondarymetabolites.org/repository/BGC0000085/

>  <smiles>  (992) 
C[C@H]1C[C@](C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1OC2C(C(CC(O2)C)OC)O)C)OC3CC(C(C(O3)C)OC(=O)C)(C)OC)C)C(C)C(C)O)C)OC(=O)C)C)(C)O

$$$$
bleomycin
     RDKit          2D

 96101  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -5.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -5.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0583   -7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -7.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345  -12.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7197  -13.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -16.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232  -13.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3601  -15.6597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2454  -16.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463  -15.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582  -14.4462    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4022  -18.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012  -18.9052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3894  -20.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8976  -20.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875  -19.1589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3930  -21.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603  -21.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295  -22.9137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9332  -24.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4697  -25.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4734  -26.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0099  -27.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0136  -29.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5426  -28.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  0
  3 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 35 40  1  0
 34 41  1  0
 33 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 46 51  1  0
 45 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 44 56  1  0
 24 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 69 71  1  0
 68 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 81  1  0
 79 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 85 86  1  0
 84 87  1  0
 87 88  2  0
 87 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 93 95  1  0
 62 96  1  0
  7  2  1  0
 30 26  1  0
 37 32  1  0
 48 43  1  0
 81 77  1  0
 86 82  1  0
M  CHG  1  93   1
M  END
>  <Name>  (993) 
bleomycin

>  <URL>  (993) 
https://mibig.secondarymetabolites.org/repository/BGC0000963/

>  <smiles>  (993) 
CC1=C(N=C(N=C1N)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O

$$$$
Lactimidomycin
     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    5.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0047    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3038    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6028    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6028    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9019    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9019   -0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2009    2.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2009    3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999    4.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9019    4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0047    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  2  0
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 22 32  1  1
 15 33  1  0
 14  2  1  0
 31 24  1  0
M  END
>  <Name>  (994) 
Lactimidomycin

>  <URL>  (994) 
https://mibig.secondarymetabolites.org/repository/BGC0000083/

>  <smiles>  (994) 
C[C@H]1/C=C\C=C\CC/C=C/C(=O)O[C@H]1/C(=C/[C@H](C)C(=O)C[C@@H](CC2CC(=O)NC(=O)C2)O)/C

$$$$
8,9-dihydro-LTM
     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
    4.3978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -3.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489   -5.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -6.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489   -7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -9.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -9.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489  -10.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989  -11.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989  -11.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489  -12.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
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  8 10  1  0
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 33  2  1  0
 20 15  1  0
M  END
>  <Name>  (995) 
8,9-dihydro-LTM

>  <URL>  (995) 
https://mibig.secondarymetabolites.org/repository/BGC0000083/

>  <smiles>  (995) 
O=C1O[C@@H](/C(C)=C/[C@H](C)C(C[C@H](O)CC2CC(NC(C2)=O)=O)=O)[C@@H](C)CC/C=C/CC/C=C/1

$$$$
8,9-dihydro-8S-hydroxy-LTM
     RDKit          2D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.3978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  4  5  1  1
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 34  2  1  0
 20 15  1  0
M  END
>  <Name>  (996) 
8,9-dihydro-8S-hydroxy-LTM

>  <URL>  (996) 
https://mibig.secondarymetabolites.org/repository/BGC0000083/

>  <smiles>  (996) 
O=C1O[C@@H](/C(C)=C/[C@H](C)C(C[C@H](O)CC2CC(NC(C2)=O)=O)=O)[C@@H](C)C[C@H](O)/C=C/CC/C=C/1

$$$$
8,9-dihydro-9R-hydroxy-LTM
     RDKit          2D

 34 35  0  0  0  0  0  0  0  0999 V2000
    4.3978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0
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 33 34  2  0
 34  2  1  0
 20 15  1  0
M  END
>  <Name>  (997) 
8,9-dihydro-9R-hydroxy-LTM

>  <URL>  (997) 
https://mibig.secondarymetabolites.org/repository/BGC0000083/

>  <smiles>  (997) 
O=C1O[C@@H](/C(C)=C/[C@H](C)C(C[C@H](O)CC2CC(NC(C2)=O)=O)=O)[C@@H](C)[C@H](O)C/C=C/CC/C=C/1

$$$$
hormaomycin
     RDKit          2D

 80 86  0  0  0  0  0  0  0  0999 V2000
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    0.4997   14.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   15.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   15.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   12.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   10.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    6.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  0
 11 12  1  0
  9 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
  6 17  2  0
  5 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  1
 20 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 34 43  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 45 49  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  1
 53 52  1  1
 53 54  1  0
 54 55  1  6
 55 56  1  0
 55 57  2  0
 54 58  1  0
 51 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 60 68  2  0
 50 69  2  0
 44 70  2  0
 33 71  2  0
 31 72  1  6
 73 72  1  1
 73 74  1  0
 74 75  1  6
 75 76  1  0
 75 77  2  0
 74 78  1  0
 30 79  2  0
 19 80  2  0
 14  7  1  0
 48 15  1  0
 27 22  1  0
 42 37  1  0
 58 53  1  0
 66 61  1  0
 78 73  1  0
M  CHG  4  55   1  56  -1  75   1  76  -1
M  END
>  <Name>  (998) 
hormaomycin

>  <URL>  (998) 
https://mibig.secondarymetabolites.org/repository/BGC0000374/

>  <smiles>  (998) 
CC[C@H](C)[C@@H](C(N1C[C@@H](/C=C\\C)C[C@H]1C2=O)=O)NC([C@H]([C@@H](C3=CC=CC=C3)C)NC([C@H](NC([C@H]([C@H](C)C4=CC=CC=C4)NC([C@@H]([C@@H](C)O2)NC([C@H](C[C@H]5[C@H]([N+]([O-])=O)C5)NC(C6=CC=C(Cl)N6O)=O)=O)=O)=O)C[C@H]7[C@H]([N+]([O-])=O)C7)=O)=O

$$$$
hormaomycin A1
     RDKit          2D

 79 85  0  0  0  0  0  0  0  0999 V2000
    5.3015    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    7.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    8.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    9.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   10.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   12.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   12.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   12.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   10.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    7.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    8.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    9.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    9.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    7.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154   10.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0722    7.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3142    8.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6636    8.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7710    6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5290    5.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1796    6.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    6.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    2.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4877    3.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8711    3.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0649    4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4483    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3565    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5462    0.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9296    0.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3524   -0.0176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9363    3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0607    1.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8669    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0566   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3718   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0924   -2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6044   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643   -1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4905   -1.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4835    1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4821    5.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677    5.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   10.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   11.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   12.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   13.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   14.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   15.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   15.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   12.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   10.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    6.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  0
 11 12  1  0
  9 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
  6 17  2  0
  5 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  1
 20 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 34 43  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 45 49  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  1
 53 52  1  1
 53 54  1  0
 54 55  1  6
 55 56  1  0
 55 57  2  0
 54 58  1  0
 51 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  1  0
 60 67  2  0
 50 68  2  0
 44 69  2  0
 33 70  2  0
 31 71  1  6
 72 71  1  1
 72 73  1  0
 73 74  1  6
 74 75  1  0
 74 76  2  0
 73 77  1  0
 30 78  2  0
 19 79  2  0
 14  7  1  0
 48 15  1  0
 27 22  1  0
 42 37  1  0
 58 53  1  0
 65 61  1  0
 77 72  1  0
M  CHG  4  55   1  56  -1  74   1  75  -1
M  END
>  <Name>  (999) 
hormaomycin A1

>  <URL>  (999) 
https://mibig.secondarymetabolites.org/repository/BGC0000374/

>  <smiles>  (999) 
CC[C@H](C)[C@@H](C(N1C[C@@H](/C=C\\C)C[C@H]1C2=O)=O)NC([C@H]([C@@H](C3=CC=CC=C3)C)NC([C@H](NC([C@H]([C@H](C)C4=CC=CC=C4)NC([C@@H]([C@@H](C)O2)NC([C@H](C[C@H]5[C@H]([N+]([O-])=O)C5)NC(C6=CC=CN6O)=O)=O)=O)=O)C[C@H]7[C@H]([N+]([O-])=O)C7)=O)=O

$$$$
hormaomycin A2
     RDKit          2D

 79 85  0  0  0  0  0  0  0  0999 V2000
    5.0208    3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    7.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    8.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    9.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   10.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   12.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   12.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   12.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   10.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    7.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    8.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    9.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3142    8.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7710    6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5290    5.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1796    6.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    6.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    2.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8711    3.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0649    4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.3565    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9363    3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0607    1.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8669    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0566   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3718   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0924   -2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6044   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8832   -4.3401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643   -1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4905   -1.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4835    1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4821    5.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677    5.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   10.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   11.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   12.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   13.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   14.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   15.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   15.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   12.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   10.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    6.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  2  0
 10 11  1  0
  8 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  2  0
  5 16  2  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  1
 19 28  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 33 42  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 45 47  1  0
 44 48  1  1
 48 49  1  0
 49 50  1  0
 50 51  1  1
 52 51  1  1
 52 53  1  0
 53 54  1  6
 54 55  1  0
 54 56  2  0
 53 57  1  0
 50 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 63 64  1  0
 63 65  1  0
 65 66  1  0
 59 67  2  0
 49 68  2  0
 43 69  2  0
 32 70  2  0
 30 71  1  6
 72 71  1  1
 72 73  1  0
 73 74  1  6
 74 75  1  0
 74 76  2  0
 73 77  1  0
 29 78  2  0
 18 79  2  0
 13  6  1  0
 47 14  1  0
 26 21  1  0
 41 36  1  0
 57 52  1  0
 65 60  1  0
 77 72  1  0
M  CHG  4  54   1  55  -1  74   1  75  -1
M  END
>  <Name>  (1000) 
hormaomycin A2

>  <URL>  (1000) 
https://mibig.secondarymetabolites.org/repository/BGC0000374/

>  <smiles>  (1000) 
CC(C)[C@@H](C(N1C[C@@H](/C=C\\C)C[C@H]1C2=O)=O)NC([C@H]([C@@H](C3=CC=CC=C3)C)NC([C@H](NC([C@H]([C@H](C)C4=CC=CC=C4)NC([C@@H]([C@@H](C)O2)NC([C@H](C[C@H]5[C@H]([N+]([O-])=O)C5)NC(C6=CC=C(Cl)N6O)=O)=O)=O)=O)C[C@H]7[C@H]([N+]([O-])=O)C7)=O)=O

$$$$
hormaomycin A4
     RDKit          2D

 77 82  0  0  0  0  0  0  0  0999 V2000
    5.3015    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    7.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    8.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    9.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   10.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   12.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   12.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   12.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   10.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    7.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    8.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    9.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    9.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    7.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154   10.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0722    7.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3142    8.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6636    8.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7710    6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5290    5.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1796    6.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    6.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    2.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4877    3.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8711    3.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0649    4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4483    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6421    4.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6380    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0607    1.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8669    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0566   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3718   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0924   -2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6044   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8832   -4.3401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643   -1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4905   -1.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4835    1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4821    5.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677    5.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   10.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   11.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   12.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   13.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   14.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   15.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   15.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   12.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   10.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    6.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  0
 11 12  1  0
  9 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
  6 17  2  0
  5 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  1
 20 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 34 43  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 45 49  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  1
 52 53  1  0
 53 54  1  0
 53 55  1  0
 51 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 57 65  2  0
 50 66  2  0
 44 67  2  0
 33 68  2  0
 31 69  1  6
 70 69  1  1
 70 71  1  0
 71 72  1  6
 72 73  1  0
 72 74  2  0
 71 75  1  0
 30 76  2  0
 19 77  2  0
 14  7  1  0
 48 15  1  0
 27 22  1  0
 42 37  1  0
 63 58  1  0
 75 70  1  0
M  CHG  2  72   1  73  -1
M  END
>  <Name>  (1001) 
hormaomycin A4

>  <URL>  (1001) 
https://mibig.secondarymetabolites.org/repository/BGC0000374/

>  <smiles>  (1001) 
CC[C@H](C)[C@@H](C(N1C[C@@H](/C=C\\C)C[C@H]1C2=O)=O)NC([C@H]([C@@H](C3=CC=CC=C3)C)NC([C@H](NC([C@H]([C@H](C)C4=CC=CC=C4)NC([C@@H]([C@@H](C)O2)NC([C@H](CC(C)C)NC(C5=CC=C(Cl)N5O)=O)=O)=O)=O)C[C@H]6[C@H]([N+]([O-])=O)C6)=O)=O

$$$$
hormaomycin A5
     RDKit          2D

 74 78  0  0  0  0  0  0  0  0999 V2000
    5.3015    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    7.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    8.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    9.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   10.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   12.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   12.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   12.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   10.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    7.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    8.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    9.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    9.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    7.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154   10.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0722    7.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3142    8.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6636    8.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7710    6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5290    5.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1796    6.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    6.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    2.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4877    3.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8711    3.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0649    4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4483    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6421    4.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6380    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0607    1.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8669    0.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0566   -0.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3718   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0924   -2.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6044   -3.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8832   -4.3401    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643   -1.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4905   -1.3889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4835    1.4274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4821    5.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677    5.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   10.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   11.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   12.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   13.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373   11.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   10.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    6.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  0
 11 12  1  0
  9 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
  6 17  2  0
  5 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  1
 20 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 34 43  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 45 49  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  1
 52 53  1  0
 53 54  1  0
 53 55  1  0
 51 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 57 65  2  0
 50 66  2  0
 44 67  2  0
 33 68  2  0
 31 69  1  6
 69 70  1  0
 70 71  1  0
 70 72  1  0
 30 73  2  0
 19 74  2  0
 14  7  1  0
 48 15  1  0
 27 22  1  0
 42 37  1  0
 63 58  1  0
M  END
>  <Name>  (1002) 
hormaomycin A5

>  <URL>  (1002) 
https://mibig.secondarymetabolites.org/repository/BGC0000374/

>  <smiles>  (1002) 
CC[C@H](C)[C@@H](C(N1C[C@@H](/C=C\\C)C[C@H]1C2=O)=O)NC([C@H]([C@@H](C3=CC=CC=C3)C)NC([C@H](NC([C@H]([C@H](C)C4=CC=CC=C4)NC([C@@H]([C@@H](C)O2)NC([C@H](CC(C)C)NC(C5=CC=C(Cl)N5O)=O)=O)=O)=O)CC(C)C)=O)=O

$$$$
hormaomycin A6
     RDKit          2D

 86 92  0  0  0  0  0  0  0  0999 V2000
    5.3015    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    3.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    7.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    8.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    9.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279   10.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   12.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   12.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739   12.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0318   10.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    7.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    8.8054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    9.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    9.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    7.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    8.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154   10.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0722    7.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3142    8.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6636    8.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7710    6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5290    5.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1796    6.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    6.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311    1.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    1.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2939    2.9154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4877    3.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8711    3.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0649    4.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4483    3.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9363    3.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1301    4.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5135    4.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9404    6.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3565    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0607    1.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4442    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6338   -0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5415   -1.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1816   -2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6696   -2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6976   -3.5991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -12.9491   -1.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3056   -0.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5383   -1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8948   -0.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1275   -1.4621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4840   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7167   -1.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0187    0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8222    1.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4821    5.0386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4677    5.0232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3484   10.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   11.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965   12.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749   13.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   14.8268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   15.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110   15.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   12.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   10.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    6.6458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  0
 11 12  1  0
  9 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
  6 17  2  0
  5 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  1
 20 29  1  1
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 34 43  1  1
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  6
 46 48  1  0
 45 49  1  1
 49 50  1  0
 50 51  1  0
 51 52  1  1
 53 52  1  6
 53 54  1  0
 54 55  1  1
 55 56  1  0
 55 57  2  0
 54 58  1  0
 51 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 69 73  2  0
 60 74  2  0
 50 75  2  0
 44 76  2  0
 33 77  2  0
 31 78  1  6
 79 78  1  1
 79 80  1  0
 80 81  1  6
 81 82  1  0
 81 83  2  0
 80 84  1  0
 30 85  2  0
 19 86  2  0
 14  7  1  0
 48 15  1  0
 27 22  1  0
 42 37  1  0
 58 53  1  0
 66 61  1  0
 84 79  1  0
M  CHG  4  55   1  56  -1  81   1  82  -1
M  END
>  <Name>  (1003) 
hormaomycin A6

>  <URL>  (1003) 
https://mibig.secondarymetabolites.org/repository/BGC0000374/

>  <smiles>  (1003) 
CC[C@H](C)[C@@H](C(N1C[C@@H](/C=C\\C)C[C@H]1C2=O)=O)NC([C@H]([C@@H](C3=CC=CC=C3)C)NC([C@H](NC([C@H]([C@H](C)C4=CC=CC=C4)NC([C@@H]([C@@H](C)O2)NC([C@H](C[C@H]5[C@H]([N+]([O-])=O)C5)NC(C6=CC=C(Cl)N6OCC(OCC)=O)=O)=O)=O)=O)C[C@H]7[C@H]([N+]([O-])=O)C7)=O)=O

$$$$
microcyclamide
     RDKit          2D

 40 44  0  0  0  0  0  0  0  0999 V2000
   -2.5634    4.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    3.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -3.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124   -3.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734   -3.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7743   -4.7298    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210   -1.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    0.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    4.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3176    5.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    4.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    5.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    4.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424   -5.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7893   -5.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927   -6.0647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204   -7.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -7.4219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -8.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
 23 33  1  6
 14 34  1  6
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
  5 32  1  6
 10  6  1  0
 19 15  1  0
 28 24  1  0
 39 35  1  0
M  END
>  <Name>  (1004) 
microcyclamide

>  <URL>  (1004) 
https://mibig.secondarymetabolites.org/repository/BGC0000474/

>  <smiles>  (1004) 
CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=C(O4)C)C(=O)N1)C)CC5=CN=CN5C

$$$$
Malleilactone
     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -3.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    7.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    8.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7627   10.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664   11.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   12.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   13.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  5 10  1  0
  3 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10  2  1  0
M  END
>  <Name>  (1005) 
Malleilactone

>  <URL>  (1005) 
https://mibig.secondarymetabolites.org/repository/BGC0001102/

>  <smiles>  (1005) 
O=C1/C(C=C(C(CC)=O)O1)=C(O)/C(C)=C/CCCCCCC

$$$$
thiolutin
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -5.6640    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640    3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    4.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4140    1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    2.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4958    4.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    3.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 12  5  1  0
 10  6  1  0
M  END
>  <Name>  (1006) 
thiolutin

>  <URL>  (1006) 
https://mibig.secondarymetabolites.org/repository/BGC0001193/

>  <smiles>  (1006) 
CC(=O)NC1=C2C(=CSS2)N(C1=O)C

$$$$
lysergic acid
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -3.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  6
 18 19  2  0
 18 20  1  0
  7  2  1  0
 16  6  1  0
 17  9  1  0
 17 12  1  0
M  END
>  <Name>  (1007) 
lysergic acid

>  <URL>  (1007) 
https://mibig.secondarymetabolites.org/repository/BGC0001267/

>  <smiles>  (1007) 
CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O

$$$$
elymoclavine
     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -3.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  6  5  1  6
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  4 18  1  0
 18 19  1  0
  7  2  1  0
 16  6  1  0
 17  9  1  0
 17 12  1  0
M  END
>  <Name>  (1008) 
elymoclavine

>  <URL>  (1008) 
https://mibig.secondarymetabolites.org/repository/BGC0001267/

>  <smiles>  (1008) 
CN1CC(=C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CO

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (1009) 
carotenoid

>  <URL>  (1009) 
https://mibig.secondarymetabolites.org/repository/BGC0000638/

>  <smiles>  (1009) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
Antimycin
     RDKit          2D

 39 40  0  0  0  0  0  0  0  0999 V2000
    8.9429   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1929   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4429   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808    2.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701    1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964   -1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3808   -2.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798   -1.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   -2.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -3.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -1.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306   -2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -3.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -3.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006   -4.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8102   -5.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9592   -4.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6988   -2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892   -2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0706   -6.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4802   -7.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7407   -8.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516   -5.6947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    2.3737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384    1.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4989    0.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    2.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970    2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    3.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0575    0.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 14 18  1  6
 13 19  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
  9 32  1  1
  8 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 16  7  1  0
 27 22  1  0
M  END
>  <Name>  (1010) 
Antimycin

>  <URL>  (1010) 
https://mibig.secondarymetabolites.org/repository/BGC0000958/

>  <smiles>  (1010) 
CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C

$$$$
cylindrospermopsin
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    2.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    2.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    5.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    5.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    4.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    4.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    6.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    7.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    9.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    7.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9784   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  6
  3 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 12  2  1  0
 13  5  1  0
 13  9  1  0
 22 15  1  0
M  END
>  <Name>  (1011) 
cylindrospermopsin

>  <URL>  (1011) 
https://mibig.secondarymetabolites.org/repository/BGC0000979/

>  <smiles>  (1011) 
C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=NC[C@H]1N23)[C@@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O

$$$$
pseudouridimycin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1012) 
pseudouridimycin

>  <URL>  (1012) 
https://mibig.secondarymetabolites.org/repository/BGC0001476/

>  <smiles>  (1012) 


$$$$
emericellamide A
     RDKit          2D

 43 43  0  0  0  0  0  0  0  0999 V2000
   12.8067    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    3.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    3.8147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    6.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    4.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267    2.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -2.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -3.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -6.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -3.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -1.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -5.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -5.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9276    0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4072   -0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4017    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    5.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    4.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  6
 26 35  1  6
 22 36  1  6
 36 37  1  0
 37 38  1  0
 37 39  1  0
 18 40  1  6
 40 41  1  0
 40 42  1  0
 10 43  1  6
  9 33  1  1
M  END
>  <Name>  (1013) 
emericellamide A

>  <URL>  (1013) 
https://mibig.secondarymetabolites.org/repository/BGC0001290/

>  <smiles>  (1013) 
CCCCCC[C@H](C)[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C)C

$$$$
emericellamide B
     RDKit          2D

 46 46  0  0  0  0  0  0  0  0999 V2000
   15.0567   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5567   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3067   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5567    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    3.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923    3.8147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    4.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002    6.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304    4.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267    2.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4945   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3267   -2.8826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -3.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8304   -4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763   -4.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5002   -6.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186   -4.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958   -2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -3.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -1.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -5.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4329   -5.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740   -0.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9276    0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4072   -0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4017    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    5.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658    4.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7285    1.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  6
 29 38  1  6
 25 39  1  6
 39 40  1  0
 40 41  1  0
 40 42  1  0
 21 43  1  6
 43 44  1  0
 43 45  1  0
 13 46  1  6
 12 36  1  1
M  END
>  <Name>  (1014) 
emericellamide B

>  <URL>  (1014) 
https://mibig.secondarymetabolites.org/repository/BGC0001290/

>  <smiles>  (1014) 
CCCCCC[C@H](C)C[C@H](C)[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C)C

$$$$
azicemicin
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    1.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1237    2.9611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
  9 14  1  0
 14 15  1  0
  8 16  1  0
  6 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 26 31  1  0
 22 32  1  0
 12  3  1  0
 22  4  1  0
 12  7  1  0
 27 21  1  0
 30 28  1  0
M  END
>  <Name>  (1015) 
azicemicin

>  <URL>  (1015) 
https://mibig.secondarymetabolites.org/repository/BGC0000202/

>  <smiles>  (1015) 
COC1=C2C(=C(C3=C(C(=C(C=C31)O)OC)O)O)C(=O)CC4C2(C(=O)CC(C4)(C5CN5)O)O

$$$$
Simocyclinone D8
     RDKit          2D

 66 73  0  0  0  0  0  0  0  0999 V2000
  -10.8253    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5263    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5263    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7631   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   12.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   14.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   15.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   17.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   17.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   18.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   19.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   21.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   23.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   24.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   23.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   21.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   25.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   24.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   21.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   19.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   18.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   18.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8253    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8253    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5263    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1244    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 17 20  1  6
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 24 31  1  1
 23 32  1  1
 21 33  1  1
  9 34  1  0
  4 35  1  6
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 54 57  1  0
 53 58  1  0
 52 59  1  0
 59 60  1  0
 60 61  2  0
 50 62  1  0
  3 63  1  1
 63 64  1  0
 64 65  2  0
 64 66  1  0
  7  2  1  0
 13  8  1  0
 18 10  1  0
 16 20  1  6
 24 16  1  0
 29 23  1  0
 60 49  1  0
 56 51  1  0
M  END
>  <Name>  (1016) 
Simocyclinone D8

>  <URL>  (1016) 
https://mibig.secondarymetabolites.org/repository/BGC0001072/

>  <smiles>  (1016) 
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)[C@]45[C@]([C@@H]3O)(O4)[C@H](C[C@]6([C@@]5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)O)OC(=O)C

$$$$
toyocamycin
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -4.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -4.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -5.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -7.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937   -2.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0667   -3.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  1  0
  8 13  1  6
  7 14  1  6
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  3  0
  5  1  1  0
 18  3  1  0
 10  6  1  0
M  END
>  <Name>  (1017) 
toyocamycin

>  <URL>  (1017) 
https://mibig.secondarymetabolites.org/repository/BGC0000879/

>  <smiles>  (1017) 
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CN=C2N)C#N

$$$$
sangivamycin
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036   -4.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -4.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -5.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -7.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4937   -2.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  1  0
  8 13  1  6
  7 14  1  6
  4 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  2  0
 20 22  1  0
  5  1  1  0
 18  3  1  0
 10  6  1  0
M  END
>  <Name>  (1018) 
sangivamycin

>  <URL>  (1018) 
https://mibig.secondarymetabolites.org/repository/BGC0000879/

>  <smiles>  (1018) 
C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=CN=C2N)C(=O)N

$$$$
bactobolin
     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   -2.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    3.2893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    1.1546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -2.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 18 20  1  0
 11 21  1  0
  9 22  1  6
  8 23  1  1
  2 24  1  0
 16  6  1  0
  7 12  1  6
M  END
>  <Name>  (1019) 
bactobolin

>  <URL>  (1019) 
https://mibig.secondarymetabolites.org/repository/BGC0000961/

>  <smiles>  (1019) 
C[C@@H](C(=O)N[C@@H]1[C@@H]2[C@H]([C@@H](CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)O)N

$$$$
Spirangien A1
     RDKit          2D

 50 51  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -19.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  2 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 33 32  1  1
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  1
 37 38  1  0
 36 39  1  0
 33 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 49 50  1  0
 31  1  1  0
 31 39  1  6
M  END
>  <Name>  (1020) 
Spirangien A1

>  <URL>  (1020) 
https://mibig.secondarymetabolites.org/repository/BGC0000149/

>  <smiles>  (1020) 
O1[C@@]([C@@H](C)[C@@H](O)[C@@H](C)/C=C\C=C\C=C/C=C/C=C\[C@@H](OC)CC(O)=O)([H])[C@@H](C)C[C@H](O)[C@]21O[C@@]([H])([C@H](C)[C@H](OC)C2)[C@H](C)[C@@H](O)[C@@H](C)C/C(/C)=C/C

$$$$
Myxochromide A
     RDKit          2D

 61 62  0  0  0  0  0  0  0  0999 V2000
   -8.4120    9.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240    9.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374    8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    9.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   11.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   10.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   12.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   10.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    9.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    8.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    7.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    6.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    4.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    3.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0964   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4641    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798    6.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679    7.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722    8.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025    4.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   11.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    9.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8227   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093   12.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347   11.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   13.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   13.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   15.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   15.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   17.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   17.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   19.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   19.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   21.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   22.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   23.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   24.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   25.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   26.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   27.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   28.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 34 38  1  6
 15 39  1  1
 11 40  1  1
 40 41  2  0
 40 42  1  0
  2 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 36  3  1  0
 23 19  1  0
M  END
>  <Name>  (1021) 
Myxochromide A

>  <URL>  (1021) 
https://mibig.secondarymetabolites.org/repository/BGC0001428/

>  <smiles>  (1021) 
CN([C@H]1[C@@H](C)OC(=O)CC[C@H](NC(=O)[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C)C)C(=O)N)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C

$$$$
Rhabdopeptide 1
     RDKit          2D

 41 41  0  0  0  0  0  0  0  0999 V2000
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 28 29  1  0
 28 30  1  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 36  1  0
M  END
>  <Name>  (1022) 
Rhabdopeptide 1

>  <URL>  (1022) 
https://mibig.secondarymetabolites.org/repository/BGC0000416/

>  <smiles>  (1022) 
 CC(C)C[C@H](NC)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCCc1ccccc1

$$$$
Rhabdopeptide 2
     RDKit          2D

 42 42  0  0  0  0  0  0  0  0999 V2000
   15.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  6
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 37  1  0
M  END
>  <Name>  (1023) 
Rhabdopeptide 2

>  <URL>  (1023) 
https://mibig.secondarymetabolites.org/repository/BGC0000416/

>  <smiles>  (1023) 
CN[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)NCCC1=CC=CC=C1

$$$$
Rhabdopeptide 3
     RDKit          2D

 49 49  0  0  0  0  0  0  0  0999 V2000
   12.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  6
 13 14  1  0
 13 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  1
 28 29  1  0
 28 30  1  0
 27 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  1
 36 37  1  0
 36 38  1  0
 35 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
M  END
>  <Name>  (1024) 
Rhabdopeptide 3

>  <URL>  (1024) 
https://mibig.secondarymetabolites.org/repository/BGC0000416/

>  <smiles>  (1024) 
CN[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)NCCC1=CC=CC=C1

$$$$
Rhabdopeptide 4
     RDKit          2D

 50 50  0  0  0  0  0  0  0  0999 V2000
   21.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  6
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  1
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
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 36 37  1  1
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 37 39  1  0
 36 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
M  END
>  <Name>  (1025) 
Rhabdopeptide 4

>  <URL>  (1025) 
https://mibig.secondarymetabolites.org/repository/BGC0000416/

>  <smiles>  (1025) 
CN[C@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)NCCC1=CC=CC=C1

$$$$
Kalimantacin A
     RDKit          2D

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    9.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   11.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 18 19  2  0
 18 20  1  0
 16 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 26 39  1  0
M  END
>  <Name>  (1026) 
Kalimantacin A

>  <URL>  (1026) 
https://mibig.secondarymetabolites.org/repository/BGC0001099/

>  <smiles>  (1026) 
CC(CC=CC=CCCC(=C)CC(C)CC(=CC(=O)O)C)CC(=O)CC(CNC(=O)C(C)C(C)OC(=O)N)O

$$$$
ET-743
     RDKit          2D

 54 62  0  0  0  0  0  0  0  0999 V2000
   -9.9500    8.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8353    7.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4087    8.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940    7.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6059    5.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9177    4.3013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2489    4.9746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4535    3.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0969    9.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2116   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  6
 17 18  1  0
 18 19  2  0
 13 20  1  1
 11 21  1  6
 21 22  1  0
 22 23  1  0
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 23 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 31 37  1  0
 30 38  1  0
 38 39  1  0
 10 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
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 45 47  1  0
 42 48  1  0
 41 49  1  0
 49 50  1  0
 50 51  1  0
  4 52  1  0
  3 53  1  0
 53 54  1  0
 19  2  1  0
 18  5  1  0
 15  6  1  0
  7 12  1  6
  8 27  1  6
 43  9  1  0
 25 36  1  1
 33 28  1  0
 51 40  1  0
M  END
>  <Name>  (1027) 
ET-743

>  <URL>  (1027) 
https://mibig.secondarymetabolites.org/repository/BGC0000350/

>  <smiles>  (1027) 
CC1=C(C(=C2[C@@H]3[C@@H]4[C@H]5C6=C([C@@H](N4[C@H]([C@@H](N3C)CC2=C1)O)COC(=O)[C@@]7(CS5)C8=CC(=C(C=C8CCN7)O)OC)C9=C(C(=C6OC(=O)C)C)OCO9)O)OC

$$$$
melanin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1782    4.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4093    5.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    4.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    5.7202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    7.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 10 20  1  0
  5 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23  2  1  0
 19  3  1  0
 17  4  1  0
 16  6  1  0
 16  9  1  0
M  END
>  <Name>  (1028) 
melanin

>  <URL>  (1028) 
https://mibig.secondarymetabolites.org/repository/BGC0000912/

>  <smiles>  (1028) 
CC1=C2C3=C(C4=CNC5=C(C(=O)C(=O)C(=C45)C3=CN2)C)C(=O)C1=O

$$$$
paxilline
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   -0.9446   -5.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635  -10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635  -12.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365  -12.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374  -13.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355  -12.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865  -14.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -8.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 12 14  1  0
 12 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 20 31  1  6
 16 32  1  6
 16  2  1  0
 20  2  1  0
 11  5  1  0
 23 19  1  0
 30 21  1  0
 29 24  1  0
M  END
>  <Name>  (1029) 
paxilline

>  <URL>  (1029) 
https://mibig.secondarymetabolites.org/repository/BGC0001082/

>  <smiles>  (1029) 
C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)O

$$$$
paspaline
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
    1.2135   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635  -10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9446   -5.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365  -12.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374  -13.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355  -12.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865  -14.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 15 26  1  6
 10 27  1  1
  5 28  1  1
 28 29  1  0
 28 30  1  0
 28 31  1  0
  7  2  1  0
 11  2  1  0
 15 10  1  0
 18 14  1  0
 25 16  1  0
 24 19  1  0
M  END
>  <Name>  (1030) 
paspaline

>  <URL>  (1030) 
https://mibig.secondarymetabolites.org/repository/BGC0001082/

>  <smiles>  (1030) 
C[C@@]12CC[C@H](O[C@H]1CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C5=C(C4)C6=CC=CC=C6N5)C)C)C(C)(C)O

$$$$
13-desoxypaxilline
     RDKit          2D

 31 36  0  0  0  0  0  0  0  0999 V2000
   -0.9446   -5.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635  -10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635  -12.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365  -12.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374  -13.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355  -12.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865  -14.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  1
 12 13  1  0
 12 14  1  0
 12 15  1  0
  6 16  1  0
 16 17  1  1
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 20 31  1  6
 16  2  1  0
 20  2  1  0
 11  5  1  0
 23 19  1  0
 30 21  1  0
 29 24  1  0
M  END
>  <Name>  (1031) 
13-desoxypaxilline

>  <URL>  (1031) 
https://mibig.secondarymetabolites.org/repository/BGC0001082/

>  <smiles>  (1031) 
C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C

$$$$
paspaline B
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   -0.9446   -5.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635  -10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365  -12.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374  -13.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355  -12.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865  -14.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 11 22  1  6
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 27 28  1  0
 27 29  1  0
 27 30  1  0
  6 31  1  1
 31 32  2  0
  7  2  1  0
 11  2  1  0
 26  5  1  0
 14 10  1  0
 21 12  1  0
 20 15  1  0
M  END
>  <Name>  (1032) 
paspaline B

>  <URL>  (1032) 
https://mibig.secondarymetabolites.org/repository/BGC0001082/

>  <smiles>  (1032) 
C[C@]12CC[C@H]3[C@]([C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)(CC[C@H](O3)C(C)(C)O)C=O

$$$$
ergometrine
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -3.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138   -2.8518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 10 24  1  0
 23  8  1  0
 22 11  1  0
 21 13  1  0
 21 16  1  0
M  END
>  <Name>  (1033) 
ergometrine

>  <URL>  (1033) 
https://mibig.secondarymetabolites.org/repository/BGC0001263/

>  <smiles>  (1033) 
C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C

$$$$
ectoine
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
  7  2  1  0
M  END
>  <Name>  (1034) 
ectoine

>  <URL>  (1034) 
https://mibig.secondarymetabolites.org/repository/BGC0000859/

>  <smiles>  (1034) 
CC1=NCC[C@H](N1)C(=O)O

$$$$
Avilamycin A 
     RDKit          2D

 95105  0  0  0  0  0  0  0  0999 V2000
  -25.8732   16.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7585   15.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3319   15.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2172   14.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5290   13.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9556   12.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0703   13.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2675   11.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1528   10.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4646    8.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3499    7.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9233    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6115    9.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7262   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4143   12.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4561    8.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7061    7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2389    7.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7754    5.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7790    4.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2463    4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7098    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0801    6.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8245    5.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3155    3.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8483    2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3848    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9176    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9139    2.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3774    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8446    3.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3081    5.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3044    6.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3737    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4540   -0.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9868   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5233   -2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0561   -2.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0524   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5159    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9831    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4466    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5122    1.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9757    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5851   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0413    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    2.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6105    0.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5010    3.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    5.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    3.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    2.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -2.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6544   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1216   -3.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909   -4.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946   -5.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5270   -3.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0635   -4.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0671   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3885    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2352    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8912    8.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.7906   15.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.0200   17.2808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.5934   17.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.4787   16.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2815   19.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8550   19.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5431   21.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6578   22.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0844   21.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3963   20.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8229   19.7517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.9376   20.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1991   22.6862    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -20.3459   23.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1165   21.6058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -18.7402   18.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 12 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 20 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 30 34  1  1
 28 35  1  1
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 40 43  1  6
 43 44  1  0
 39 45  1  6
 46 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  6
 50 51  1  0
 49 52  1  0
 53 52  1  6
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  6
 57 61  1  0
 61 62  2  0
 61 63  1  0
 57 64  1  6
 56 65  1  0
 65 66  1  0
 66 67  1  0
 47 68  1  1
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 71 73  1  0
 37 74  1  6
 74 75  1  0
 75 76  1  0
 27 77  1  6
 18 78  1  1
 10 79  1  6
  4 80  1  6
  3 81  1  1
 81 82  1  0
 82 83  2  0
 82 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 88 92  1  0
 87 93  1  0
 86 94  1  0
 85 95  1  0
  7  2  1  0
 67 55  1  0
 89 84  1  0
 14  9  1  0
 23 12  1  0
 22 17  1  0
 31 26  1  0
 41 36  1  0
 51 46  1  0
 48 54  1  1
 59 53  1  0
M  END
>  <Name>  (1035) 
Avilamycin A 

>  <URL>  (1035) 
https://mibig.secondarymetabolites.org/repository/BGC0000026/

>  <smiles>  (1035) 
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](OC3(C[C@@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)C1C([C@@]([C@H](O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C

$$$$
Avilamycin C
     RDKit          2D

 95105  0  0  0  0  0  0  0  0999 V2000
  -25.8732   16.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.7585   15.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3319   15.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2172   14.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.5290   13.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.9556   12.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.0703   13.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -24.2675   11.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -23.1528   10.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4646    8.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3499    7.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9233    8.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6115    9.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7262   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4143   12.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4561    8.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7061    7.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2389    7.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7754    5.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7790    4.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2463    4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.7098    6.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0801    6.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8245    5.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3155    3.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8483    2.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3848    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9176    1.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9139    2.1983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3774    3.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8446    3.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3081    5.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3044    6.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3737    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4540   -0.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9868   -0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5233   -2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0561   -2.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0524   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5159    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9831    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4466    1.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5122    1.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9757    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5851   -1.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5814   -0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1105    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5741    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0413    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450    0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    2.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5010    3.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6544   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1216   -3.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909   -4.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1946   -5.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236   -5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5270   -3.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0635   -4.6227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0671   -5.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3885    0.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2352    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.8912    8.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -20.4787   16.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2815   19.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8550   19.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5431   21.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.6578   22.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.0844   21.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3963   20.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.7402   18.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 12 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  6
 20 25  1  1
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 32 33  1  0
 30 34  1  1
 28 35  1  1
 36 35  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 40 43  1  6
 43 44  1  0
 39 45  1  6
 46 45  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  6
 50 51  1  0
 49 52  1  0
 53 52  1  6
 53 54  1  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  1  6
 57 61  1  0
 61 62  1  0
 61 63  1  0
 57 64  1  6
 56 65  1  6
 65 66  1  0
 66 67  1  0
 47 68  1  1
 68 69  1  0
 69 70  2  0
 69 71  1  0
 71 72  1  0
 71 73  1  0
 37 74  1  6
 74 75  1  0
 75 76  1  0
 27 77  1  6
 18 78  1  1
 10 79  1  6
  4 80  1  6
  3 81  1  1
 81 82  1  0
 82 83  2  0
 82 84  1  0
 84 85  2  0
 85 86  1  0
 86 87  2  0
 87 88  1  0
 88 89  2  0
 89 90  1  0
 90 91  1  0
 88 92  1  0
 87 93  1  0
 86 94  1  0
 85 95  1  0
  7  2  1  0
 55 67  1  1
 89 84  1  0
 14  9  1  0
 23 12  1  0
 22 17  1  0
 31 26  1  0
 41 36  1  0
 51 46  1  0
 48 54  1  1
 59 53  1  0
M  END
>  <Name>  (1036) 
Avilamycin C

>  <URL>  (1036) 
https://mibig.secondarymetabolites.org/repository/BGC0000026/

>  <smiles>  (1036) 
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](OC3(C[C@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@]([C@H](O9)C)(C(C)O)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C

$$$$
Didemnin B
     RDKit          2D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -8.2168   13.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3856   11.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   12.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2229   13.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   10.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   11.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   11.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   11.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925   12.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   10.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628   10.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    8.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    9.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371    7.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    6.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    5.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    4.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    2.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6364    0.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6742   -0.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3711    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4848    2.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1152    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4803    5.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4393    7.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    8.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3543    9.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812    9.7628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9192    7.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8711    6.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5535    4.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3510    6.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3030    5.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7829    5.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7348    4.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3108    6.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8790    7.8044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3777    7.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9271    8.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4472    8.7189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4551   10.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6295   11.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5655   12.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9695   12.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9013   10.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0734    9.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0313    8.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4701   10.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6422    9.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6946   11.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943    5.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6909    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2823    2.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7718    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6699    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0786   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5891   -0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1594    1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7508    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    3.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757    2.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909    4.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920    7.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162   11.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   10.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   12.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 24  1  1
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 34 38  1  6
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  1
 42 43  1  0
 43 44  1  0
 43 45  1  0
 41 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 50 48  1  1
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 57 59  1  0
 33 60  1  6
 29 61  1  1
 61 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 65 68  1  0
 68 69  1  0
 28 70  1  0
 18 71  1  1
 71 72  1  0
 72 73  1  0
 72 74  1  0
 14 75  1  6
 11 76  1  1
 76 77  1  0
 76 78  1  0
  6 79  1  1
  5 37  1  6
 25 21  1  0
 54 50  1  0
 67 62  1  0
M  END
>  <Name>  (1037) 
Didemnin B

>  <URL>  (1037) 
https://mibig.secondarymetabolites.org/repository/BGC0000985/

>  <smiles>  (1037) 
CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O

$$$$
APE Vf
     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   19.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
  8 25  2  0
 25  2  1  0
M  END
>  <Name>  (1038) 
APE Vf

>  <URL>  (1038) 
https://mibig.secondarymetabolites.org/repository/BGC0000837/

>  <smiles>  (1038) 
CC1=C(O)C(C)=CC(/C=C/C=C/C=C/C=C/C=C/C=C/C(OC)=O)=C1

$$$$
ECO-02301
     RDKit          2D

 92 93  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   23.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   24.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   25.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   27.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   28.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   29.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   31.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   32.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   33.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   35.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   36.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   37.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   38.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   38.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   40.2702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   41.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101   42.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   43.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   43.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   41.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   40.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773   43.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   19.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   19.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2500   19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7500   19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5000   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0000   20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7500   22.0836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5000   20.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500   19.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 43 48  1  0
 24 49  1  0
 21 50  1  0
  9 51  1  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 76 81  1  0
 74 82  1  0
 70 83  1  0
 68 84  1  0
 66 85  1  0
 64 86  1  0
 60 87  1  0
 58 88  1  0
 56 89  1  0
  5 90  1  1
  4 91  1  1
  3 92  1  6
  7  2  1  0
 46 42  1  0
M  END
>  <Name>  (1039) 
ECO-02301

>  <URL>  (1039) 
https://mibig.secondarymetabolites.org/repository/BGC0000052/

>  <smiles>  (1039) 
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(C/C=C/C=C/C=C/C=C/C=C/C(C(C)C(C(C)/C=C/CC/C=C/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O)O)C(C)C(=O)CC(CC(CC(/C=C/CC(CC(CC(CC(/C=C/CC(CC(CCCN)O)O)O)O)O)O)O)O)O)O)O)O

$$$$
phenalamide
     RDKit          2D

 36 36  0  0  0  0  0  0  0  0999 V2000
   21.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
M  END
>  <Name>  (1040) 
phenalamide

>  <URL>  (1040) 
https://mibig.secondarymetabolites.org/repository/BGC0001394/

>  <smiles>  (1040) 
CC(CO)NC(=O)C(\C)=C\C=C\C=C\C=C\C(\C)=C\C(C)C(O)C(\C)=C\C(C)CCC1=CC=CC=C1

$$$$
capsular polysaccharide
     RDKit          2D

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.8479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -1.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  1  0
  8 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 20 21  1  0
 17 22  1  6
 16 23  1  6
 15 24  1  1
  7 25  1  1
  7 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
  6 31  1  0
  6 32  1  0
 10  5  1  0
 19 14  1  0
M  END
>  <Name>  (1041) 
capsular polysaccharide

>  <URL>  (1041) 
https://mibig.secondarymetabolites.org/repository/BGC0000751/

>  <smiles>  (1041) 
CCCO[C@@H]1C([C@]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)(O)OP(=O)(O)O)(O)O

$$$$
yersiniabactin
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.8113  -15.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012  -14.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978  -15.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125  -14.1053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6024  -12.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1106  -12.8918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524  -11.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534  -10.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515  -12.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024  -10.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -8.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -8.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -7.2139    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -7.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024  -10.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278  -13.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425  -14.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397  -12.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 14  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 19 27  1  0
 10 28  1  1
  2 29  1  0
 29 30  2  0
 29 31  1  0
  6  2  1  0
 15 11  1  0
 27 16  1  0
 20 25  1  0
M  END
>  <Name>  (1042) 
yersiniabactin

>  <URL>  (1042) 
https://mibig.secondarymetabolites.org/repository/BGC0001055/

>  <smiles>  (1042) 
C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CS/C(=C/4\C=CC=CC4=O)/N3)O)C(=O)O

$$$$
zorbamycin
     RDKit          2D

 97102  0  0  0  0  0  0  0  0999 V2000
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9918    2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037    0.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0046    0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.2278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   15.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   19.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   21.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454   21.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601   20.8559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240   21.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   20.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377   21.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   23.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   23.1869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7685   20.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   22.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759   22.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7796   23.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2468   23.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7103   21.8406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2505   24.3819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000   14.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 91 92  1  0
 92 93  2  0
 92 94  1  0
 83 95  1  1
  4 96  1  1
  3 97  1  6
  7  2  1  0
 14 10  1  0
 39 35  1  0
 44 40  1  0
 66 61  1  0
 87 82  1  0
M  END
>  <Name>  (1043) 
zorbamycin

>  <URL>  (1043) 
https://mibig.secondarymetabolites.org/repository/BGC0001058/

>  <smiles>  (1043) 
C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H](C2=CN=CN2)[C@@H](C(=O)N[C@H](CCO)[C@H]([C@H](C)C(=O)N[C@H](C(=O)NCCC3=N[C@H](CS3)C4=NC(=CS4)C(=O)NCCC(=N)N)C(C)(C)O)O)NC(=O)C5=C(C(=NC(=N5)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)N)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)N)O)O)O

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (1044) 
carotenoid

>  <URL>  (1044) 
https://mibig.secondarymetabolites.org/repository/BGC0000634/

>  <smiles>  (1044) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
kanamycin
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  5  8  1  6
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  1
 15 16  1  0
 12 17  1  6
 11 18  1  1
 10 19  1  6
  4 20  1  1
  3 21  1  6
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  1
 28 29  1  0
 25 30  1  6
 24 31  1  1
 23 32  1  6
  2 33  1  1
  6  1  1  0
 14  9  1  0
 27 22  1  0
M  END
>  <Name>  (1045) 
kanamycin

>  <URL>  (1045) 
https://mibig.secondarymetabolites.org/repository/BGC0000705/

>  <smiles>  (1045) 
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N

$$$$
Warkmycin CS1
     RDKit          2D

 71 78  0  0  0  0  0  0  0  0999 V2000
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -0.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  3  5  2  0
  2  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  1  6
 11 10  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 13 16  1  0
 16 17  1  1
 11 18  1  0
 18 19  1  0
 19 20  1  1
  8 21  1  6
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  9  5  1  0
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 51 33  1  0
 43 38  1  0
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M  END
>  <Name>  (1046) 
Warkmycin CS1

>  <URL>  (1046) 
https://mibig.secondarymetabolites.org/repository/BGC0001438/

>  <smiles>  (1046) 
O[C@H](C(C)=C1)[C@@]2(O)[C@]([C@@]1([H])O[C@H](C[C@@H](OC)[C@@H]3O)O[C@H]3C)(O)C4=C(C(C(C(O)=C5[C@@H](C[C@@H](O[C@H]6C[C@]([C@H](O[C@@H]7O[C@@H]([C@H](CC7)OC(N)=O)C)[C@@H](C)O6)(C)O)[C@@H]8O)O[C@@H]8C)=C(C=C5)C4=O)=O)[C@H](O)[C@@H]2OC(C)=O

$$$$
Warkmycin CS2
     RDKit          2D

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M  END
>  <Name>  (1047) 
Warkmycin CS2

>  <URL>  (1047) 
https://mibig.secondarymetabolites.org/repository/BGC0001438/

>  <smiles>  (1047) 
O=C1C(C(O)=C2[C@@H](C[C@@H](O[C@H]3C[C@]([C@H](O[C@@H]4O[C@@H]([C@H](CC4)OC(N)=O)C)[C@@H](C)O3)(C)O)[C@@H]5O)O[C@@H]5C)=C(C=C2)C(C6=C1[C@H](O)[C@H](OC(C)=O)[C@]([C@H](OC(C)=O)C(C)=C7)(O)[C@@]6(O)[C@@]7([H])O[C@H](C[C@@H](OC)[C@@H]8O)O[C@H]8C)=O

$$$$
epidermin
     RDKit          2D

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M  END
>  <Name>  (1048) 
epidermin

>  <URL>  (1048) 
https://mibig.secondarymetabolites.org/repository/BGC0000508/

>  <smiles>  (1048) 
CCC(C)C1C(=O)NC(CSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CCCCN)NC(=O)C(C)NC(=O)C(C(C)CC)N)C(=O)NC3C(SCC(NC(=O)CNC(=O)C4CCCN4C3=O)C(=O)NC(C)C(=O)NC(CCCCN)C(=O)N/C(=C\C)/C(=O)NCC(=O)NC5CSCC6C(=O)N/C=C\SCC(C(=O)NC(C(=O)N6)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC5=O)CC8=CC=CC=C8)CC(=O)N)C

$$$$
viguiepinol
     RDKit          2D

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M  END
>  <Name>  (1049) 
viguiepinol

>  <URL>  (1049) 
https://mibig.secondarymetabolites.org/repository/BGC0000286/

>  <smiles>  (1049) 
C[C@@]12CC[C@@H](C([C@H]1CC[C@@H]3C2=CC[C@](C3)(C)C=C)(C)C)O

$$$$
spinosad
     RDKit          2D

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 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 32 36  1  0
 36 37  1  0
 31 38  1  0
 38 39  1  0
 30 40  1  0
  8 41  1  0
  7 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 46 50  1  0
 50 51  1  0
 50 52  1  0
 19  3  1  0
 15 11  1  0
 23 13  1  0
 26 22  1  0
 33 28  1  0
 48 43  1  0
M  END
>  <Name>  (1050) 
spinosad

>  <URL>  (1050) 
https://mibig.secondarymetabolites.org/repository/BGC0000148/

>  <smiles>  (1050) 
CCC1CCCC(C(C(=O)C2CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5CC(C(C(C5OC)OC)OC)C)C)OC6CCC(C(O6)C)N(C)C

$$$$
capsular polysaccharide
     RDKit          2D

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.8479    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -1.9970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511    0.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  1  0
  8 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 20 21  1  0
 17 22  1  6
 16 23  1  6
 15 24  1  1
  7 25  1  1
  7 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
  6 31  1  0
  6 32  1  0
 10  5  1  0
 19 14  1  0
M  END
>  <Name>  (1051) 
capsular polysaccharide

>  <URL>  (1051) 
https://mibig.secondarymetabolites.org/repository/BGC0000750/

>  <smiles>  (1051) 
CCCO[C@@H]1C([C@]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)(O)OP(=O)(O)O)(O)O

$$$$
melleolide F
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1052) 
melleolide F

>  <URL>  (1052) 
https://mibig.secondarymetabolites.org/repository/BGC0001401/

>  <smiles>  (1052) 


$$$$
6'-Chloromelleolide F
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.8984    8.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    9.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   10.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   11.4719    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   11.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   13.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   10.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    9.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    8.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    8.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    7.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    6.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    6.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    3.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    4.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 10  2  1  0
 29 14  1  0
 29 16  1  0
 24 18  1  0
M  END
>  <Name>  (1053) 
6'-Chloromelleolide F

>  <URL>  (1053) 
https://mibig.secondarymetabolites.org/repository/BGC0001401/

>  <smiles>  (1053) 
Cc1c(Cl)c(O)cc(O)c1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=C(CO)C12O

$$$$
6'-Bromomelleolide F
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -0.8984    8.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    9.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2811   10.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   11.4719    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   11.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606   13.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8756   10.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    9.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    8.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    8.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    7.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    6.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    6.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    3.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    4.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 10  2  1  0
 29 14  1  0
 29 16  1  0
 24 18  1  0
M  END
>  <Name>  (1054) 
6'-Bromomelleolide F

>  <URL>  (1054) 
https://mibig.secondarymetabolites.org/repository/BGC0001401/

>  <smiles>  (1054) 
Cc1c(Br)c(O)cc(O)c1C(=O)OC1CC2(C)C3CC(C)(C)CC3C=C(CO)C12O

$$$$
ambruticin
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    9.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490    9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   11.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990   11.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2990   13.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    7.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    7.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   10.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  2  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  2  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 26 27  1  0
 27 28  2  0
 27 29  1  0
 22 30  1  6
 21 31  1  1
 16 32  1  1
  9 33  1  0
  4 34  1  0
  8  3  1  0
 17 15  1  0
 25 20  1  0
M  END
>  <Name>  (1055) 
ambruticin

>  <URL>  (1055) 
https://mibig.secondarymetabolites.org/repository/BGC0000014/

>  <smiles>  (1055) 
CC[C@@H]1C(=CC[C@@H](O1)/C(=C/[C@H](C)/C=C/[C@H]2[C@H]([C@@H]2/C=C/[C@H]3[C@@H]([C@H](C[C@H](O3)CC(=O)O)O)O)C)/C)C

$$$$
lasalocid
     RDKit          2D

 43 44  0  0  0  0  0  0  0  0999 V2000
    4.6168   -7.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -6.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -5.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -3.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -5.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471   -3.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187   -6.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086   -7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104   -6.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0921   -7.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839   -7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820   -8.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3637   -9.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536  -11.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353  -12.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0252  -13.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334  -14.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517  -12.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618  -11.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233  -15.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9068  -15.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271  -12.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7372  -10.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0087  -13.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8206   -4.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0087    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 14 20  1  0
  5 21  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 34 37  1  0
 33 38  1  0
 32 39  1  0
 39 40  2  0
 39 41  1  0
 26 42  1  0
  8  4  1  0
 16 11  1  0
 36 31  1  0
M  CHG  2  41  -1  43   1
M  END
>  <Name>  (1056) 
lasalocid

>  <URL>  (1056) 
https://mibig.secondarymetabolites.org/repository/BGC0000086/

>  <smiles>  (1056) 
CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)[O-])O.[Na+]

$$$$
ravidomycin
     RDKit          2D

 41 45  0  0  0  0  0  0  0  0999 V2000
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 10 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  2  0
 15 32  1  0
 32 33  1  0
  5 34  1  1
  4 35  1  6
 35 36  1  0
 35 37  1  0
  3 38  1  6
 38 39  1  0
 39 40  2  0
 39 41  1  0
  7  2  1  0
 13  8  1  0
 18  9  1  0
 27 17  1  0
 27 22  1  0
M  END
>  <Name>  (1057) 
ravidomycin

>  <URL>  (1057) 
https://mibig.secondarymetabolites.org/repository/BGC0000263/

>  <smiles>  (1057) 
C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)C2=C3C(=C(C=C2)O)C(=CC4=C3OC(=O)C5=CC(=CC(=C54)OC)C=C)OC)O)N(C)C)OC(=O)C

$$$$
rebeccamycin
     RDKit          2D

 39 45  0  0  0  0  0  0  0  0999 V2000
   -8.0346   -3.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9199   -4.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277   -9.2513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   -1.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9843   -0.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  7 10  1  6
  6 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 13 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 27 30  1  0
 22 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
  4 38  1  1
 38 39  1  0
  8  3  1  0
 20 11  1  0
 17 12  2  0
 32 19  1  0
 29 21  1  0
 28 23  1  0
 36 31  1  0
M  END
>  <Name>  (1058) 
rebeccamycin

>  <URL>  (1058) 
https://mibig.secondarymetabolites.org/repository/BGC0000821/

>  <smiles>  (1058) 
CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)n2c3c(cccc3Cl)c4c2c5c(c6cccc(c6[nH]5)Cl)c7c4C(=O)NC7=O)CO

$$$$
U-68204
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0788    2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297   -1.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729    0.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201   -3.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  2  0
 12 13  1  0
  3 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 12  3  1  0
M  END
>  <Name>  (1059) 
U-68204

>  <URL>  (1059) 
https://mibig.secondarymetabolites.org/repository/BGC0001354/

>  <smiles>  (1059) 
CC[C@@]1(SC(=O)C(CC(N)=O)=C1O)\C=C(/C)C=C

$$$$
pentabromopseudilin
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218    1.6317    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -1.6317    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182   -2.6401    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 11 15  1  0
 10 16  1  0
  2 17  1  0
  6  1  1  0
 13  9  1  0
M  END
>  <Name>  (1060) 
pentabromopseudilin

>  <URL>  (1060) 
https://mibig.secondarymetabolites.org/repository/BGC0000891/

>  <smiles>  (1060) 
C1=C(C=C(C(=C1Br)O)C2=C(C(=C(N2)Br)Br)Br)Br

$$$$
cystothiazole A
     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -3.5952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724   -1.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041   -1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041   -3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
  3 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 10  6  1  0
 15 11  1  0
M  END
>  <Name>  (1061) 
cystothiazole A

>  <URL>  (1061) 
https://mibig.secondarymetabolites.org/repository/BGC0000982/

>  <smiles>  (1061) 
C[C@H]([C@H](/C=C/C1=CSC(=N1)C2=CSC(=N2)C(C)C)OC)/C(=C\C(=O)OC)/OC

$$$$
tallysomycin A
     RDKit          2D

119125  0  0  0  0  0  0  0  0999 V2000
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    6.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817    3.9826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218    6.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218    8.3278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9484    8.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8301    7.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9484    6.3643    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4119   10.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4082   11.3327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8791   10.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3426   11.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8099   12.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2734   13.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7406   14.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2041   15.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6714   15.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6751   14.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1349   17.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6021   17.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0656   18.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5329   19.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.9964   20.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4636   20.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9271   22.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.3943   22.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.8579   24.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.3251   24.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7443   12.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1101   -6.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954   -7.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963   -6.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -5.3529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4697   -4.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -2.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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109113  1  0
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 54116  1  0
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  3119  1  0
  7  2  1  0
 15 11  1  0
 20 16  1  0
 66 62  1  0
 73 68  1  0
 84 79  1  0
101 96  1  0
M  END
>  <Name>  (1062) 
tallysomycin A

>  <URL>  (1062) 
https://mibig.secondarymetabolites.org/repository/BGC0001048/

>  <smiles>  (1062) 
CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCC(CC(=O)NCCCNCCCCN)N)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N

$$$$
galbonolide A
     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
    5.6205    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838   -4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015   -2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    4.7484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    3.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2135    4.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367   -3.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3881   -2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  1
 13 21  1  0
 21 22  1  0
 13 23  1  0
 11 24  1  0
 24 25  1  0
  9 26  1  6
  4 27  1  0
 19  3  1  0
M  END
>  <Name>  (1063) 
galbonolide A

>  <URL>  (1063) 
https://mibig.secondarymetabolites.org/repository/BGC0000065/

>  <smiles>  (1063) 
CC[C@H]1/C(=C/C(=C)C[C@@H](/C=C(/CC(C(=O)[C@H](C(=O)O1)C)(CO)O)\OC)C)/C

$$$$
nocathiacin
     RDKit          2D

105115  0  0  0  0  0  0  0  0999 V2000
   -1.3886   10.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    9.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   10.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5711    9.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    8.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581    7.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1768    7.9344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7422    5.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5750    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6854   -0.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2182    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6081    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934    3.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7228    3.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7228    4.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491    6.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678    6.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1066    6.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    7.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0219    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3209    4.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3209    3.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0219    2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3263   -9.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5452    3.4334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3755   12.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3209    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  6
  9 10  1  0
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 31 32  1  0
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 30 35  1  0
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  4 94  1  6
  4 95  1  0
  3 96  1  1
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 99100  2  0
 99101  1  0
101102  1  0
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 99105  1  0
  7  2  1  0
 49 53  1  0
 70 66  1  0
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 10 28  1  1
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 16 12  1  0
 39 25  1  0
 38 29  1  0
 45 41  1  0
 65 46  1  0
M  END
>  <Name>  (1064) 
nocathiacin

>  <URL>  (1064) 
https://mibig.secondarymetabolites.org/repository/BGC0000608/

>  <smiles>  (1064) 
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@H]2[C@@H]3[C@H]4C5=NC(=CS5)C(=O)N[C@@H](COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6O)C8=NC(=CS8)C9=N/C(=C/1\NC(=CS1)C(=O)NC(=C)C(=O)N)/C(=O)C=C9C1=NC(=CS1)C(=O)N[C@H](C(=O)N/C(=C(\C)/OC)/C1=NC(=CS1)C(=O)N4)[C@@H](C)O)(C)O)N(C)C.C(=O)(C(F)(F)F)O

$$$$
Gliotoxin
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -4.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303   -3.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -5.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974   -2.4540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1110   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3245   -4.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  1
 19 20  1  0
 11 21  1  1
 16  2  1  0
 13  5  1  0
 18  5  1  0
 12  7  1  6
M  END
>  <Name>  (1065) 
Gliotoxin

>  <URL>  (1065) 
https://mibig.secondarymetabolites.org/repository/BGC0000361/

>  <smiles>  (1065) 
CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O

$$$$
Bisdethiobis(methylthio)gliotoxin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1066) 
Bisdethiobis(methylthio)gliotoxin

>  <URL>  (1066) 
https://mibig.secondarymetabolites.org/repository/BGC0000361/

>  <smiles>  (1066) 


$$$$
Cylindrocyclophane D
     RDKit          2D

 48 50  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7386    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3102    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1803    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6709   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1438   -0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6344    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1073    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5979    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7423   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3886   -3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7812   -4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6567   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776   -2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9067   -4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5530   -6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2198   -6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7104   -8.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1833   -8.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6739   -9.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1656   -7.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469   -7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  1
 44 45  1  0
 45 46  1  0
 46 47  1  0
  7 48  2  0
 48  2  1  0
 43  3  1  0
 31 27  2  0
M  END
>  <Name>  (1067) 
Cylindrocyclophane D

>  <URL>  (1067) 
https://mibig.secondarymetabolites.org/repository/BGC0001064/

>  <smiles>  (1067) 
OC1=C2C(O)=CC([C@H](OC(C)=O)[C@@H](C)CCCC[C@H](CCCC)C(C(O)=C3)=C(O)C=C3[C@H](OC(C)=O)[C@@H](C)CCCC[C@@H]2CCCC)=C1

$$$$
Cylindrocyclophane E
     RDKit          2D

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819    4.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8090    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184    6.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1733    3.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7386    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3102    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1803    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6709   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1438   -0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6344    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1073    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5979    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7423   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3886   -3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7812   -4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6567   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776   -2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9067   -4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5530   -6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2198   -6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469   -7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  1  0
 42 43  1  0
  7 44  2  0
 44  2  1  0
 39  3  1  0
 31 27  2  0
M  END
>  <Name>  (1068) 
Cylindrocyclophane E

>  <URL>  (1068) 
https://mibig.secondarymetabolites.org/repository/BGC0001064/

>  <smiles>  (1068) 
OC1=C2C(O)=CC([C@H](OC(C)=O)[C@@H](C)CCCC[C@H](CCCC)C(C(O)=C3)=C(O)C=C3C[C@@H](C)CCCC[C@@H]2CCCC)=C1

$$$$
Cylindrocyclophane F
     RDKit          2D

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    3.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    4.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7386    3.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1311    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3102    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1803    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6709   -0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1438   -0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6344    0.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1073    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5979    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7423   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3886   -3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7812   -4.3161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6386   -5.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6567   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4776   -2.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9067   -4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5530   -6.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2198   -6.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469   -7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8183   -8.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2537   -6.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880   -4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -3.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -4.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  1
 36 37  1  0
 37 38  1  0
 38 39  1  0
  7 40  2  0
 40  2  1  0
 35  3  1  0
 27 23  2  0
M  END
>  <Name>  (1069) 
Cylindrocyclophane F

>  <URL>  (1069) 
https://mibig.secondarymetabolites.org/repository/BGC0001064/

>  <smiles>  (1069) 
OC1=C2C(O)=CC(C[C@@H](C)CCCC[C@H](CCCC)C(C(O)=C3)=C(O)C=C3C[C@@H](C)CCCC[C@@H]2CCCC)=C1

$$$$
cyclosporin
     RDKit          2D

 85 85  0  0  0  0  0  0  0  0999 V2000
   10.1401   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
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 15 16  1  0
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 47 48  1  0
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 51 52  2  0
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 47 54  1  6
 42 55  1  0
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 38 59  1  0
 35 60  1  0
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 34 64  1  0
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  6 85  1  0
 46  3  1  0
M  END
>  <Name>  (1070) 
cyclosporin

>  <URL>  (1070) 
https://mibig.secondarymetabolites.org/repository/BGC0000334/

>  <smiles>  (1070) 
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C

$$$$
Arthrofactin A
     RDKit          2D

 95 95  0  0  0  0  0  0  0  0999 V2000
   23.9486   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4486   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (1071) 
Arthrofactin A

>  <URL>  (1071) 
https://mibig.secondarymetabolites.org/repository/BGC0000305/

>  <smiles>  (1071) 
CCCCCCC[C@H](O)CC(N[C@@H](C(N[C@@H](C(N[C@H]([C@H](OC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](CO)NC(C(CC(C)C)N1)=O)=O)[C@@H](C)CC)=O)[C@@H](C)CC)=O)CC(O)=O)=O)C)C(N[C@@H](C(N[C@H](CC(C)C)C(N[C@H](CO)C1=O)=O)=O)CC(C)C)=O)=O)CC(O)=O)=O)CC(C)C)=O

$$$$
anabaenopeptin
     RDKit          2D

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M  END
>  <Name>  (1072) 
anabaenopeptin

>  <URL>  (1072) 
https://mibig.secondarymetabolites.org/repository/BGC0000302/

>  <smiles>  (1072) 
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCC2=CC=C(C=C2)O)C)C(C)C)NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CC3=CC=CC=C3

$$$$
decaplanin
     RDKit          2D

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M  END
>  <Name>  (1073) 
decaplanin

>  <URL>  (1073) 
https://mibig.secondarymetabolites.org/repository/BGC0001460/

>  <smiles>  (1073) 
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC=C(O4)C=C1)OC1CC(C(C(O1)C)O)(C)N)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)O)O)O

$$$$
balhimycin
     RDKit          2D

101110  0  0  0  0  0  0  0  0999 V2000
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 80 75  1  0
M  END
>  <Name>  (1074) 
balhimycin

>  <URL>  (1074) 
https://mibig.secondarymetabolites.org/repository/BGC0000311/

>  <smiles>  (1074) 
CC1C(=O)C(CC(O1)OC2C3C(=O)NC(C4=CC(=CC(=C4C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)OC9C(C(C(C(O9)CO)O)O)O)OC1=C(C=C2C=C1)Cl)O)O)O)C(=O)O)(C)N

$$$$
vicenistatin
     RDKit          2D

 36 37  0  0  0  0  0  0  0  0999 V2000
    6.2943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8787   -2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7943    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6997    5.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    2.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922    3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    1.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1010    0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5276    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6423    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3304   -1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9038   -1.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7891   -0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5920   -2.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4451   -2.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1333   -3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0689    0.8647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0922   -3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 14 23  1  1
 13 24  1  6
 25 24  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  6
 28 32  1  1
 32 33  1  0
 27 34  1  1
 10 35  1  0
  8 36  1  0
 22  2  1  0
 30 25  1  0
M  END
>  <Name>  (1075) 
vicenistatin

>  <URL>  (1075) 
https://mibig.secondarymetabolites.org/repository/BGC0000167/

>  <smiles>  (1075) 
C[C@H]1CC/C=C/C=C(/C/C(=C/C[C@@H]([C@H](/C=C/C=C/C(=O)NC1)C)O[C@H]2C[C@@H]([C@@H]([C@H](O2)C)NC)O)/C)\C

$$$$
Polyketomycin
     RDKit          2D

 62 68  0  0  0  0  0  0  0  0999 V2000
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1595   -5.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4895   -5.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
  8 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 11 24  1  0
 24 25  1  1
 24 26  1  0
  4 27  1  0
 27 28  1  6
 27 29  1  0
  1 30  1  6
 31 30  1  1
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 34 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 51 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  2  0
 59 60  1  0
 60 61  1  0
 61 62  1  1
 29  1  1  0
 61 31  1  0
 26  6  1  0
 61 40  1  0
 22 15  1  0
 59 44  1  0
 56 47  2  0
M  END
>  <Name>  (1076) 
Polyketomycin

>  <URL>  (1076) 
https://mibig.secondarymetabolites.org/repository/BGC0001061/

>  <smiles>  (1076) 
[H][C@@]1(CC[C@]([H])(O[C@H]2C[C@@](C)(O)[C@H](OC(=O)c3c(C)ccc(C)c3O)[C@H](C)O2)[C@@H](C)O1)O[C@@H]1C(=O)\C(=C(\C)O)C(=O)[C@@]2(O)C(=O)c3c(O)c4C(=O)C=C(OC)C(=O)c4c(C)c3C[C@@]12O

$$$$
fusarubin
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
  5 21  1  0
  2 22  1  0
 19  2  1  0
 17  4  1  0
 12  6  1  0
M  END
>  <Name>  (1077) 
fusarubin

>  <URL>  (1077) 
https://mibig.secondarymetabolites.org/repository/BGC0001242/

>  <smiles>  (1077) 
CC1(CC2=C(C3=C(C(=O)C=C(C3=O)OC)C(=C2CO1)O)O)O

$$$$
rimocidin
     RDKit          2D

 54 56  0  0  0  0  0  0  0  0999 V2000
   -9.3422  -13.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5922  -12.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0922  -12.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422  -11.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622  -11.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817  -12.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865  -12.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637  -11.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041  -10.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -9.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -8.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9105   -6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -5.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708   -4.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1663   -1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9554   -3.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3727   -4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4331   -6.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1331   -7.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4900   -9.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7578  -10.1037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5414  -10.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5559   -8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6786   -7.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9282   -6.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    1.5896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -0.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -3.5311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -5.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0391   -6.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4619   -6.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7620   -5.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392   -4.0508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1848   -4.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5847   -7.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -8.4599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -6.8007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 31 35  1  1
 35 36  1  0
 30 37  1  6
 23 38  1  6
 20 39  1  1
 18 40  1  6
 17 41  1  1
 41 42  2  0
 41 43  1  0
 14 44  1  1
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  6
 48 52  1  1
 47 53  1  6
 46 54  1  6
 34  4  1  0
 21 16  1  0
 50 45  1  0
M  END
>  <Name>  (1078) 
rimocidin

>  <URL>  (1078) 
https://mibig.secondarymetabolites.org/repository/BGC0000138/

>  <smiles>  (1078) 
CCC[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](CCCC(=O)C[C@H]([C@@H](C(=O)O1)CC)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

$$$$
Myxoprincomide-c506
     RDKit          2D

 71 71  0  0  0  0  0  0  0  0999 V2000
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510  -15.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490  -13.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 51 53  1  0
 53 54  2  0
 46 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 58 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  2  0
 69 71  1  0
 54 48  1  0
M  END
>  <Name>  (1079) 
Myxoprincomide-c506

>  <URL>  (1079) 
https://mibig.secondarymetabolites.org/repository/BGC0000393/

>  <smiles>  (1079) 
CNC(CO)C(=O)NC(CC(C)C)C(=O)NC(C(O)(C)C)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)C(=O)NC(CO)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCN)CC(=O)NC(C)C(=O)O

$$$$
xiamycin A
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.9542   -3.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -5.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516   -6.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -7.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -7.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -8.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -8.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542  -10.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986   -8.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   -7.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  6 23  1  6
  6 24  1  0
 24 25  2  0
 24 26  1  0
  5 27  1  6
  7  2  1  0
 11  2  1  0
 22 10  1  0
 21 13  1  0
 19 14  1  0
M  END
>  <Name>  (1080) 
xiamycin A

>  <URL>  (1080) 
https://mibig.secondarymetabolites.org/repository/BGC0000666/

>  <smiles>  (1080) 
C[C@]12CC[C@@H]([C@@]([C@@H]1CCC3=C2C=C4C5=CC=CC=C5NC4=C3)(C)C(=O)O)O

$$$$
JBIR-100
     RDKit          2D

 48 49  0  0  0  0  0  0  0  0999 V2000
    5.3444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333   -3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5192   -4.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7150   -5.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4018   -4.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.2049   -3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5930   -5.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0916   -5.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2828   -7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9754   -8.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1695   -9.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4740   -8.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7790   -3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 17 20  1  0
 15 21  1  0
 13 22  1  0
  9 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
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 29 30  1  0
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 31 37  1  0
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 43 44  2  0
 43 45  1  0
 28 46  1  0
 25 47  1  0
  4 48  1  0
 18  2  1  0
 33 28  1  0
M  END
>  <Name>  (1081) 
JBIR-100

>  <URL>  (1081) 
https://mibig.secondarymetabolites.org/repository/BGC0001348/

>  <smiles>  (1081) 
CC1C/C(=C/C=C\CC(OC(=O)/C(=C\C(=C\C(C1O)C)\C)/C)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)/C=C/C(=O)O)O)O)/C

$$$$
heme D1
     RDKit          2D

 53 52  0  0  0  0  0  0  0  0999 V2000
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   -0.1459    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    5.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860    6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7760    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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 13 14  1  0
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 40 47  1  0
  7 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 33  6  1  0
 34  8  1  0
 41 10  1  0
 18 14  1  0
 31 26  1  0
M  CHG  8   1   1   2   1   3   1   4   1  23  -1  24  -1  34  -1  39  -1
M  CHG  3  46  -1  52  -1  53   2
M  END
>  <Name>  (1082) 
heme D1

>  <URL>  (1082) 
https://mibig.secondarymetabolites.org/repository/BGC0000905/

>  <smiles>  (1082) 
[H+].[H+].[H+].[H+].CC1=C(C2=CC3=NC(=CC4=NC(=C(C4(C)CC(=O)[O-])[O-])C=C5C(C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)[O-])C(=C3/C=C/C(=O)[O-])C)CCC(=O)[O-].[Fe+2]

$$$$
surfactin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1083) 
surfactin

>  <URL>  (1083) 
https://mibig.secondarymetabolites.org/repository/BGC0000433/

>  <smiles>  (1083) 


$$$$
Promysalin
     RDKit          2D

 34 35  0  0  0  0  0  0  0  0999 V2000
   -1.2820   -1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -2.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -3.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164   -2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2930    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2967    2.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8332    4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
  4 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  2  0
 25 24  1  0
 33 27  1  0
M  END
>  <Name>  (1084) 
Promysalin

>  <URL>  (1084) 
https://mibig.secondarymetabolites.org/repository/BGC0000921/

>  <smiles>  (1084) 
O=C(OC(CCCCCC(O)C(N)=O)CCCCCC)C(CC=C1)N1C(C2=C(O)C=CC=C2)=O

$$$$
enterobactin
     RDKit          2D

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    5.1076   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0047   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0047   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057   -4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4067   -3.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3038   -1.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7057    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 20 26  1  0
  7 27  1  6
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 32 36  1  0
 31 37  1  0
  2 38  1  6
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 43 47  1  0
 42 48  1  0
 15  1  1  0
 24 19  1  0
 35 30  1  0
 46 41  1  0
M  END
>  <Name>  (1085) 
enterobactin

>  <URL>  (1085) 
https://mibig.secondarymetabolites.org/repository/BGC0000343/

>  <smiles>  (1085) 
C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)O)NC(=O)C4=C(C(=CC=C4)O)O

$$$$
quinomycin
     RDKit          2D

 77 82  0  0  0  0  0  0  0  0999 V2000
    5.5816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    2.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    3.9258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -4.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -3.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -3.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -1.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -4.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -6.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623   -6.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -7.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995   -8.8400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681  -10.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395  -11.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081  -12.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053  -12.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338  -11.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652  -10.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -9.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8252   -7.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456   -2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6994   -4.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    3.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8557    3.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326    5.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570    7.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    8.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    9.5628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    9.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    9.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    9.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8088    9.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7128   10.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    7.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    6.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    5.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    4.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357    6.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    8.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4162    8.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0485   10.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1389   10.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8132   11.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   13.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   14.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190   15.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   17.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   18.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562   18.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9848   17.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162   16.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447   14.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4761   13.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2326    5.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    4.4542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    5.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 14 36  1  0
 36 37  1  0
 36 38  1  0
 13 39  1  0
 10 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 53 56  1  0
 52 57  1  0
 57 58  1  0
 57 59  1  0
 47 60  1  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 43 73  1  0
 40 74  1  0
  9 75  1  0
 75 76  1  0
  5 77  1  0
 22  2  1  0
 54  6  1  0
 35 26  1  0
 33 28  1  0
 72 63  1  0
 70 65  1  0
M  END
>  <Name>  (1086) 
quinomycin

>  <URL>  (1086) 
https://mibig.secondarymetabolites.org/repository/BGC0000415/

>  <smiles>  (1086) 
CC1C(=O)N(C2CSC(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C

$$$$
terrein
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
  8 11  1  6
  9  4  1  0
M  END
>  <Name>  (1087) 
terrein

>  <URL>  (1087) 
https://mibig.secondarymetabolites.org/repository/BGC0000161/

>  <smiles>  (1087) 
C/C=C/C1=CC(=O)[C@H]([C@@H]1O)O

$$$$
rhodomycin
     RDKit          2D

 50 55  0  0  0  0  0  0  0  0999 V2000
   -2.4200  -11.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  9 10  1  0
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 16 22  1  0
 22 23  1  0
 22 24  1  0
 10 25  1  0
  9 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 29 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 32 36  1  0
  7 37  1  0
  5 38  1  1
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 42 46  1  0
 41 47  1  0
 47 48  1  0
 47 49  1  0
  3 50  1  1
 12  3  1  0
 11  6  1  0
 30  8  1  0
 19 14  1  0
 35 28  1  0
 44 39  1  0
M  END
>  <Name>  (1088) 
rhodomycin

>  <URL>  (1088) 
https://mibig.secondarymetabolites.org/repository/BGC0000265/

>  <smiles>  (1088) 
CC[C@]1(C[C@@H](C2=C(C3=C(C(=C2[C@H]1OC4CC(C(C(O4)C)O)N(C)C)O)C(=O)C5=C(C3=O)C(=CC=C5)O)O)OC6CC(C(C(O6)C)O)N(C)C)O

$$$$
Malbrancheamide A
     RDKit          2D

 26 31  0  0  0  0  0  0  0  0999 V2000
    0.6982    6.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    7.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    8.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5197    6.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114    7.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6216    8.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7399    9.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3500   11.0163    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    2.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2502    1.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792    0.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    4.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 11 23  1  0
 23 24  1  0
 24 25  2  0
  2 26  1  0
 14  2  1  0
 11  3  1  0
  9  5  1  0
 24  5  1  0
 17 13  1  0
 21 16  1  0
M  END
>  <Name>  (1089) 
Malbrancheamide A

>  <URL>  (1089) 
https://mibig.secondarymetabolites.org/repository/BGC0000816/

>  <smiles>  (1089) 
CC1([C@@H]2C[C@]34CCCN3C[C@@]2(CC5=C1NC6=C5C=CC(=C6)Cl)NC4=O)C

$$$$
pradimicin
     RDKit          2D

 60 66  0  0  0  0  0  0  0  0999 V2000
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -20.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -20.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -15.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  2  0
 25 27  1  0
 14 28  1  0
 12 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 38 43  1  0
 43 44  1  0
 36 45  1  0
 29 46  1  0
 10 47  1  6
  5 48  1  6
  4 49  1  1
 50 49  1  1
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  1  6
 52 57  1  1
 51 58  1  6
  3 59  1  1
 59 60  1  0
  7  2  1  0
 18  9  1  0
 32 11  1  0
 18 13  1  0
 41 30  1  0
 40 35  1  0
 55 50  1  0
M  END
>  <Name>  (1090) 
pradimicin

>  <URL>  (1090) 
https://mibig.secondarymetabolites.org/repository/BGC0000256/

>  <smiles>  (1090) 
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=C(C4=C(C(=C(C=C24)C)C(=O)N[C@H](C)C(=O)O)O)C(=C5C(=C3)C(=O)C6=C(C=C(C=C6C5=O)OC)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC

$$$$
capsular polysaccharide
     RDKit          2D

 90 96  0  0  0  0  0  0  0  0999 V2000
    0.9514   -6.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7186   -4.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791   -2.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377   -3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9472   -2.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0963   -3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0862    9.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
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  8  9  1  0
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 17 19  1  0
  8 20  1  6
 21 20  1  6
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 29 28  1  1
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 61 56  1  0
 74 69  1  0
M  END
>  <Name>  (1091) 
capsular polysaccharide

>  <URL>  (1091) 
https://mibig.secondarymetabolites.org/repository/BGC0000742/

>  <smiles>  (1091) 
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)O)O)CO)CO)O)O

$$$$
prodigiosin
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0299   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6616    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744    4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0720   -3.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -3.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 22 23  1  0
  7 24  1  0
 10  6  1  0
 12 21  1  0
 16 20  1  0
M  END
>  <Name>  (1092) 
prodigiosin

>  <URL>  (1092) 
https://mibig.secondarymetabolites.org/repository/BGC0000257/

>  <smiles>  (1092) 
CCCCCC1=C(NC(=C1)/C=C\2/C(=C/C(=C/3\C=CC=N3)/N2)OC)C

$$$$
Mensacaricin
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -4.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 16 14  1  1
 16 17  1  0
 17 18  1  0
 17 19  1  6
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  9 22  1  1
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  3 30  1  6
 13  2  1  0
 10  4  1  0
  4 11  1  1
 27  7  1  0
 18 16  1  0
M  END
>  <Name>  (1093) 
Mensacaricin

>  <URL>  (1093) 
https://mibig.secondarymetabolites.org/repository/BGC0001177/

>  <smiles>  (1093) 
C[C@H]1[C@H]([C@@]23C(=O)C4=C([C@@H]([C@@]2(O3)[C@H]([C@@]1(C(=O)[C@H]5[C@@H](O5)C)O)O)OC)C(=CC=C4)OC)O

$$$$
KS-505a
     RDKit          2D

 78 88  0  0  0  0  0  0  0  0999 V2000
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   17.9672  -15.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240  -14.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 21 29  1  0
 20 30  1  0
 30 31  1  0
 10 32  1  0
  9 33  1  0
  5 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 41 44  1  0
 40 45  1  0
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 46 47  1  0
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 49 50  1  0
 50 51  1  0
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 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  0
 64 71  1  0
 51 72  1  0
 72 73  1  0
 47 74  1  0
 39 75  1  0
 75 76  1  0
 35 77  1  0
  5 78  1  0
 35  2  1  0
 60 54  1  0
  9  4  1  0
 64 59  1  0
 13  8  1  0
 24 19  1  0
 43 34  1  0
 41 36  1  0
 48 39  1  0
 52 47  1  0
 56 51  1  0
M  END
>  <Name>  (1094) 
KS-505a

>  <URL>  (1094) 
https://mibig.secondarymetabolites.org/repository/BGC0000651/

>  <smiles>  (1094) 
CC1CC2C(CCC3C2(C(CC(C3(C)C(=O)O)OC4C(C(C(C(O4)C(=O)O)O)O)OC)C)C)(C5C1(C6CCC7(C(C6(CC5)C)CCC8(C7CCC9(C8CC1=C(O9)C=CC2=C1C(=O)OC2(CCC(=O)OC)O)CO)C)CO)C)C

$$$$
(+)-T-muurolol 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    0.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
  8 12  1  6
  8 13  1  0
  5 14  1  1
 14 15  1  0
 14 16  1  0
 11  2  1  0
  9  4  1  0
M  END
>  <Name>  (1095) 
(+)-T-muurolol 

>  <URL>  (1095) 
https://mibig.secondarymetabolites.org/repository/BGC0000675/

>  <smiles>  (1095) 
CC1=C[C@@H]2[C@H](CC[C@@]([C@@H]2CC1)(C)O)C(C)C

$$$$
viscosin
     RDKit          2D

 79 79  0  0  0  0  0  0  0  0999 V2000
   11.2700   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5200    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5200    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0200   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5200   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2700    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4958    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    3.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500    5.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4511    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2156    7.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4958   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5200    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
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 15 17  1  0
 13 18  1  0
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 20 21  1  0
 21 22  1  6
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 31 32  1  0
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 49 51  1  0
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 52 53  1  0
 53 54  2  0
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 51 62  1  6
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 39 72  1  1
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 35 74  1  0
 74 75  1  6
 74 76  1  0
 76 77  1  0
 31 78  1  1
  8 79  1  1
 57 30  1  0
M  END
>  <Name>  (1096) 
viscosin

>  <URL>  (1096) 
https://mibig.secondarymetabolites.org/repository/BGC0001312/

>  <smiles>  (1096) 
CCCCCCC[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)C(C)C)CC(C)C)CO)CC(C)C)CO)[C@@H](C)CC)C)O

$$$$
capsular polysaccharide
     RDKit          2D

 32 33  0  0  0  0  0  0  0  0999 V2000
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15 24  1  1
  7 25  1  1
  7 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 27 30  1  0
  6 31  1  0
  6 32  1  0
 10  5  1  0
 19 14  1  0
M  END
>  <Name>  (1097) 
capsular polysaccharide

>  <URL>  (1097) 
https://mibig.secondarymetabolites.org/repository/BGC0000753/

>  <smiles>  (1097) 
CCCO[C@@H]1C([C@]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)(O)OP(=O)(O)O)(O)O

$$$$
Microsclerodermin M
     RDKit          2D

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.8808    2.3679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    4.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6887    4.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007    6.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371    7.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    8.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628   10.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   10.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877   12.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7377   11.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   11.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   11.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   10.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1812    9.7628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9953    8.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4393    7.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9192    7.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4472    8.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6217    9.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5577   11.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9617   10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8934    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1570    8.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4888    8.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5571   10.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2935   11.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4803    5.5707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1152    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3711    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3033    1.7600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9908    1.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310    0.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5315   -0.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5068    3.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3543    9.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1708   12.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798    9.6477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    5.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    4.6609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854    7.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711    8.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    7.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700    8.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5694    8.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3546    9.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8541    9.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6393   10.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1387   10.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9239   12.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2097   13.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949   14.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4943   14.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2086   13.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4234   12.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    2.0448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0710   -0.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  6
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 31 35  1  0
 29 36  2  0
 16 37  2  0
 13 38  2  0
  7 39  2  0
  5 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  1
 42 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
  2 57  1  0
 57 58  1  0
 58 59  1  6
 58 60  1  0
 60 61  1  6
 60 62  1  0
 62 63  1  0
 63 64  2  0
 23 19  1  0
 27 22  1  0
 60 33  1  0
 56 51  1  0
 63 59  1  0
M  END
>  <Name>  (1098) 
Microsclerodermin M

>  <URL>  (1098) 
https://mibig.secondarymetabolites.org/repository/BGC0001019/

>  <smiles>  (1098) 
O=C([C@@H](O)[C@H](NC(C[C@@H](O)CNC(CNC([C@@H](CC1=CNC2=C1C=CC=C2)NC(CN(C(C3)=O)C)=O)=O)=O)=O)[C@H](O)[C@@H](O)C/C=C/C=C/C=C/C4=CC=CC=C4)N[C@H](C5)[C@@]3(O)NC5=O

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (1099) 
carotenoid

>  <URL>  (1099) 
https://mibig.secondarymetabolites.org/repository/BGC0000647/

>  <smiles>  (1099) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
fusarin
     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.3110  -15.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808  -15.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909  -13.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2827  -13.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092  -12.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193  -11.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111  -10.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376   -9.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2477   -8.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -8.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -7.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -5.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -3.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5477    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    1.4672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -0.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6761    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027    4.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    3.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 18 16  1  6
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 21 28  1  6
 20 18  1  0
 23 18  1  0
M  END
>  <Name>  (1100) 
fusarin

>  <URL>  (1100) 
https://mibig.secondarymetabolites.org/repository/BGC0000064/

>  <smiles>  (1100) 
C/C=C(/C)\C=C(/C)\C=C(/C)\C=C\C=C(/C)\C(=O)[C@@]12[C@@H](O1)[C@](NC2=O)(CCO)O

$$$$
salinomycin
     RDKit          2D

 53 57  0  0  0  0  0  0  0  0999 V2000
    3.8689   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361   -0.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997    1.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595    3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558    4.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    1.8373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    4.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    1.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342    0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    0.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5076   -0.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8975   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4057   -1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7792   -2.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7512   -1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0994   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    0.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766    2.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    5.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267    3.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304    2.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2706    0.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7378    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8071   -1.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107   -2.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3472   -3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2780   -1.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2817   -3.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7489   -2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124   -1.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2087   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7415   -0.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6722    1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1395    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6030    2.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2013    1.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1321    3.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181   -4.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  6
 17 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  1
 23 27  1  0
 27 28  1  0
 23 29  1  6
 12 30  1  6
  7 31  1  6
  5 32  1  6
  3 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  1
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  6
 47 48  1  0
 46 49  1  0
 49 50  2  0
 49 51  1  0
 41 52  1  6
 37 53  1  6
  4  9  1  1
 14  8  1  0
 18 13  1  0
 25 20  1  0
 40 45  1  6
M  END
>  <Name>  (1101) 
salinomycin

>  <URL>  (1101) 
https://mibig.secondarymetabolites.org/repository/BGC0000143/

>  <smiles>  (1101) 
CC[C@H]([C@@H]1[C@H](C[C@H]([C@@]2(O1)C=C[C@H]([C@]3(O2)CC[C@@](O3)(C)[C@H]4CC[C@@]([C@@H](O4)C)(CC)O)O)C)C)C(=O)[C@@H](C)[C@H]([C@H](C)[C@H]5[C@H](CCC(O5)[C@@H](CC)C(=O)O)C)O

$$$$
Saxitoxin
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.8240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -2.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8265   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  6
 12 13  2  0
 13 14  1  0
 13 15  1  0
  6 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
  9  1  1  0
  8  3  1  0
  7 14  1  1
M  END
>  <Name>  (1102) 
Saxitoxin

>  <URL>  (1102) 
https://mibig.secondarymetabolites.org/repository/BGC0000188/

>  <smiles>  (1102) 
C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)N

$$$$
Neosaxitoxin
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.8240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -2.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8265   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  6
 13 14  2  0
 14 15  1  0
 14 16  1  0
  7 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  6 22  1  0
 10  1  1  0
  9  3  1  0
  8 15  1  1
M  END
>  <Name>  (1103) 
Neosaxitoxin

>  <URL>  (1103) 
https://mibig.secondarymetabolites.org/repository/BGC0000188/

>  <smiles>  (1103) 
C1CN2C(=N)N([C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)O

$$$$
decarbamoylsaxitoxin 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.8240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -2.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  6
 12 13  2  0
 13 14  1  0
 13 15  1  0
  6 16  1  6
 16 17  1  0
  4 18  1  0
  9  1  1  0
  8  3  1  0
  7 14  1  1
M  END
>  <Name>  (1104) 
decarbamoylsaxitoxin 

>  <URL>  (1104) 
https://mibig.secondarymetabolites.org/repository/BGC0000188/

>  <smiles>  (1104) 
C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)CO)N

$$$$
gonyautoxin 3
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1105) 
gonyautoxin 3

>  <URL>  (1105) 
https://mibig.secondarymetabolites.org/repository/BGC0000188/

>  <smiles>  (1105) 


$$$$
gonyautoxin 2
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5963    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    4.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    6.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379   -1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051   -1.2664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9170   -2.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0723   -0.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  6 19  1  0
  3 20  1  0
  3 21  1  0
  2 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
  5  1  1  0
  9  4  1  0
  4 12  1  1
M  END
>  <Name>  (1106) 
gonyautoxin 2

>  <URL>  (1106) 
https://mibig.secondarymetabolites.org/repository/BGC0000188/

>  <smiles>  (1106) 
C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2NC(=N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O

$$$$
betaenone A
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -5.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -4.4705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 13 22  1  0
 10 23  1  0
 10 24  1  0
  8 25  1  0
  6 26  1  0
 14  5  1  0
 20  6  1  0
 12  7  1  0
M  END
>  <Name>  (1107) 
betaenone A

>  <URL>  (1107) 
https://mibig.secondarymetabolites.org/repository/BGC0001264/

>  <smiles>  (1107) 
CCC(C)C1C2(C3C(CC(CC3C(C1(C)O)(/C(=C/O)/C2=O)O)(C)O)C)C

$$$$
betaenone B
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -5.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -2.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -1.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  5  3  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  1
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  1
 15 17  1  0
 10 18  1  1
 10 19  1  0
  8 20  1  1
  6 21  1  6
  6 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 15  5  1  0
 12  7  1  0
M  END
>  <Name>  (1108) 
betaenone B

>  <URL>  (1108) 
https://mibig.secondarymetabolites.org/repository/BGC0001264/

>  <smiles>  (1108) 
CC[C@@H](C)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)CCO

$$$$
betaenone C
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -4.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -5.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -3.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -0.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -2.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9472    0.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 10 18  1  0
 10 19  1  0
  8 20  1  0
  6 21  1  0
  6 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 15  5  1  0
 12  7  1  0
M  END
>  <Name>  (1109) 
betaenone C

>  <URL>  (1109) 
https://mibig.secondarymetabolites.org/repository/BGC0001264/

>  <smiles>  (1109) 
CCC(C)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)/C=C\O

$$$$
concanamycin A
     RDKit          2D

 49 50  0  0  0  0  0  0  0  0999 V2000
    6.5691   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    3.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    5.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0691    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8191    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8191   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9681    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3777    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6382   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4891   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0796   -1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7496   -3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1591   -3.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4196   -5.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0477   -1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5268    1.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4095   -0.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681   -1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7286   -3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 20 23  1  1
 18 24  1  0
 16 25  1  0
 25 26  1  0
 12 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  6
 38 39  2  0
 39 40  1  0
 35 41  1  1
 34 42  1  6
 32 43  1  1
 29 44  1  6
 11 45  1  6
 45 46  1  0
  7 47  1  0
  5 48  1  6
  4 49  1  1
 21  3  1  0
 37 32  1  0
M  END
>  <Name>  (1110) 
concanamycin A

>  <URL>  (1110) 
https://mibig.secondarymetabolites.org/repository/BGC0000040/

>  <smiles>  (1110) 
CC[C@H]1[C@H]([C@@H](C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C/C)C)O)O)O)OC)/C)C)O

$$$$
plipastatin
     RDKit          2D

104107  0  0  0  0  0  0  0  0999 V2000
    1.0936  -28.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251  -27.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978  -25.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7294  -24.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020  -23.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336  -22.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063  -20.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9378  -19.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105  -18.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420  -17.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147  -15.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463  -14.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190  -13.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505  -12.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3232  -10.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3547   -9.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8136   -9.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9274   -8.2032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9590   -7.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4178   -7.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451   -8.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3040   -9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3356   -8.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7313  -10.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5316   -5.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5632   -4.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0728   -5.3275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -3.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359   -3.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1674   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6263   -2.4094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -3.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -2.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550   -4.6298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -4.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6911    3.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    3.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470    5.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499    4.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0489    4.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5013    3.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0312    5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8390    3.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9996    2.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9288    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5831   -0.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9319   -1.7933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9590   -3.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4529   -3.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6630   -4.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1554   -4.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4725   -6.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1762   -7.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0579   -6.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1718   -7.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2793   -8.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0463   -8.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7339   -9.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2961   -9.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5655  -10.9674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8000   -9.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156   -9.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124   -8.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338  -10.1918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6558   -8.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048   -6.9647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -5.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -6.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -9.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2355  -10.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747   -8.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7459  -11.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170  -11.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9628  -13.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375  -14.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2339  -14.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9104   -9.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9957    0.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2650    1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6776    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8209    1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9470    3.6259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6582    4.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9796    5.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4818    5.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8033    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6225    8.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1203    8.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7989    6.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9439    9.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4417    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919    6.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6832    6.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750    8.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094  -12.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 28 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
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 41 44  1  0
 44 45  1  0
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 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  2  0
 72 74  1  0
 74 75  1  0
 75 76  1  0
 76 77  2  0
 74 78  1  0
 78 79  1  0
 78 80  1  0
 70 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  2  0
 83 85  1  0
 66 86  1  0
 55 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  2  0
 89 91  1  0
 51 92  1  0
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 93 94  2  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
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 47100  1  0
100101  1  0
100102  1  0
102103  1  0
 14104  1  0
 76 36  1  0
 43 38  1  0
 63 59  1  0
 98 93  1  0
M  END
>  <Name>  (1111) 
plipastatin

>  <URL>  (1111) 
https://mibig.secondarymetabolites.org/repository/BGC0000407/

>  <smiles>  (1111) 
CCCCCCCCCCCCCC(CC(=O)NC(CCC(=O)O)C(=O)NC(CCCN)C(=O)NC1CC2=CC=C(C=C2)OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(C)O)CCC(=O)O)C)CCC(=O)N)CC4=CC=C(C=C4)O)C(C)CC)O

$$$$
(-)-Mellein
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  6 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13  2  1  0
  9  4  1  0
M  END
>  <Name>  (1112) 
(-)-Mellein

>  <URL>  (1112) 
https://mibig.secondarymetabolites.org/repository/BGC0001244/

>  <smiles>  (1112) 
C[C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1

$$$$
alanylclavam
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -5.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  1
  4  1  1  0
  8  2  1  0
M  END
>  <Name>  (1113) 
alanylclavam

>  <URL>  (1113) 
https://mibig.secondarymetabolites.org/repository/BGC0000841/

>  <smiles>  (1113) 
C1[C@H]2N(C1=O)C[C@@H](O2)C[C@@H](C(=O)O)N

$$$$
2-Hydroxymethylclavam
     RDKit          2D

 10 11  0  0  0  0  0  0  0  0999 V2000
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
  4  1  1  0
  8  2  1  0
M  END
>  <Name>  (1114) 
2-Hydroxymethylclavam

>  <URL>  (1114) 
https://mibig.secondarymetabolites.org/repository/BGC0000841/

>  <smiles>  (1114) 
C1[C@H]2N(C1=O)C[C@@H](O2)CO

$$$$
2-Formyloxymethylclavam
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
  4  1  1  0
  8  2  1  0
M  END
>  <Name>  (1115) 
2-Formyloxymethylclavam

>  <URL>  (1115) 
https://mibig.secondarymetabolites.org/repository/BGC0000841/

>  <smiles>  (1115) 
C1[C@H]2N(C1=O)C[C@@H](O2)COC=O

$$$$
Clavam-2-carboxylate
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -1.4958    2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    3.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  2  0
  9 11  1  0
  4  1  1  0
  8  2  1  0
M  END
>  <Name>  (1116) 
Clavam-2-carboxylate

>  <URL>  (1116) 
https://mibig.secondarymetabolites.org/repository/BGC0000841/

>  <smiles>  (1116) 
C1[C@H]2N(C1=O)C[C@@H](O2)C(=O)O

$$$$
CLAVULANIC ACID
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -4.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956   -5.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -2.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
  6 12  1  6
 12 13  2  0
 12 14  1  0
  4  1  1  0
 11  2  1  0
M  END
>  <Name>  (1117) 
CLAVULANIC ACID

>  <URL>  (1117) 
https://mibig.secondarymetabolites.org/repository/BGC0000841/

>  <smiles>  (1117) 
C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O

$$$$
Flaviolin rhamnoside
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  1
  9 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
  6 25  2  0
 24  2  1  0
 24  7  1  0
 19 11  1  0
M  END
>  <Name>  (1118) 
Flaviolin rhamnoside

>  <URL>  (1118) 
https://mibig.secondarymetabolites.org/repository/BGC0000285/

>  <smiles>  (1118) 
O=C1C=C(O)C(C2=CC(O[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)=CC(O)=C21)=O

$$$$
3,3'-diflaviolin
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 17 23  2  0
 16 24  1  0
 24 25  2  0
 25 26  1  0
 11 27  1  0
 27 28  1  0
 27 29  2  0
  6 30  2  0
 29  2  1  0
 29  7  1  0
 25 12  1  0
 24 21  1  0
M  END
>  <Name>  (1119) 
3,3'-diflaviolin

>  <URL>  (1119) 
https://mibig.secondarymetabolites.org/repository/BGC0000285/

>  <smiles>  (1119) 
O=C1C=C(O)C(C2=CC(O)=C(C3=C(O)C=C(C(C(O)=CC4=O)=O)C4=C3O)C(O)=C21)=O

$$$$
Flaviolin
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
  8 14  1  0
  2 15  1  0
  6  1  1  0
 12  4  1  0
M  END
>  <Name>  (1120) 
Flaviolin

>  <URL>  (1120) 
https://mibig.secondarymetabolites.org/repository/BGC0000285/

>  <smiles>  (1120) 
C1=C(C=C2C(=C1O)C(=CC(=O)C2=O)O)O

$$$$
avoparcin
     RDKit          2D

124137  0  0  0  0  0  0  0  0999 V2000
   -2.7414  -15.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382  -15.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016  -16.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3984  -16.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2317  -15.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683  -14.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0715  -14.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4017  -13.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382  -11.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9283  -10.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1409  -11.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5669  -12.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6281  -11.8033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0139  -11.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9271  -10.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1171  -10.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5029  -10.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6987   -8.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5087   -7.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1229   -8.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5488   -7.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8460   -5.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9328   -4.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4457   -4.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8716   -6.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3588   -6.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4858   -6.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3708   -7.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6783   -9.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5727   -5.4413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2736   -4.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852   -3.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -4.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -6.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1475   -5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2018   -8.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900  -10.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031  -11.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022  -11.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2893  -12.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762  -10.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772  -10.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5141  -12.3498    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -6.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1727   -5.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -5.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -4.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940   -3.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -3.9139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175   -0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3546   -2.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1311   -5.0786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098   -7.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4587   -7.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469   -9.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958   -9.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0618  -18.3099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
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  4  5  1  0
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105106  1  0
106107  1  0
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105113  1  1
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114115  1  0
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120121  2  0
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 34 85  1  6
 40 35  1  0
 47 42  1  0
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M  END
>  <Name>  (1121) 
avoparcin

>  <URL>  (1121) 
https://mibig.secondarymetabolites.org/repository/BGC0001462/

>  <smiles>  (1121) 
C[C@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=CC(=CC(=C4C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9C([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1C[C@H]([C@H]([C@@H](O1)C)O)N)OC1=CC=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)C1=CC=C(C=C1)O)NC(=O)[C@@H](C1=CC=C(C=C1)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)NC)O)O)O)O)C(=O)O)N)O

$$$$
Landomycin A
     RDKit          2D

 77 86  0  0  0  0  0  0  0  0999 V2000
   12.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 19 76  1  0
  3 77  1  0
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 71 66  1  0
 14  9  1  0
 23 18  1  0
 31 26  1  0
 39 34  1  0
 48 43  1  0
 56 51  1  0
 62 52  1  0
 71 60  1  0
M  END
>  <Name>  (1122) 
Landomycin A

>  <URL>  (1122) 
https://mibig.secondarymetabolites.org/repository/BGC0000239/

>  <smiles>  (1122) 
CC1C(CCC(O1)OC2CC(OC(C2O)C)OC3C(OC(CC3O)OC4CCC(OC4C)OC5CC(OC(C5O)C)OC6C(OC(CC6O)OC7=C8C(=C(C=C7)O)C(=O)C9=C(C8=O)[C@@H](CC1=CC(=CC(=C19)O)C)O)C)C)O

$$$$
micropeptin K139
     RDKit          2D

 70 72  0  0  0  0  0  0  0  0999 V2000
  -18.9625   -3.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9466   -5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4829   -4.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9873   -6.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2759  -11.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7955  -13.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531  -10.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723  -11.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5752  -11.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165  -12.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6234   -7.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 28  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 35 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 41 45  1  1
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  3
 49 50  1  0
 49 51  1  0
 32 52  1  0
 30 53  1  0
 53 54  1  6
 53 55  1  0
 55 56  1  0
 27 57  1  0
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 59 60  2  0
 60 61  1  0
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 62 63  1  0
 63 64  2  0
 62 65  1  0
 22 66  1  0
 66 67  1  6
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 68 69  1  0
 18 70  1  6
 43 17  1  0
 36 31  1  0
 64 59  1  0
M  END
>  <Name>  (1123) 
micropeptin K139

>  <URL>  (1123) 
https://mibig.secondarymetabolites.org/repository/BGC0001018/

>  <smiles>  (1123) 
CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2C(CCC(C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)[C@H](C)CC)C)CC3=CC=C(C=C3)O)[C@@H](C)CC)C

$$$$
Thuggacin A
     RDKit          2D

 44 45  0  0  0  0  0  0  0  0999 V2000
    5.3173   -4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7278   -5.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601   -3.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706   -2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125   -1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6706    1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6601    2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173    3.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    3.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6853    5.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    3.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7124    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    5.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    7.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009    8.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0754   -4.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8833    6.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6912    9.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5951   10.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0105   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9144   12.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0838   10.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7645    7.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4452    5.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9793    5.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
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  8 30  1  0
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 36 42  1  0
 33 43  1  0
 30 44  1  1
 29  1  1  0
 24 20  2  0
M  END
>  <Name>  (1124) 
Thuggacin A

>  <URL>  (1124) 
https://mibig.secondarymetabolites.org/repository/BGC0001051/

>  <smiles>  (1124) 
[C@@H]1(O)C=CC=CC[C@H](OC(=O)C(CCCCCC)=CC2N=C(SC=2)[C@H](C)[C@@H](O)C1)[C@H]([C@H](O)C(C(O)/C(=C/C(=C/C)/C)/C)C)O

$$$$
nogalamycin
     RDKit          2D

 56 62  0  0  0  0  0  0  0  0999 V2000
    5.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    7.4594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   12.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991   10.7272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086   11.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 25 29  1  0
 23 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 33 37  1  1
 32 38  1  6
 38 39  1  0
 38 40  1  0
 31 41  1  1
 30 42  1  6
 15 43  1  0
 12 44  1  6
 44 45  2  0
 44 46  1  0
 46 47  1  0
 11 48  1  1
 11 49  1  0
  5 50  1  1
 50 51  1  0
  4 52  1  6
  4 53  1  0
 53 54  1  0
  3 55  1  6
 55 56  1  0
  7  2  1  0
 14  9  1  0
 18 13  1  0
 27 16  1  0
 26 21  1  0
 35 22  1  0
 36 30  1  0
M  END
>  <Name>  (1125) 
nogalamycin

>  <URL>  (1125) 
https://mibig.secondarymetabolites.org/repository/BGC0000249/

>  <smiles>  (1125) 
C[C@H]1[C@@H]([C@@]([C@H]([C@@H](O1)O[C@H]2C[C@]([C@@H](C3=C2C(=C4C(=C3)C(=O)C5=C6C(=CC(=C5C4=O)O)[C@@]7([C@@H]([C@H]([C@@H]([C@H](O6)O7)O)N(C)C)O)C)O)C(=O)OC)(C)O)OC)(C)OC)OC

$$$$
ectoine
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
  7  2  1  0
M  END
>  <Name>  (1126) 
ectoine

>  <URL>  (1126) 
https://mibig.secondarymetabolites.org/repository/BGC0000852/

>  <smiles>  (1126) 
CC1=NCC[C@H](N1)C(=O)O

$$$$
Fimsbactin A
     RDKit          2D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -15.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -9.0078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3083   -7.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -6.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8921   -8.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1056   -9.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9488  -11.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5785  -11.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4217  -13.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3650  -10.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947  -11.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  2  0
 29  2  1  1
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 15  9  1  0
 33 29  1  0
 40 34  1  0
M  END
>  <Name>  (1127) 
Fimsbactin A

>  <URL>  (1127) 
https://mibig.secondarymetabolites.org/repository/BGC0000352/

>  <smiles>  (1127) 
O=C(N[C@@H](COC(=O)c1cccc(O)c1O)C(=O)NCCCCN(O)C(C)=O)[C@H]2N=C(OC2)c3cccc(O)c3O

$$$$
Photopyrone A
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  8 18  1  0
 12  7  1  0
M  END
>  <Name>  (1128) 
Photopyrone A

>  <URL>  (1128) 
https://mibig.secondarymetabolites.org/repository/BGC0001134/

>  <smiles>  (1128) 
CCCCCCC1=C(C=C(OC1=O)CC(C)C)O

$$$$
Photopyrone B
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  9 19  1  0
 13  8  1  0
M  END
>  <Name>  (1129) 
Photopyrone B

>  <URL>  (1129) 
https://mibig.secondarymetabolites.org/repository/BGC0001134/

>  <smiles>  (1129) 
CC(C)CCCCC1=C(C=C(OC1=O)CC(C)C)O

$$$$
Photopyrone C
     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
  8  2  1  0
M  END
>  <Name>  (1130) 
Photopyrone C

>  <URL>  (1130) 
https://mibig.secondarymetabolites.org/repository/BGC0001134/

>  <smiles>  (1130) 
O=C1OC(=CC(O)=C1CCCCCCCC)CC(C)C

$$$$
Photopyrone D
     RDKit          2D

 21 21  0  0  0  0  0  0  0  0999 V2000
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 11 21  1  0
 15 10  1  0
M  END
>  <Name>  (1131) 
Photopyrone D

>  <URL>  (1131) 
https://mibig.secondarymetabolites.org/repository/BGC0001134/

>  <smiles>  (1131) 
CC(C)CCCCCCC1=C(C=C(OC1=O)CC(C)C)O

$$$$
Photopyrone E
     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  4 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  8  2  1  0
M  END
>  <Name>  (1132) 
Photopyrone E

>  <URL>  (1132) 
https://mibig.secondarymetabolites.org/repository/BGC0001134/

>  <smiles>  (1132) 
O=C1OC(=CC(O)=C1CCCCCCCCCC)CC(C)C

$$$$
Photopyrone F
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  8  2  1  0
M  END
>  <Name>  (1133) 
Photopyrone F

>  <URL>  (1133) 
https://mibig.secondarymetabolites.org/repository/BGC0001134/

>  <smiles>  (1133) 
O=C1OC(=CC(O)=C1CCCCC(C)C)CC(C)C

$$$$
Photopyrone G
     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  4 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
  8  2  1  0
M  END
>  <Name>  (1134) 
Photopyrone G

>  <URL>  (1134) 
https://mibig.secondarymetabolites.org/repository/BGC0001134/

>  <smiles>  (1134) 
O=C1OC(=CC(O)=C1CCCCCCCCCCCC)CC(C)C

$$$$
Photopyrone H
     RDKit          2D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
  4 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  8  2  1  0
M  END
>  <Name>  (1135) 
Photopyrone H

>  <URL>  (1135) 
https://mibig.secondarymetabolites.org/repository/BGC0001134/

>  <smiles>  (1135) 
O=C1OC(=CC(O)=C1CCCCCCCCCCC(C)C)CC(C)C

$$$$
pyrrolomycin
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250    2.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  3  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  5  1  1  0
M  CHG  2   8   1  10  -1
M  END
>  <Name>  (1136) 
pyrrolomycin

>  <URL>  (1136) 
https://mibig.secondarymetabolites.org/repository/BGC0000130/

>  <smiles>  (1136) 
C1=C(C(=C(N1)Cl)Cl)[N+](=O)[O-]

$$$$
pacidamycin 1
     RDKit          2D

 63 67  0  0  0  0  0  0  0  0999 V2000
   13.4476  -10.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0210  -10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574  -12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4391  -13.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8290  -14.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7107  -16.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2025  -15.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8126  -14.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309  -13.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0842  -17.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3372  -15.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574  -12.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8074  -10.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5939  -10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673  -10.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526  -11.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260  -10.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113  -11.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847  -11.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729  -10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -9.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316  -10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -8.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -6.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -7.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -9.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232  -13.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085  -14.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203  -15.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819  -13.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672  -15.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790  -16.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643  -17.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762  -18.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385  -19.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651  -19.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770  -18.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036  -17.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623  -17.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594  -14.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713  -13.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979  -12.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126  -13.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097  -11.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434  -12.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700  -12.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498  -13.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -9.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
  5 11  2  0
  3 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26 37  1  0
 37 38  1  0
 37 39  2  0
 24 40  2  0
 20 41  2  0
 18 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  6
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 46 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  1
 56 60  2  0
 45 61  2  0
 42 62  1  6
 17 63  2  0
  9  4  1  0
 12 14  1  0
 32 28  1  0
 36 31  1  0
 54 48  1  0
M  END
>  <Name>  (1137) 
pacidamycin 1

>  <URL>  (1137) 
https://mibig.secondarymetabolites.org/repository/BGC0000951/

>  <smiles>  (1137) 
O[C@@H]([C@H](N1C(NC(C=C1)=O)=O)O/2)CC2=C\NC([C@@H](NC([C@H](C)NC(N[C@@H](CC3=CNC4=C3C=CC=C4)C(O)=O)=O)=O)[C@@H](N(C)C([C@H](CC5=CC=CC(O)=C5)NC([C@@H](N)C)=O)=O)C)=O

$$$$
pacidamycin 2
     RDKit          2D

 60 63  0  0  0  0  0  0  0  0999 V2000
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -7.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9134   -6.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -4.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   -7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -3.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918   -2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1740   -0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5046   -0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -1.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478    1.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    3.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    4.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774    5.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4046    3.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317    1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  1  0
 40 41  1  0
 40 42  2  0
 22 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  1  1
 49 51  1  0
 51 52  1  0
 51 53  1  6
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 59 60  2  0
 15  9  1  0
 39 34  1  0
 52 47  1  0
 59 53  1  0
M  END
>  <Name>  (1138) 
pacidamycin 2

>  <URL>  (1138) 
https://mibig.secondarymetabolites.org/repository/BGC0000951/

>  <smiles>  (1138) 
C[C@H](N)C(=O)N[C@@H](CC1=CC=CC(O)=C1)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(=O)N\C=C1\C[C@@H](O)[C@@H](O1)N1C=CC(=O)NC1=O

$$$$
pacidamycin 3
     RDKit          2D

 61 64  0  0  0  0  0  0  0  0999 V2000
    3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -7.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9134   -6.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -4.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772   -7.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -3.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4918   -2.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8037   -0.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1740   -0.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5046   -0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899   -1.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3478    1.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9775    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8207    3.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0342    4.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8774    5.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4046    3.6412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5613    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9317    1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  7 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 32 41  1  0
 41 42  1  0
 41 43  2  0
 22 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  1
 50 52  1  0
 52 53  1  0
 52 54  1  6
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  2  0
 15  9  1  0
 40 34  1  0
 53 48  1  0
 60 54  1  0
M  END
>  <Name>  (1139) 
pacidamycin 3

>  <URL>  (1139) 
https://mibig.secondarymetabolites.org/repository/BGC0000951/

>  <smiles>  (1139) 
C[C@H](N)C(=O)N[C@@H](CC1=CC=CC(O)=C1)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](CC1=CC=CC(O)=C1)C(O)=O)C(=O)N\C=C1\C[C@@H](O)[C@@H](O1)N1C=CC(=O)NC1=O

$$$$
pacidamycin 4
     RDKit          2D

 58 62  0  0  0  0  0  0  0  0999 V2000
   13.4476  -10.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0210  -10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574  -12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4391  -13.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8290  -14.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7107  -16.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2025  -15.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8126  -14.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309  -13.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0842  -17.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3372  -15.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574  -12.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8074  -10.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5939  -10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673  -10.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526  -11.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260  -10.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113  -11.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847  -11.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729  -10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -9.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316  -10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -8.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -6.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -7.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -9.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232  -13.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085  -14.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203  -15.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819  -13.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672  -15.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594  -14.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741  -15.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007  -15.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154  -16.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036  -17.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770  -18.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651  -19.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623  -17.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790  -16.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700  -12.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498  -13.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -9.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
  5 11  2  0
  3 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26 37  1  0
 37 38  1  0
 37 39  2  0
 24 40  2  0
 20 41  2  0
 18 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 46 55  1  1
 45 56  2  0
 42 57  1  6
 17 58  2  0
  9  4  1  0
 12 14  1  0
 32 28  1  0
 36 31  1  0
 54 48  1  0
M  END
>  <Name>  (1140) 
pacidamycin 4

>  <URL>  (1140) 
https://mibig.secondarymetabolites.org/repository/BGC0000951/

>  <smiles>  (1140) 
O[C@@H]([C@H](N1C(NC(C=C1)=O)=O)O/2)CC2=C\NC([C@@H](NC([C@H](C)NC(N[C@@H](CC3=CNC4=C3C=CC=C4)C(O)=O)=O)=O)[C@@H](N(C)C([C@H](CC5=CC=CC(O)=C5)N)=O)C)=O

$$$$
pacidamycin 5
     RDKit          2D

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.9955   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -7.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -8.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -9.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -8.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -8.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -8.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -6.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037   -5.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7469   -4.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9604   -3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8037   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0172   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8604    0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0739    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4442    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6010   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3875   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3308   -3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5443   -3.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876   -5.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2740   -6.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902  -10.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064  -10.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071  -11.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774  -10.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497  -13.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639  -13.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071  -15.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206  -16.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909  -15.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044  -16.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476  -18.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773  -18.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205  -20.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638  -17.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342  -13.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200  -13.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767  -11.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -9.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
  5 11  2  0
  3 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 34 36  2  0
 24 37  2  0
 20 38  2  0
 18 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 43 52  1  1
 42 53  2  0
 39 54  1  1
 17 55  2  0
  9  4  1  0
 12 14  1  0
 33 28  1  0
 51 45  1  0
M  END
>  <Name>  (1141) 
pacidamycin 5

>  <URL>  (1141) 
https://mibig.secondarymetabolites.org/repository/BGC0000951/

>  <smiles>  (1141) 
O[C@@H]([C@H](N1C(NC(C=C1)=O)=O)O/2)CC2=C\NC([C@@H](NC([C@H](C)NC(N[C@@H](CC3=CC=CC=C3)C(O)=O)=O)=O)[C@@H](N(C)C([C@H](CC4=CC=CC(O)=C4)N)=O)C)=O

$$$$
pacidamycin 6
     RDKit          2D

 62 66  0  0  0  0  0  0  0  0999 V2000
   13.4476  -10.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0210  -10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574  -12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4391  -13.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8290  -14.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7107  -16.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2025  -15.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8126  -14.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9309  -13.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0842  -17.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3372  -15.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0574  -12.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8074  -10.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5939  -10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673  -10.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526  -11.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260  -10.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113  -11.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847  -11.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729  -10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -9.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316  -10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -8.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -6.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5757   -7.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -9.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232  -13.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085  -14.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0203  -15.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819  -13.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672  -15.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790  -16.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643  -17.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762  -18.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385  -19.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8651  -19.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770  -18.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036  -17.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623  -17.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2594  -14.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713  -13.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979  -12.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097  -11.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434  -12.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9700  -12.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498  -13.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -9.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
  5 11  2  0
  3 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 26 37  1  0
 37 38  1  0
 37 39  2  0
 24 40  2  0
 20 41  2  0
 18 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 46 47  1  6
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 46 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 56 59  2  0
 45 60  2  0
 42 61  1  6
 17 62  2  0
  9  4  1  0
 12 14  1  0
 32 28  1  0
 36 31  1  0
 54 48  1  0
M  END
>  <Name>  (1142) 
pacidamycin 6

>  <URL>  (1142) 
https://mibig.secondarymetabolites.org/repository/BGC0000951/

>  <smiles>  (1142) 
O[C@@H]([C@H](N1C(NC(C=C1)=O)=O)O/2)CC2=C\NC([C@@H](NC([C@H](C)NC(N[C@@H](CC3=CNC4=C3C=CC=C4)C(O)=O)=O)=O)[C@@H](N(C)C([C@H](CC5=CC=CC(O)=C5)NC(CN)=O)=O)C)=O

$$$$
pacidamycin 7
     RDKit          2D

 59 62  0  0  0  0  0  0  0  0999 V2000
    3.9955   -1.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -7.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -8.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -9.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -8.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -8.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8470   -8.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173   -8.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -6.5308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037   -5.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7469   -4.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9604   -3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8037   -1.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0172   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8604    0.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0739    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4442    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6010   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3875   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3308   -3.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5443   -3.0041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4876   -5.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2740   -6.2593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902  -10.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064  -10.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071  -11.5493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774  -10.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1497  -13.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639  -13.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342  -13.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477  -14.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909  -15.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044  -16.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748  -15.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315  -14.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6019  -13.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0180  -13.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071  -15.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633  -16.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200  -17.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904  -18.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768  -15.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200  -13.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767  -11.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -9.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  2  0
  5 11  2  0
  3 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 34 36  2  0
 24 37  2  0
 20 38  2  0
 18 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  6
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 43 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 53 56  2  0
 42 57  2  0
 39 58  1  1
 17 59  2  0
  9  4  1  0
 12 14  1  0
 33 28  1  0
 51 45  1  0
M  END
>  <Name>  (1143) 
pacidamycin 7

>  <URL>  (1143) 
https://mibig.secondarymetabolites.org/repository/BGC0000951/

>  <smiles>  (1143) 
O[C@@H]([C@H](N1C(NC(C=C1)=O)=O)O/2)CC2=C\NC([C@@H](NC([C@H](C)NC(N[C@@H](CC3=CC=CC=C3)C(O)=O)=O)=O)[C@@H](N(C)C([C@H](CC4=CC=CC(O)=C4)NC(CN)=O)=O)C)=O

$$$$
pacidamycin D
     RDKit          2D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -6.2498  -13.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232  -13.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113  -11.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6260  -10.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3142   -9.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0526  -11.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1673  -10.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5939  -10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8074  -10.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0210  -10.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5574  -12.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0574  -12.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4391  -13.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9309  -13.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8126  -14.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2025  -15.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0842  -17.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7107  -16.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8290  -14.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3372  -15.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4476  -10.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847  -11.5290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729  -10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -9.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -9.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316  -10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -8.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -7.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6904   -6.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085  -14.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0203  -15.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2819  -13.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700  -12.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672  -15.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594  -14.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790  -16.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  1
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 10 21  1  6
  3 22  1  1
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  6
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 31 42  1  0
 42 43  2  0
 42 44  1  0
  2 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  6
 49 51  1  0
  8 12  1  0
 19 13  1  0
 41 33  1  0
 41 36  1  0
M  END
>  <Name>  (1144) 
pacidamycin D

>  <URL>  (1144) 
https://mibig.secondarymetabolites.org/repository/BGC0000951/

>  <smiles>  (1144) 
C[C@@H]([C@@H](C(=O)N/C=C\1/C[C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)NC(=O)[C@H](C)NC(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)N(C)C(=O)[C@H](C)N

$$$$
filipin
     RDKit          2D

 46 46  0  0  0  0  0  0  0  0999 V2000
   13.4486   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6986   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4486   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9930   -1.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5572   -7.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9930   -1.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
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 29 30  2  0
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 31 32  1  0
 32 33  1  0
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 34 35  2  0
 32 36  1  1
 31 37  1  6
 21 38  1  0
 20 39  1  6
 18 40  1  1
 16 41  1  1
 14 42  1  1
 12 43  1  1
 10 44  1  1
  8 45  1  1
  6 46  1  6
  7 34  1  6
M  END
>  <Name>  (1145) 
filipin

>  <URL>  (1145) 
https://mibig.secondarymetabolites.org/repository/BGC0000059/

>  <smiles>  (1145) 
CCCCC[C@H]([C@@H]1[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@H](C[C@@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O

$$$$
cyclomarin D
     RDKit          2D

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  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
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  9 10  1  0
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 29  2  1  0
 44 36  1  0
 44 39  1  0
 71 66  1  0
M  END
>  <Name>  (1146) 
cyclomarin D

>  <URL>  (1146) 
https://mibig.secondarymetabolites.org/repository/BGC0000333/

>  <smiles>  (1146) 
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C[C@@H](C)CO)[C@@H](C2=CN(C3=CC=CC=C32)C(C)(C)C=C)O)[C@H](C)C=C(C)C)CC(C)C)C)C(C)C)[C@@H](C4=CC=CC=C4)OC

$$$$
aerobactin
     RDKit          2D

 39 38  0  0  0  0  0  0  0  0999 V2000
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    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 37  1  0
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  4 39  1  0
M  END
>  <Name>  (1147) 
aerobactin

>  <URL>  (1147) 
https://mibig.secondarymetabolites.org/repository/BGC0000939/

>  <smiles>  (1147) 
CC(=O)N(CCCC[C@@H](C(=O)O)NC(=O)CC(CC(=O)N[C@@H](CCCCN(C(=O)C)O)C(=O)O)(C(=O)O)O)O

$$$$
Enterocin
     RDKit          2D

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M  END
>  <Name>  (1148) 
Enterocin

>  <URL>  (1148) 
https://mibig.secondarymetabolites.org/repository/BGC0000220/

>  <smiles>  (1148) 
O[C@]12C[C@@H](O3)[C@@H](O)[C@]([C@@](C(C4=CC=CC=C4)=O)([H])C2(O)C3=O)(O)[C@@H]1C5=CC(OC)=CC(O5)=O

$$$$
U-68204
     RDKit          2D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0788    2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  3  1  0
M  END
>  <Name>  (1149) 
U-68204

>  <URL>  (1149) 
https://mibig.secondarymetabolites.org/repository/BGC0001355/

>  <smiles>  (1149) 
CC[C@@]1(SC(=O)C(CC(N)=O)=C1O)\C=C(/C)C=C

$$$$
lipopeptide 8D1-1
     RDKit          2D

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 81 83  2  0
 78 84  1  0
 84 85  2  0
 84 86  1  0
 86 87  1  0
 87 88  1  1
 88 89  1  0
 89 90  2  0
 90 91  1  0
 91 92  1  0
 92 93  2  0
 93 94  1  0
 94 95  2  0
 95 96  1  0
 96 97  2  0
 87 98  1  0
 98 99  1  0
 98100  2  0
 53101  1  0
101102  2  0
102103  1  0
103104  2  0
104105  1  0
104106  1  0
106107  2  0
  6  4  1  0
 29 25  1  0
 93 89  1  0
107101  1  0
 33 28  1  0
 97 92  1  0
M  END
>  <Name>  (1150) 
lipopeptide 8D1-1

>  <URL>  (1150) 
https://mibig.secondarymetabolites.org/repository/BGC0001370/

>  <smiles>  (1150) 
CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@H](C(O)CON)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)C1=CC=C(O)C=C1

$$$$
lipopeptide 8D1-2
     RDKit          2D

108112  0  0  0  0  0  0  0  0999 V2000
   -8.4607   -0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1488   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7222   -2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4104   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5251   -5.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838   -4.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8691   -3.8060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -6.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7866   -7.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -6.7404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9335   -8.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482   -9.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748   -8.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -8.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950  -10.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922   -7.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -9.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316  -10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729  -10.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -7.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -6.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289   -8.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555   -8.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1673  -10.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   -7.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2317   -6.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -4.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   -6.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730   -5.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1996   -5.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3143   -4.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7409   -5.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0025   -3.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4612   -4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0346   -3.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759   -3.0359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640   -1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227   -2.1088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256    0.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6403    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9768    1.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8697    3.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3284    2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    3.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4431    3.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1313    5.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460    6.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6726    5.8441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9341    7.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0488    8.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7370   10.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3104   10.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8517   11.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5398   12.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6545   13.7204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4754    8.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7873    6.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5901    9.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0167    8.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1314    9.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5580    9.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6727   10.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0993    9.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3609   11.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3286    7.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2139    6.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7552    6.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0670    5.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4936    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8055    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8018    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5518    1.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0190    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1758    2.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5461    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7597    2.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6029    1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2325    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9523    4.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2642    2.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5257    4.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3787   -0.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8053   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9200   -0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6082    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7229    2.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 11 14  1  0
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 14 16  1  0
 17 16  1  6
 17 18  1  0
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 17 21  1  0
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 21 23  1  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 24 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  6
 39 40  1  0
 40 41  1  0
 40 42  2  0
 38 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  1  6
 47 48  1  0
 48 49  1  0
 48 50  2  0
 46 51  1  0
 51 52  2  0
 51 53  1  0
 54 53  1  1
 54 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  1  0
 58 59  1  6
 59 60  1  0
 60 61  1  0
 60 62  2  0
 58 63  1  0
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 63 65  1  0
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 67 68  2  0
 67 69  1  0
 70 69  1  6
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 71 72  1  0
 71 73  1  0
 73 74  1  0
 74 75  1  0
 70 76  1  0
 76 77  2  0
 76 78  1  0
 78 79  1  0
 79 80  1  1
 80 81  1  0
 81 82  1  0
 82 83  1  0
 82 84  2  0
 79 85  1  0
 85 86  2  0
 85 87  1  0
 87 88  1  0
 88 89  1  1
 89 90  1  0
 90 91  2  0
 91 92  1  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  2  0
 96 97  1  0
 97 98  2  0
 88 99  1  0
 99100  1  0
 99101  2  0
 54102  1  0
102103  2  0
103104  1  0
104105  2  0
105106  1  0
105107  1  0
107108  2  0
 30 26  1  0
 94 90  1  0
108102  1  0
 34 29  1  0
 98 93  1  0
M  END
>  <Name>  (1151) 
lipopeptide 8D1-2

>  <URL>  (1151) 
https://mibig.secondarymetabolites.org/repository/BGC0001370/

>  <smiles>  (1151) 
CCCC(O)C(O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@H](C(O)CON)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O)C1=CC=C(O)C=C1

$$$$
maklamicin
     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -1.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -2.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3340   -3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7994    3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3927   -6.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7463   -8.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9649   -1.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
 10  9  1  6
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 13 14  1  0
 14 15  2  0
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 21 27  1  6
 19 28  1  0
 28 29  1  0
 18 30  1  1
 30 31  1  0
 31 32  1  1
 31 33  1  0
 16 34  1  0
 34 35  1  0
 35 36  2  0
 12 37  1  0
 11 38  1  1
  7  2  1  0
 11  5  1  0
 25 10  1  0
 35 13  1  0
 21 16  1  0
M  END
>  <Name>  (1152) 
maklamicin

>  <URL>  (1152) 
https://mibig.secondarymetabolites.org/repository/BGC0001288/

>  <smiles>  (1152) 
C[C@H]1CC[C@@H]2[C@@H](C1)C=C[C@@H]3[C@]2(C(=C4C(=O)[C@@]5(C[C@H](C(=C[C@]5(C/C=C/[C@H]3C)C)CO)C[C@@H](C)O)OC4=O)O)C

$$$$
notoamide A
     RDKit          2D

 34 40  0  0  0  0  0  0  0  0999 V2000
   -8.6360    9.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    9.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598   10.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    9.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    7.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588    8.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8598    6.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    5.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    6.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    7.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    8.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    6.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    6.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    5.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881    6.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1906    2.7085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3716    9.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6719   11.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  1
 17 16  1  1
 17 18  1  0
 18 19  1  6
 19 20  1  0
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  2  0
 30 32  1  0
 12 33  1  0
  2 34  1  0
  7  2  1  0
 11  5  1  0
 15 10  1  0
 19 15  1  0
 28 17  1  0
 32 17  1  0
 27 23  1  0
M  END
>  <Name>  (1153) 
notoamide A

>  <URL>  (1153) 
https://mibig.secondarymetabolites.org/repository/BGC0001084/

>  <smiles>  (1153) 
CC1(C=CC2=C(O1)C=CC3=C2N(C(=O)[C@@]34C[C@]56[C@H](C4(C)C)C[C@@]7(CCCN7C5=O)C(=O)N6)O)C

$$$$
cremimycin
     RDKit          2D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.4954   17.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4991   16.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   14.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393   13.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   12.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795   11.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160    9.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    9.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   10.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    8.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    7.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7272    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    4.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    3.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5931    2.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797    1.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9426    1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1109    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546    4.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    6.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4808    7.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    8.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    8.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -4.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -5.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -7.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -7.0990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -4.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475   -2.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3190    4.6564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 24 32  1  0
 20 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 37 41  1  0
 36 42  1  0
 42 43  1  0
 19 44  1  0
 14 45  1  0
 31  7  1  0
 22 18  1  0
 39 34  1  0
M  END
>  <Name>  (1154) 
cremimycin

>  <URL>  (1154) 
https://mibig.secondarymetabolites.org/repository/BGC0000042/

>  <smiles>  (1154) 
CCCCCCC1CC(=O)CCCC(CC(=O)C2=C(C(CC2/C=C(/C=C/C=C/C(=O)N1)\C)OC3CC(C(C(O3)C)O)OC)O)O

$$$$
lugdunin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1155) 
lugdunin

>  <URL>  (1155) 
https://mibig.secondarymetabolites.org/repository/BGC0001393/

>  <smiles>  (1155) 


$$$$
Cinerubin B
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1156) 
Cinerubin B

>  <URL>  (1156) 
https://mibig.secondarymetabolites.org/repository/BGC0000212/

>  <smiles>  (1156) 


$$$$
ucs1025a
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    0.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0583    2.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684    1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    0.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418   -1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2455   -2.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993    2.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4892    4.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836    2.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 11 12  1  6
 12 13  2  0
 14 12  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 16 26  1  6
 11  2  1  0
 10  5  1  0
 21 14  1  0
 15 25  1  1
 20 16  1  0
M  END
>  <Name>  (1157) 
ucs1025a

>  <URL>  (1157) 
https://mibig.secondarymetabolites.org/repository/BGC0001449/

>  <smiles>  (1157) 
C[C@H]1C=C[C@H]2CCCC[C@@H]2[C@H]1C(=O)[C@H]3[C@H]4[C@@]5([C@@H](CCN5C3=O)C(=O)O4)O

$$$$
monascorubrin
     RDKit          2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.1673  -13.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8555  -11.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289  -11.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -9.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -9.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -7.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -7.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -5.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -4.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -5.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -5.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -4.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  6
 15 26  1  0
 26 27  2  0
 27 28  1  0
 23 10  1  0
 21 11  1  0
 18 13  1  0
M  END
>  <Name>  (1158) 
monascorubrin

>  <URL>  (1158) 
https://mibig.secondarymetabolites.org/repository/BGC0000099/

>  <smiles>  (1158) 
CCCCCCCC(=O)C1=C2C=C3C=C(OC=C3C(=O)[C@@]2(OC1=O)C)/C=C/C

$$$$
aflatoxin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.9679    7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    7.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8532    6.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1147    8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4769    3.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3943    2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 15  4  1  0
 11  5  1  0
 23 16  1  0
 21 17  1  0
M  END
>  <Name>  (1159) 
aflatoxin

>  <URL>  (1159) 
https://mibig.secondarymetabolites.org/repository/BGC0000009/

>  <smiles>  (1159) 
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1

$$$$
actinonin
     RDKit          2D

 27 27  0  0  0  0  0  0  0  0999 V2000
    3.5260   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7760    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
 26 27  1  0
 25 21  1  0
M  END
>  <Name>  (1160) 
actinonin

>  <URL>  (1160) 
https://mibig.secondarymetabolites.org/repository/BGC0001442/

>  <smiles>  (1160) 
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1CO

$$$$
nystatin A1
     RDKit          2D

 65 67  0  0  0  0  0  0  0  0999 V2000
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  6  7  1  0
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  8  9  1  0
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 30 47  1  6
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 41  2  1  0
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 61 56  1  0
M  END
>  <Name>  (1161) 
nystatin A1

>  <URL>  (1161) 
https://mibig.secondarymetabolites.org/repository/BGC0000115/

>  <smiles>  (1161) 
C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O

$$$$
atromentin
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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  3 24  1  0
  6  1  1  0
 13  7  1  0
 21 16  1  0
M  END
>  <Name>  (1162) 
atromentin

>  <URL>  (1162) 
https://mibig.secondarymetabolites.org/repository/BGC0001256/

>  <smiles>  (1162) 
C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O

$$$$
noscapine
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
   -0.8995    7.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    7.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    7.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    9.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    9.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    8.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434   10.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934   12.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5434    8.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2934    9.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835    5.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    4.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
  9 26  1  0
 26 27  1  0
  8 28  1  0
 28 29  1  0
 29 30  1  0
 11  2  1  1
 10  5  1  0
 30  7  1  0
 12 25  1  6
 18 13  2  0
M  END
>  <Name>  (1163) 
noscapine

>  <URL>  (1163) 
https://mibig.secondarymetabolites.org/repository/BGC0001325/

>  <smiles>  (1163) 
CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3

$$$$
helvolic acid 
     RDKit          2D

 41 44  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -7.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048   -6.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4314   -6.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5461   -5.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9727   -6.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0874   -5.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2846   -7.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020   -8.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -9.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286   -9.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -9.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -9.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -9.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510  -11.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -5.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919   -4.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 14  1  6
  8 15  1  1
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 22 29  1  0
 29 30  2  0
 29 31  1  0
 20 32  1  6
 32 33  1  0
 33 34  2  0
 33 35  1  0
 18 36  1  6
  7 37  1  1
  4 38  1  6
 38 39  1  0
 39 40  2  0
 39 41  1  0
 12  2  1  0
  9  3  1  0
 18  7  1  0
 17 21  1  0
M  END
>  <Name>  (1164) 
helvolic acid 

>  <URL>  (1164) 
https://mibig.secondarymetabolites.org/repository/BGC0000686/

>  <smiles>  (1164) 
C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C)OC(=O)C

$$$$
colistin A
     RDKit          2D

 82 82  0  0  0  0  0  0  0  0999 V2000
    1.0080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2580   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7580   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7580   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5080   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5080   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0080   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0080    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5080    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2580    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3037    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7061    2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595    4.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2241    6.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    5.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    5.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1206   -5.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2776    8.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8503    7.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065    7.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  6
 20 22  1  0
 19 23  1  0
 23 24  2  0
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 25 26  1  0
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 27 28  1  0
 28 29  1  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  1
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 59 63  1  1
 63 64  1  0
 64 65  1  0
 55 66  1  6
 66 67  1  0
 67 68  1  0
 67 69  1  0
 51 70  1  1
 70 71  1  0
 71 72  1  0
 71 73  1  0
 47 74  1  1
 74 75  1  0
 75 76  1  0
 43 77  1  1
 77 78  1  0
 78 79  1  0
 39 80  1  0
 80 81  1  6
 80 82  1  0
 61 33  1  0
M  END
>  <Name>  (1165) 
colistin A

>  <URL>  (1165) 
https://mibig.secondarymetabolites.org/repository/BGC0001192/

>  <smiles>  (1165) 
CC[C@@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O

$$$$
colistin B
     RDKit          2D

 81 81  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (1166) 
colistin B

>  <URL>  (1166) 
https://mibig.secondarymetabolites.org/repository/BGC0001192/

>  <smiles>  (1166) 
C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC(C)C)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)O

$$$$
saalfelduracin
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M  END
>  <Name>  (1167) 
saalfelduracin

>  <URL>  (1167) 
https://mibig.secondarymetabolites.org/repository/BGC0001471/

>  <smiles>  (1167) 
C[C@H]([C@H](NC1=S)C2=NC([C@](N3)([H])[C@](C4=NC(C(N[C@@](C(N/C(C5=N[C@](C(N[C@](C(C)(O)[C@@H](C)O)([H])C6=NC1=CS6)=O)([H])CS5)=C\\C)=O)([H])[C@@H](C)O)=O)=CS4)(NC(C(NC(C(NC(C(NC([C@@](C)([H])N[C@@H]7C=CC8=C(N=C9C=C8[C@@H](O)C)[C@H]7O)=O)=C)=O)=C)=O)=C)=O)CCC3C%10=NC(C(NC(C(NC(C(O)=O)=C)=O)=C)=O)=CS%10)=CS2)OC9=O

$$$$
Citrinin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1168) 
Citrinin

>  <URL>  (1168) 
https://mibig.secondarymetabolites.org/repository/BGC0001338/

>  <smiles>  (1168) 


$$$$
microviridin J
     RDKit          2D

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 91 92  1  0
 91 93  1  0
 93 94  2  0
 86 95  1  0
 95 96  2  0
 95 97  1  0
 97 98  1  0
 98 99  1  0
 99100  1  0
101100  1  1
101102  1  0
102103  2  0
102104  1  0
 58105  1  1
105106  2  0
105107  1  0
107108  1  0
108109  1  6
109110  1  0
110111  2  0
111112  1  0
112113  2  0
113114  1  0
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108119  1  0
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101 97  1  0
114110  1  0
 53 26  1  0
118112  1  0
104 30  1  0
 47 43  1  0
 51 46  1  0
M  END
>  <Name>  (1169) 
microviridin J

>  <URL>  (1169) 
https://mibig.secondarymetabolites.org/repository/BGC0000593/

>  <smiles>  (1169) 
CCC(C)C(NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]1[C@@H](C)OC(=O)CC2NC(=O)[C@@H]3COC(=O)CC[C@@H](NC(=O)[C@H](CC4=CNC5=C4C=CC=C5)NC2=O)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)C(CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](CC1=CC2=C(N1)C=CC=C2)C(O)=O

$$$$
mycobactin
     RDKit          2D

 42 44  0  0  0  0  0  0  0  0999 V2000
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   -3.8122  -16.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224  -18.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9088    1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
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 14 15  1  0
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 17 18  1  0
 18 19  1  0
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 21 22  1  0
 22 23  1  0
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 23 26  1  0
 17 27  1  0
 27 28  1  0
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  4 42  1  0
  8  1  1  0
 41 30  1  0
 34 39  1  0
M  END
>  <Name>  (1170) 
mycobactin

>  <URL>  (1170) 
https://mibig.secondarymetabolites.org/repository/BGC0001021/

>  <smiles>  (1170) 
C1CCN(C(=O)C(C1)NC(=O)CCOC(=O)C(CCCCCN(C=O)O)NC(=O)C2CO/C(=C\3/C=CC=CC3=O)/N2)O

$$$$
ferrichrome
     RDKit          2D

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   11.0691   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31  8  1  0
M  CHG  4  39  -1  47  -1  48  -1  49   3
M  ISO  1  49  55
M  END
>  <Name>  (1171) 
ferrichrome

>  <URL>  (1171) 
https://mibig.secondarymetabolites.org/repository/BGC0000901/

>  <smiles>  (1171) 
CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-].[55Fe+3]

$$$$
nivalenol
     RDKit          2D

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 17  4  1  0
 14 10  1  0
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M  END
>  <Name>  (1172) 
nivalenol

>  <URL>  (1172) 
https://mibig.secondarymetabolites.org/repository/BGC0001277/

>  <smiles>  (1172) 
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO

$$$$
deoxynivalenol
     RDKit          2D

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 14 10  1  0
 16 14  1  0
M  END
>  <Name>  (1173) 
deoxynivalenol

>  <URL>  (1173) 
https://mibig.secondarymetabolites.org/repository/BGC0001277/

>  <smiles>  (1173) 
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO

$$$$
3-acetyldeoxynivalenol
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    2.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 13 17  1  1
 12 18  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 10 22  1  6
  5 23  1  6
 23 24  1  0
  7  2  1  0
 17  4  1  0
 14 10  1  0
 16 14  1  0
M  END
>  <Name>  (1174) 
3-acetyldeoxynivalenol

>  <URL>  (1174) 
https://mibig.secondarymetabolites.org/repository/BGC0001277/

>  <smiles>  (1174) 
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO

$$$$
15-acetyldeoxynivalenol
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  1
 12 18  1  6
 10 19  1  6
  5 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  7  2  1  0
 17  4  1  0
 14 10  1  0
 16 14  1  0
M  END
>  <Name>  (1175) 
15-acetyldeoxynivalenol

>  <URL>  (1175) 
https://mibig.secondarymetabolites.org/repository/BGC0001277/

>  <smiles>  (1175) 
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H](C34CO4)O2)O)C)COC(=O)C

$$$$
neosolaniol
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 12 16  1  1
 11 17  1  6
 10 18  1  1
 18 19  1  0
 19 20  2  0
 19 21  1  0
  9 22  1  6
  5 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  7  2  1  0
 16  4  1  0
 13  9  1  0
 15 13  1  0
M  END
>  <Name>  (1176) 
neosolaniol

>  <URL>  (1176) 
https://mibig.secondarymetabolites.org/repository/BGC0001277/

>  <smiles>  (1176) 
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C

$$$$
calonectrin
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    2.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  1
 10 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  6
  5 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  7  2  1  0
 15  4  1  0
 12  8  1  0
 14 12  1  0
M  END
>  <Name>  (1177) 
calonectrin

>  <URL>  (1177) 
https://mibig.secondarymetabolites.org/repository/BGC0001277/

>  <smiles>  (1177) 
CC1=C[C@@H]2[C@](CC1)([C@]3(C[C@H]([C@H](C34CO4)O2)OC(=O)C)C)COC(=O)C

$$$$
apotrichodiol
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -2.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -3.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330   -0.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 14 15  1  0
 10 16  1  6
  8 17  1  1
  5 18  1  6
  7  2  1  0
 13  4  1  0
 12  8  1  0
M  END
>  <Name>  (1178) 
apotrichodiol

>  <URL>  (1178) 
https://mibig.secondarymetabolites.org/repository/BGC0001277/

>  <smiles>  (1178) 
CC1=C[C@H]2[C@](CC1)([C@]3(C[C@H](C[C@]3(O2)CO)O)C)C

$$$$
isotrichotriol
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.5425   -2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006   -1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    4.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -1.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  1
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  1
 11 17  1  1
  9 18  1  6
  4 19  1  0
  7  2  1  0
 13  9  1  0
 15 13  1  0
M  END
>  <Name>  (1179) 
isotrichotriol

>  <URL>  (1179) 
https://mibig.secondarymetabolites.org/repository/BGC0001277/

>  <smiles>  (1179) 
CC1=CC([C@@](CC1)(C)[C@]2(C[C@H]([C@H](C23CO3)O)O)C)O

$$$$
15-decalonectrin
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    2.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  0
  5 21  1  0
 21 22  1  0
  7  2  1  0
 15  4  1  0
 12  8  1  0
 14 12  1  0
M  END
>  <Name>  (1180) 
15-decalonectrin

>  <URL>  (1180) 
https://mibig.secondarymetabolites.org/repository/BGC0001277/

>  <smiles>  (1180) 
CC1=CC2C(CC1)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO

$$$$
T-2 Toxin
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 18 22  1  1
 17 23  1  6
 16 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 15 28  1  6
  5 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  7  2  1  0
 22  4  1  0
 19 15  1  0
 21 19  1  0
M  END
>  <Name>  (1181) 
T-2 Toxin

>  <URL>  (1181) 
https://mibig.secondarymetabolites.org/repository/BGC0001277/

>  <smiles>  (1181) 
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C

$$$$
3-acetyl T-2 toxin
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 19 23  1  6
 18 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
 16 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 15 32  1  1
  5 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  7  2  1  0
 23  4  1  0
 20 15  1  0
 22 20  1  0
M  END
>  <Name>  (1182) 
3-acetyl T-2 toxin

>  <URL>  (1182) 
https://mibig.secondarymetabolites.org/repository/BGC0001277/

>  <smiles>  (1182) 
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H](C[C@H]([C@H]([C@]34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C

$$$$
brabantamide A
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1183) 
brabantamide A

>  <URL>  (1183) 
https://mibig.secondarymetabolites.org/repository/BGC0001149/

>  <smiles>  (1183) 


$$$$
beauvericin
     RDKit          2D

 57 60  0  0  0  0  0  0  0  0999 V2000
    6.5691   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -2.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -4.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -3.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681    1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105    5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577    3.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905    7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    8.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    8.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    5.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095    5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0691   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8191   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0691   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595   -6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  6
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 24 28  1  1
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 23 35  1  0
 20 36  1  6
 36 37  1  0
 36 38  1  0
 16 39  1  1
 39 40  1  0
 40 41  2  0
 41 42  1  0
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 12 47  1  6
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  8 50  1  1
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
  7 57  1  0
 27  4  1  0
 34 29  1  0
 45 40  1  0
 56 51  1  0
M  END
>  <Name>  (1184) 
beauvericin

>  <URL>  (1184) 
https://mibig.secondarymetabolites.org/repository/BGC0000313/

>  <smiles>  (1184) 
CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C

$$$$
epothilone
     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.2462   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1727   -4.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8978    5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    8.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    9.3721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    7.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    9.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  6
 19 22  1  1
 16 23  1  0
 16 24  1  0
 15 25  1  1
 10 26  1  6
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 26 34  1  0
  6 35  1  1
 20  2  1  0
  8  6  1  0
 32 28  1  0
M  END
>  <Name>  (1185) 
epothilone

>  <URL>  (1185) 
https://mibig.secondarymetabolites.org/repository/BGC0000988/

>  <smiles>  (1185) 
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C

$$$$
thiomuracin
     RDKit          2D

 91101  0  0  0  0  0  0  0  0999 V2000
    1.7071    6.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197    6.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846    7.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    8.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    8.3063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    7.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5338    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9371    9.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1798   10.6135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0977    8.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7365    6.7218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0618    6.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1199    7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9847    5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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  8 13  1  0
 13 14  1  0
 14 15  2  0
  7 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
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 31 32  1  0
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 56 57  1  0
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 59 60  2  0
 60 61  1  0
 56 62  1  0
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 63 64  1  0
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 69 70  1  0
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 71 72  1  0
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 74 76  2  0
 73 77  2  0
 71 78  2  0
 70 79  2  0
 68 80  2  0
 67 81  2  0
 81 82  1  0
 64 83  2  0
 54 84  2  0
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 51 86  2  0
 86 87  1  0
 41 88  2  0
 30 89  2  0
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 90 91  1  0
 16  3  1  0
 59 14  1  0
 26 21  1  0
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 40 34  1  0
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 87 49  1  0
 85 52  1  0
 83 55  1  0
 61 57  1  0
 82 65  1  0
M  END
>  <Name>  (1186) 
thiomuracin

>  <URL>  (1186) 
https://mibig.secondarymetabolites.org/repository/BGC0000613/

>  <smiles>  (1186) 
O=C(C1=C(C)SC(C(CC(N)=O)NC2=O)=N1)NC(C(O)C3=CC=CC=C3)C4=NC(C(NC(CC5=CC=C(O)C=C5)C(NC(C(C)C6CO6)C7=NC(C8=NC(C9=C(C%10=NC2=CS%10)C=CC(C%11=NC(C(NC(C(NC(C(O)=O)=C)=O)=C)=O)=CS%11)=N9)=CS8)=CS7)=O)=O)=CS4

$$$$
hedamycin
     RDKit          2D

 54 61  0  0  0  0  0  0  0  0999 V2000
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0
  6  8  1  0
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 33 34  1  0
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 29 36  1  0
 18 37  1  0
 11 38  1  0
 10 39  1  0
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  4 51  1  0
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  3 54  1  0
  7  2  1  0
 13  8  1  0
 27 12  1  0
 26 16  1  0
 25 19  1  0
 31 29  1  0
 34 32  1  0
 44 39  1  0
M  END
>  <Name>  (1187) 
hedamycin

>  <URL>  (1187) 
https://mibig.secondarymetabolites.org/repository/BGC0000233/

>  <smiles>  (1187) 
CC1C(C(CC(O1)C2=CC(=C(C3=C2C(=O)C4=CC(=C5C(=O)C=C(OC5=C4C3=O)C6(C(O6)C7C(O7)C)C)C)O)C8CC(C(C(O8)C)O)(C)N(C)C)N(C)C)O

$$$$
pep5
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M  END
>  <Name>  (1188) 
pep5

>  <URL>  (1188) 
https://mibig.secondarymetabolites.org/repository/BGC0000543/

>  <smiles>  (1188) 
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\C)/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N/C(=C\C)/C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N/C(=C(\C)/S)/C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](C)NC(=O)C(=O)CC

$$$$
aflatoxin
     RDKit          2D

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 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24  3  1  0
 15  4  1  0
 11  5  1  0
 23 16  1  0
 21 17  1  0
M  END
>  <Name>  (1189) 
aflatoxin

>  <URL>  (1189) 
https://mibig.secondarymetabolites.org/repository/BGC0000005/

>  <smiles>  (1189) 
COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1

$$$$
oxytetracycline
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 19 27  1  0
 15 28  1  6
  6 29  1  6
 29 30  1  0
 29 31  1  0
  4 32  1  6
  2 33  1  0
 21  2  1  0
  3 18  1  1
 15  5  1  0
 25 20  1  0
M  END
>  <Name>  (1190) 
oxytetracycline

>  <URL>  (1190) 
https://mibig.secondarymetabolites.org/repository/BGC0000254/

>  <smiles>  (1190) 
C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O

$$$$
staurosporine
     RDKit          2D

 35 42  0  0  0  0  0  0  0  0999 V2000
    3.4199   -7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0414   -5.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489   -4.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -5.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -8.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -9.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399  -10.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -8.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -7.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913   -4.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -3.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -1.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3474   -4.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -5.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324   -7.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -8.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  1
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 17 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
  4 32  1  1
 32 33  1  0
  3 34  1  1
 34 35  1  0
  7  2  1  0
 25  2  1  0
 27  8  1  0
 14  9  1  0
 27 15  1  0
 30 16  1  0
 26 18  1  0
 24 19  1  0
M  END
>  <Name>  (1191) 
staurosporine

>  <URL>  (1191) 
https://mibig.secondarymetabolites.org/repository/BGC0000827/

>  <smiles>  (1191) 
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC

$$$$
FK228
     RDKit          2D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -0.9729   -6.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724   -6.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -4.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9577   -4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399   -5.9453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568   -3.7749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1699   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549   -1.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    0.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236   -1.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -2.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682   -5.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.1203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684   -3.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961   -4.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9783   -4.3325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782   -4.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -6.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -5.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152   -3.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133   -4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7624   -2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 20 28  1  0
 28 29  2  0
 28 30  1  0
 16 31  1  0
 31 32  1  0
 31 33  1  0
  7 34  1  0
 34 35  1  0
 34 36  1  0
 30  3  1  0
 27 11  1  0
M  END
>  <Name>  (1192) 
FK228

>  <URL>  (1192) 
https://mibig.secondarymetabolites.org/repository/BGC0000993/

>  <smiles>  (1192) 
CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C

$$$$
Bottromycin A2
     RDKit          2D

 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.1569  -15.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069  -13.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151  -13.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032  -12.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9023  -11.6103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0170  -12.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4842  -12.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5627  -14.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9108  -12.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9145  -11.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2264   -9.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7243   -9.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7628   -8.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6481   -7.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1809   -7.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543   -7.6018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506   -8.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387  -10.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408  -10.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1024   -5.6404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604   -4.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2819   -3.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9454   -2.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5399   -2.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4614   -1.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7194   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0559   -0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3139   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6504   -0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7289   -2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4709   -3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1344   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -1.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0464    1.1684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7099    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4519    1.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154    1.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    3.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7003    3.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314    3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734    4.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616    5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2595    5.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971    4.2913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6969   -5.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3779   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0159   -6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0334   -6.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3291   -6.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9926   -5.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6656   -6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0101   -4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2510  -12.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5090  -11.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3295  -13.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 15 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 25 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 37 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 21 48  1  0
 48 49  1  0
 48 50  1  0
 48 51  1  0
 14 52  1  0
 52 53  1  0
 52 54  1  0
 52 55  1  0
 10 56  1  0
 56 57  1  0
 56 58  1  0
  6  2  1  0
 18  5  1  0
 33 28  1  0
 47 43  1  0
M  END
>  <Name>  (1193) 
Bottromycin A2

>  <URL>  (1193) 
https://mibig.secondarymetabolites.org/repository/BGC0001157/

>  <smiles>  (1193) 
CC1CCN2C1C(=O)NC(C(=O)NC(C(=NCC2=O)NC(C(=O)NC(C(C)C3=CC=CC=C3)C(=O)NC(CC(=O)OC)C4=NC=CS4)C(C)(C)C)C(C)(C)C)C(C)C

$$$$
Althiomycin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1194) 
Althiomycin

>  <URL>  (1194) 
https://mibig.secondarymetabolites.org/repository/BGC0000955/

>  <smiles>  (1194) 


$$$$
neomycin
     RDKit          2D

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418   -1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240   -3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1375   -2.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -5.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -6.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546   -7.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681   -8.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384   -7.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8952   -6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6817   -5.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2655   -5.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4223   -4.2162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519   -8.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -9.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -8.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -3.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -2.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  5  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  1  0
 12 17  1  1
 11 18  1  6
 10 19  1  1
  4 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  1
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 23 28  1  6
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 35 36  1  0
 32 37  1  6
 31 38  1  1
 30 39  1  6
 22 40  1  6
  3 41  1  6
  2 42  1  1
  6  1  1  0
 14  9  1  0
 25 21  1  0
 34 29  1  0
M  END
>  <Name>  (1195) 
neomycin

>  <URL>  (1195) 
https://mibig.secondarymetabolites.org/repository/BGC0000711/

>  <smiles>  (1195) 
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N

$$$$
Poaeamide B
     RDKit          2D

 88 88  0  0  0  0  0  0  0  0999 V2000
   11.9840   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7340    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2340    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9840    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
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  6  7  1  0
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 17 86  2  0
 10 87  2  0
  8 88  1  0
 83 68  1  0
M  END
>  <Name>  (1196) 
Poaeamide B

>  <URL>  (1196) 
https://mibig.secondarymetabolites.org/repository/BGC0001347/

>  <smiles>  (1196) 
CCCCCCCC(CC(NC(CC(C)C)C(NC(CCC(O)=O)C(NC(C(NC(C(CC)C)C(NC(CC(C)C)C(NC(CO)C(NC(CC(C)C)C(NC(CC(C)C)C(NC(CO)C(NC1C(C)CC)=O)=O)=O)=O)=O)=O)=O)C(C)OC1=O)=O)=O)=O)O

$$$$
tambromycin
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -4.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -4.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468   -6.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -2.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709   -4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5344   -6.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0746   -3.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5418   -4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5455   -3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0373   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6474   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5326   -0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2336   -1.5428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0053   -5.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0016   -6.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4725   -5.8632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9360   -7.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3626   -6.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5095   -7.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1976   -9.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3996   -8.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3959   -9.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8668   -9.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  2  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  1  0
 23 27  1  0
 27 28  1  0
 27 29  2  0
  4 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 31  2  1  0
 10  5  1  0
 19 15  1  0
 36 30  1  0
M  END
>  <Name>  (1197) 
tambromycin

>  <URL>  (1197) 
https://mibig.secondarymetabolites.org/repository/BGC0001368/

>  <smiles>  (1197) 
CN1C=C(C2=N[C@@](C)(CO2)C(=O)N[C@@H]([C@H]2CCCN2)C(=O)N[C@@](C)(CO)C(O)=O)C2=C1C=C(Cl)C=C2O

$$$$
clavaric acid
     RDKit          2D

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7760   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086   -3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351   -3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764   -3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499   -4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527   -6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793   -6.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -7.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2860   -3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819   -5.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -8.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821   -8.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437  -10.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3584  -11.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3621  -10.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547  -12.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8182  -14.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2855  -14.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145  -15.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4731  -12.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5233   -4.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615   -1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
  2 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 22 21  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 25 31  1  1
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 35 41  1  0
 23 42  1  6
 15 43  1  6
 14 44  1  1
 15 11  1  0
 19 14  1  0
 23 18  1  0
 28 22  1  0
M  END
>  <Name>  (1198) 
clavaric acid

>  <URL>  (1198) 
https://mibig.secondarymetabolites.org/repository/BGC0001248/

>  <smiles>  (1198) 
C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4(C)C)OC(=O)CC(C)(CC(=O)O)O)C)C)C

$$$$
nivalenol
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 13 17  1  1
 12 18  1  6
 11 19  1  1
 10 20  1  6
  5 21  1  6
 21 22  1  0
  7  2  1  0
 17  4  1  0
 14 10  1  0
 16 14  1  0
M  END
>  <Name>  (1199) 
nivalenol

>  <URL>  (1199) 
https://mibig.secondarymetabolites.org/repository/BGC0001278/

>  <smiles>  (1199) 
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO

$$$$
deoxynivalenol
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 13 17  1  1
 12 18  1  6
 10 19  1  6
  5 20  1  6
 20 21  1  0
  7  2  1  0
 17  4  1  0
 14 10  1  0
 16 14  1  0
M  END
>  <Name>  (1200) 
deoxynivalenol

>  <URL>  (1200) 
https://mibig.secondarymetabolites.org/repository/BGC0001278/

>  <smiles>  (1200) 
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO

$$$$
3-acetyldeoxynivalenol
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6628    1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    2.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 13 17  1  1
 12 18  1  6
 18 19  1  0
 19 20  2  0
 19 21  1  0
 10 22  1  6
  5 23  1  6
 23 24  1  0
  7  2  1  0
 17  4  1  0
 14 10  1  0
 16 14  1  0
M  END
>  <Name>  (1201) 
3-acetyldeoxynivalenol

>  <URL>  (1201) 
https://mibig.secondarymetabolites.org/repository/BGC0001278/

>  <smiles>  (1201) 
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO

$$$$
15-acetyldeoxynivalenol
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368    1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  6  9  1  6
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  1
 12 18  1  6
 10 19  1  6
  5 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  7  2  1  0
 17  4  1  0
 14 10  1  0
 16 14  1  0
M  END
>  <Name>  (1202) 
15-acetyldeoxynivalenol

>  <URL>  (1202) 
https://mibig.secondarymetabolites.org/repository/BGC0001278/

>  <smiles>  (1202) 
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H](C34CO4)O2)O)C)COC(=O)C

$$$$
neosolaniol
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 12 16  1  1
 11 17  1  6
 10 18  1  1
 18 19  1  0
 19 20  2  0
 19 21  1  0
  9 22  1  6
  5 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  7  2  1  0
 16  4  1  0
 13  9  1  0
 15 13  1  0
M  END
>  <Name>  (1203) 
neosolaniol

>  <URL>  (1203) 
https://mibig.secondarymetabolites.org/repository/BGC0001278/

>  <smiles>  (1203) 
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C

$$$$
calonectrin
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    2.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  1
 10 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  6
  5 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  7  2  1  0
 15  4  1  0
 12  8  1  0
 14 12  1  0
M  END
>  <Name>  (1204) 
calonectrin

>  <URL>  (1204) 
https://mibig.secondarymetabolites.org/repository/BGC0001278/

>  <smiles>  (1204) 
CC1=C[C@@H]2[C@](CC1)([C@]3(C[C@H]([C@H](C34CO4)O2)OC(=O)C)C)COC(=O)C

$$$$
apotrichodiol
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    0.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412   -0.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912   -2.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -3.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -3.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8330   -0.6597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    1.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  1
 14 15  1  0
 10 16  1  6
  8 17  1  1
  5 18  1  6
  7  2  1  0
 13  4  1  0
 12  8  1  0
M  END
>  <Name>  (1205) 
apotrichodiol

>  <URL>  (1205) 
https://mibig.secondarymetabolites.org/repository/BGC0001278/

>  <smiles>  (1205) 
CC1=C[C@H]2[C@](CC1)([C@]3(C[C@H](C[C@]3(O2)CO)O)C)C

$$$$
isotrichotriol
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -6.5425   -2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5006   -1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031   -0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4166    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8720    1.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9248    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9376    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1771    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    2.4322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7808    4.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -1.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  1
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  1
 11 17  1  1
  9 18  1  6
  4 19  1  0
  7  2  1  0
 13  9  1  0
 15 13  1  0
M  END
>  <Name>  (1206) 
isotrichotriol

>  <URL>  (1206) 
https://mibig.secondarymetabolites.org/repository/BGC0001278/

>  <smiles>  (1206) 
CC1=CC([C@@](CC1)(C)[C@]2(C[C@H]([C@H](C23CO3)O)O)C)O

$$$$
15-decalonectrin
     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    2.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  8 20  1  0
  5 21  1  0
 21 22  1  0
  7  2  1  0
 15  4  1  0
 12  8  1  0
 14 12  1  0
M  END
>  <Name>  (1207) 
15-decalonectrin

>  <URL>  (1207) 
https://mibig.secondarymetabolites.org/repository/BGC0001278/

>  <smiles>  (1207) 
CC1=CC2C(CC1)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO

$$$$
T-2 Toxin
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 18 22  1  1
 17 23  1  6
 16 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 15 28  1  6
  5 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  7  2  1  0
 22  4  1  0
 19 15  1  0
 21 19  1  0
M  END
>  <Name>  (1208) 
T-2 Toxin

>  <URL>  (1208) 
https://mibig.secondarymetabolites.org/repository/BGC0001278/

>  <smiles>  (1208) 
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C

$$$$
3-acetyl T-2 toxin
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8330    0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -3.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330   -4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 19 23  1  6
 18 24  1  6
 24 25  1  0
 25 26  2  0
 25 27  1  0
 16 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 15 32  1  1
  5 33  1  6
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
  7  2  1  0
 23  4  1  0
 20 15  1  0
 22 20  1  0
M  END
>  <Name>  (1209) 
3-acetyl T-2 toxin

>  <URL>  (1209) 
https://mibig.secondarymetabolites.org/repository/BGC0001278/

>  <smiles>  (1209) 
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H](C[C@H]([C@H]([C@]34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C

$$$$
cacibiocin B
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0218    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8650    3.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3921    1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 18 22  1  0
 14 23  2  0
  9 24  1  0
 24 25  2  0
 25 26  1  0
 25  2  1  0
 12  7  1  0
 22 15  1  0
M  END
>  <Name>  (1210) 
cacibiocin B

>  <URL>  (1210) 
https://mibig.secondarymetabolites.org/repository/BGC0001154/

>  <smiles>  (1210) 
OC1=C(Cl)C(OC2=O)=C(C(O[H])=C2N([H])C(C3=C([H])C([H])=C(C(O)=O)N3[H])=O)C([H])=C1Cl

$$$$
Burkholdac A
     RDKit          2D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.8989    3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6323    2.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    5.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    6.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    6.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    5.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954    1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591    0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9629    2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.4672    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -2.6807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    3.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0154    3.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    5.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    7.4528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7364    8.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5782    4.8573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 13 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 24 34  2  0
 22 11  1  0
 28 21  1  0
M  END
>  <Name>  (1211) 
Burkholdac A

>  <URL>  (1211) 
https://mibig.secondarymetabolites.org/repository/BGC0000964/

>  <smiles>  (1211) 
O=C(NC(C(C)C)C(O)CC1=O)C(CSSCC/C=C/C2O1)NC(C(NC(C2)=O)CCSC)=O

$$$$
pestheic acid
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  1  0
 11 21  1  0
 10 22  1  0
  5 23  1  0
 23 24  2  0
 23 25  1  0
  4 26  1  0
  7  2  1  0
 14  9  1  0
M  END
>  <Name>  (1212) 
pestheic acid

>  <URL>  (1212) 
https://mibig.secondarymetabolites.org/repository/BGC0000121/

>  <smiles>  (1212) 
CC1=CC(=C(C(=C1)OC2=C(C(=C(C=C2C(=O)OC)OC)Cl)O)C(=O)O)O

$$$$
K-252a
     RDKit          2D

 35 42  0  0  0  0  0  0  0  0999 V2000
    3.4199   -7.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -5.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841   -5.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0514   -3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -5.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -5.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0212   -7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8846   -8.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2541   -9.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2399  -10.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -8.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4728   -7.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -6.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0673   -5.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0650   -5.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8913   -4.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561   -3.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -1.5961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -6.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -7.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6342   -7.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -8.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -5.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
  3 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
  3 35  1  1
  6  2  1  0
 24  2  1  0
 26  7  1  0
 13  8  1  0
 26 14  1  0
 29 15  1  0
 25 17  1  0
 23 18  1  0
M  END
>  <Name>  (1213) 
K-252a

>  <URL>  (1213) 
https://mibig.secondarymetabolites.org/repository/BGC0000814/

>  <smiles>  (1213) 
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)OC)O

$$$$
amphotericin
     RDKit          2D

 65 67  0  0  0  0  0  0  0  0999 V2000
   -9.4958  -16.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7458  -15.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864  -16.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375  -16.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432  -16.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489  -16.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -16.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405  -15.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882  -14.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488  -13.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092  -12.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431  -11.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -9.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -6.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -5.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092   -3.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375    0.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3864    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7458   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9746   -1.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0352   -2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8956   -3.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5295   -5.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9177   -6.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0485   -8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9177   -9.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3949   -9.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5295  -11.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8956  -12.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0352  -13.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9746  -14.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9387  -15.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1843  -14.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1946  -13.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3949   -6.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1946   -3.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4958    0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8994    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4432    2.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594   -0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -3.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -3.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073   -5.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -6.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2054   -5.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2054   -3.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -3.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044   -3.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5044   -6.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063   -7.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -6.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 40 43  1  1
 39 44  1  6
 34 45  1  6
 32 46  1  6
 29 47  1  1
 28 48  1  6
 26 49  1  6
 23 50  1  1
 21 51  1  6
 20 52  1  1
 52 53  2  0
 52 54  1  0
 17 55  1  1
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 59 63  1  0
 58 64  1  0
 57 65  1  0
 41  2  1  0
 24 19  1  0
 61 56  1  0
M  END
>  <Name>  (1214) 
amphotericin

>  <URL>  (1214) 
https://mibig.secondarymetabolites.org/repository/BGC0000015/

>  <smiles>  (1214) 
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O

$$$$
Thiocillin I
     RDKit          2D

 77 84  0  0  0  0  0  0  0  0999 V2000
   -1.6698    3.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    3.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262    3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -3.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783   -3.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011   -4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293   -5.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857   -5.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857   -5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536   -7.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -7.0808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6421   -5.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -6.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9703   -4.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930   -3.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6578    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9320   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731   -1.9723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3869    2.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8479    5.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5235    3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4585    2.8045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.5342    6.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7223    7.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0325    6.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7188    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2171    8.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9034    9.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9069    9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4087    9.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5933   10.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7814   11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4678   13.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6559   14.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9660   13.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    4.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9703    5.3963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6421    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8339    7.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0684    6.1520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    6.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665    7.9414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    6.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2293    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9011    5.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490    6.6308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7783    4.4016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    7.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    8.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168    7.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158   -4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9158   -6.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6386   -4.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834   -6.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -5.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -7.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 40 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 46 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 28 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 58 61  1  0
 61 62  2  0
 61 63  1  0
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 65 66  2  0
 65 67  1  0
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 21 71  1  0
 71 72  1  0
 71 73  1  0
 12 74  1  0
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 74 76  1  0
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  3 67  1  0
  8  4  1  0
 17 13  1  0
 26 22  1  0
 32 27  1  0
 37 33  1  0
 42 38  1  0
 60 56  1  0
M  END
>  <Name>  (1215) 
Thiocillin I

>  <URL>  (1215) 
https://mibig.secondarymetabolites.org/repository/BGC0000612/

>  <smiles>  (1215) 
C/C=C/1\C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C/C)/C(=O)NCC(C)O)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)O)C(C)(C)O

$$$$
thiocoraline
     RDKit          2D

 76 81  0  0  0  0  0  0  0  0999 V2000
    5.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -3.7404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -4.2535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -3.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0900    8.2339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2014   10.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0691    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681   -1.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1595   -6.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4095   -7.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -8.9581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2077   -2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3567   -1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7181   -5.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9095  -10.9483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191  -11.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9891  -13.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3610  -17.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6910  -15.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9200   -5.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
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 17 18  1  0
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 31 32  2  0
 32 33  1  0
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 34 35  1  0
 35 36  2  0
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 12 38  1  0
 38 39  1  0
 39 40  1  0
 11 41  1  0
  8 42  1  0
 42 43  1  0
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 43 45  1  0
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 46 47  1  0
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 49 50  1  0
 50 51  1  0
 51 52  1  0
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 54 55  1  0
 55 56  1  0
 56 57  2  0
 55 58  1  0
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 59 60  1  0
 60 61  1  0
 49 62  1  0
 62 63  1  0
 63 64  2  0
 63 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 68 69  1  0
 69 70  2  0
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 42 76  1  0
 22  2  1  0
 56  3  1  0
 36 27  1  0
 34 29  1  0
 74 65  1  0
 72 67  1  0
M  END
>  <Name>  (1216) 
thiocoraline

>  <URL>  (1216) 
https://mibig.secondarymetabolites.org/repository/BGC0000445/

>  <smiles>  (1216) 
CN1C2CSSCC(C(=O)N(C(C(=O)SCC(C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)CSC)C)N(C(=O)CNC(=O)C(CSC(=O)C(N(C2=O)C)CSC)NC(=O)C5=NC6=CC=CC=C6C=C5O)C

$$$$
lipopolysaccharide
     RDKit          2D

330347  0  0  0  0  0  0  0  0999 V2000
   18.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (1217) 
lipopolysaccharide

>  <URL>  (1217) 
https://mibig.secondarymetabolites.org/repository/BGC0000772/

>  <smiles>  (1217) 
CCCCCCCCCCCCCCCC1[C@H](OC([C@H]([C@@H]1OC(=O)CC(CCCCCCCCCCC)O)O)CO[C@H]2[C@H](C([C@@H](C(O2)CO[C@@]3(CC([C@H](C(O3)C(CO)O)O[C@H]4[C@@H](C([C@@H](C(O4)C(CO)O)OP(=O)(O)OP(=O)(O)OCCN)O[C@@H]5[C@@H](C([C@@H](C(O5)C(CO[C@@H]6[C@@H](C([C@](CO6)(C(CO)O)O)O)O)O)OP(=O)(O)O)O[C@@H]7C(C([C@@H](C(O7)CO[C@@H]8C(C([C@H](C(O8)CO)O)O)O)O)O[C@@H]9C(C([C@H](C(O9)CO)O)O)O[C@@H]1C(C([C@@H](C(O1)CO)O[C@@H]1C(C([C@H](C(O1)CO)O)OC1[C@@H](C(C([C@@H](O1)C)O[C@@H]1C(C([C@@H](C(O1)CO)O)O[C@@H]1C(C[C@H](C(O1)C)O)O)O[C@@H]1C(C([C@H](C(O1)CO)O)O)O)O)O)O)O)O[C@@H]1[C@H](C([C@@H](C(O1)CO)O)O)NC(=O)C)O)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O[C@@]1(CC([C@H](C(O1)C(CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)O)OC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)NC(=O)CC(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CP(=O)(O)O

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (1218) 
carotenoid

>  <URL>  (1218) 
https://mibig.secondarymetabolites.org/repository/BGC0000636/

>  <smiles>  (1218) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
desosamine
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  4 10  1  0
 10 11  1  0
 10 12  1  0
  7  2  1  0
M  END
>  <Name>  (1219) 
desosamine

>  <URL>  (1219) 
https://mibig.secondarymetabolites.org/repository/BGC0000899/

>  <smiles>  (1219) 
CC1CC(C(C(O1)O)O)N(C)C

$$$$
argimycin PI
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.3463   -9.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729  -10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847  -11.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -9.5216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260  -10.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0526  -11.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113  -11.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -6.5871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 15  1  0
 23 18  1  0
M  END
>  <Name>  (1220) 
argimycin PI

>  <URL>  (1220) 
https://mibig.secondarymetabolites.org/repository/BGC0001433/

>  <smiles>  (1220) 
O=C(O)[C@@H](NC(C)=O)CS/C(C)=C([H])/C([H])=C1C=CC2=C\\1C=CC=N2

$$$$
Argimycin PII
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -1.6453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7227   -2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640   -1.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3787   -0.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5759   -3.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256    0.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6403    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3284    2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0669    0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -4.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  7  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  3 14  1  0
  1 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 15  1  0
 23 18  1  0
M  END
>  <Name>  (1221) 
Argimycin PII

>  <URL>  (1221) 
https://mibig.secondarymetabolites.org/repository/BGC0001433/

>  <smiles>  (1221) 
[H]C(/C([H])=C(SC[C@@H](C(O)=O)NC(C)=O)\\C)=C1C=CC2=C\\1C=CC=N2

$$$$
Argimycin PIII
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
M  END
>  <Name>  (1222) 
Argimycin PIII

>  <URL>  (1222) 
https://mibig.secondarymetabolites.org/repository/BGC0001433/

>  <smiles>  (1222) 
C/C=C/C=C/C=C/C1=NCCCC1

$$$$
Argimycin PIV
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -4.6904   -6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  6
 14  5  1  0
 14  8  1  0
M  END
>  <Name>  (1223) 
Argimycin PIV

>  <URL>  (1223) 
https://mibig.secondarymetabolites.org/repository/BGC0001433/

>  <smiles>  (1223) 
C/C=C/C=C1C=C[C@]2([H])NCC[C@@H](O)[C@@]2\\1O

$$$$
Argimycin PV
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -4.6904   -6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418   -1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13  5  1  0
 13  8  1  0
M  END
>  <Name>  (1224) 
Argimycin PV

>  <URL>  (1224) 
https://mibig.secondarymetabolites.org/repository/BGC0001433/

>  <smiles>  (1224) 
C/C=C/C=C1C=C[C@]2([H])NCCC[C@@]2\\1O

$$$$
Argimycin PVI
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -4.6904   -6.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13  5  1  0
 13  8  1  0
M  END
>  <Name>  (1225) 
Argimycin PVI

>  <URL>  (1225) 
https://mibig.secondarymetabolites.org/repository/BGC0001433/

>  <smiles>  (1225) 
C/C=C/C=C1C=C[C@]2([H])NCCC[C@@]2\\1[H]

$$$$
Argimycin PIX
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13  8  1  0
M  END
>  <Name>  (1226) 
Argimycin PIX

>  <URL>  (1226) 
https://mibig.secondarymetabolites.org/repository/BGC0001433/

>  <smiles>  (1226) 
C/C=C/C=C/CCC1NCCCC1

$$$$
cyclothiazomycin B
     RDKit          2D

102111  0  0  0  0  0  0  0  0999 V2000
   -6.5244   15.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0571   15.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5936   14.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   14.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2713   15.9371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   14.4280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1640   14.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   13.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777   14.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   12.5245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333   11.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   10.5781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072    8.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    7.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    5.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543    5.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    4.2249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9206    2.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3386    2.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    0.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252    0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414   -0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0145    0.7823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7076    2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7853    3.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2277    2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5923    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5146    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0722    0.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9645    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3339    1.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5873    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8659    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5502   -0.1765    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6924    3.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6204    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3474    5.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2790    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4488    3.0976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8546    6.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3025    6.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1287    8.4090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1626    9.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6601    9.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9556   11.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5130   12.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8462   14.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3429   14.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8995   12.8770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9725   15.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9145   16.4537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6996   17.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9790   18.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1191   17.1419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3594   18.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9284   18.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4438   18.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2127   19.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6752   19.6262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   18.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971   20.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   18.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   17.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   17.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   16.2359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   19.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214   20.4626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   19.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6136    4.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9464    3.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1537    5.7571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3803    7.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2829    8.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8660   10.1776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1490   11.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6447   11.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2150   10.2215    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1656   12.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1853   13.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9617   13.5226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8789    7.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0753   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5839   12.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1129   11.8490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303   15.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
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 58 54  1  0
 63 59  1  0
 68 64  1  0
M  END
>  <Name>  (1227) 
cyclothiazomycin B

>  <URL>  (1227) 
https://mibig.secondarymetabolites.org/repository/BGC0001145/

>  <smiles>  (1227) 
C/C=C\1/C(=O)NC2(C(=O)N[C@H](C(=O)NCC(=O)N/C(=C\C)/C(=O)N3CCC[C@H]3C(=O)N[C@H](C4=C(C=CC(=N4)C5=NC(=CS5)C6=N[C@H](CS6)C(=O)NC(=C)C7=NC(=CS7)C8=NC(=CS8)C9=N[C@H](CS9)C(=O)N[C@@H](CS2)C(=O)O)C(=O)N[C@H](C2=NC(CS2)C(=O)N1)CC(=O)N)C)CCCNC(=N)N)C

$$$$
Myxothiazol
     RDKit          2D

 33 34  0  0  0  0  0  0  0  0999 V2000
    5.7760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    1.1682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3041    3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0541    2.3817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5541    2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0541    4.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3041    6.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0541    7.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5541    7.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3041    8.8769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3041    6.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    6.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0541    7.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5541    4.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    3.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    3.1317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  1  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 21 29  1  1
 15 30  2  0
 30 31  1  0
 12 32  2  0
 32 33  1  0
 33 10  1  0
 31 13  1  0
M  END
>  <Name>  (1228) 
Myxothiazol

>  <URL>  (1228) 
https://mibig.secondarymetabolites.org/repository/BGC0001024/

>  <smiles>  (1228) 
C(=C/C(C)C)\C=C\[C@H](C)C1=NC(C2=NC(/C=C/[C@H](OC)[C@H](/C(=C\C(N)=O)/OC)C)=CS2)=CS1

$$$$
lactocillin
     RDKit          2D

 81 90  0  0  0  0  0  0  0  0999 V2000
   13.4809    0.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1641    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4084   -2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7252   -1.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0057   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7615   -0.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3722   -3.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8836    0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7629    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3036    2.6563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5225    1.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273    1.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2462   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869    0.3218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6662    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0689    1.8797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    2.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -4.6105    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134   -5.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9455   -7.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4443   -7.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -8.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -9.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249   -8.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -9.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144  -10.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915  -11.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3852  -11.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -6.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -2.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5189   -2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5551   -4.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    5.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    6.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    8.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    8.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339    9.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    9.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   11.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   11.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4625   12.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7112    9.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1261    9.1376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3808    8.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4024    7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1313    5.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5254    4.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5616    2.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2380    1.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5732    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6059   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3924   -1.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0031   -2.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1015   -3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4125   -2.7363    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8279   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7434   -2.1696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1671    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0546    2.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6719    5.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1062    6.8154    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3481    9.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8389   10.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348   11.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6157   10.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3162    8.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    7.2555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    4.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    4.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0509    2.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4989    0.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  4  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27 37  2  0
 24 38  1  0
 38 39  1  0
 39 40  2  0
 23 41  2  0
 19 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 48 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 60 66  1  0
 66 67  1  0
 66 68  1  0
 58 69  2  0
 57 70  2  0
 70 71  1  0
 54 72  2  0
 72 73  1  0
 52 74  2  0
 46 75  2  0
 45 76  2  0
 76 77  1  0
 42 78  1  0
 78 79  2  0
 16 80  2  0
 12 81  2  0
 81  9  1  0
 80 13  1  0
 79 17  1  0
 41 20  1  0
 32 28  1  0
 36 31  1  0
 63 39  1  0
 77 43  1  0
 71 55  1  0
 65 61  1  0
M  END
>  <Name>  (1229) 
lactocillin

>  <URL>  (1229) 
https://mibig.secondarymetabolites.org/repository/BGC0000628/

>  <smiles>  (1229) 
O=C(NC(C(O)=O)C)C1=CSC(C2=CSC(C3=NC(C4=CSC(C(CSC(C5=CNC6=C5C=CC=C6)=O)NC7=O)=N4)=C(C8=NC(C(NC(C(C)O)C(N/C(C9=NC(C(NC(C%10=NC7CS%10)C(O)C)=O)=CS9)=C\\C)=O)=O)=CS8)C=C3)=N2)=N1

$$$$
bryostatin
     RDKit          2D

 64 67  0  0  0  0  0  0  0  0999 V2000
  -16.6186    6.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1551    5.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6879    4.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2244    3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7571    3.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2936    1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8264    1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3629   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3666   -1.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8957   -0.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4321   -1.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4358   -2.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9030   -2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9067   -3.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4432   -5.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3740   -3.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3777   -4.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9723   -4.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927   -6.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -8.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -9.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216  -10.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -9.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -8.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -8.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -6.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -6.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859   -5.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224   -4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -4.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -5.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4905   -8.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9171   -8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786  -10.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 12 18  1  0
 19 18  1  6
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 35 34  1  1
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 36 37  1  0
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 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 37 43  1  0
 44 43  1  1
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 49 50  1  0
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 49 11  1  0
 50 19  1  0
 33 28  1  0
 45 35  1  0
M  END
>  <Name>  (1230) 
bryostatin

>  <URL>  (1230) 
https://mibig.secondarymetabolites.org/repository/BGC0000174/

>  <smiles>  (1230) 
CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3CC(C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O

$$$$
Esmeraldin
     RDKit          2D

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  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  5  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 22 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 40 46  1  0
 11 47  1  0
 47 48  2  0
 47 49  1  0
 18  2  1  0
  8  3  1  0
 16  4  1  0
 15 10  1  0
 30 17  1  0
 28 19  1  0
 26 21  1  0
 44 39  1  0
M  END
>  <Name>  (1231) 
Esmeraldin

>  <URL>  (1231) 
https://mibig.secondarymetabolites.org/repository/BGC0000935/

>  <smiles>  (1231) 
CC1C2=C3C(=CC=C2)NC4=C(C=CC=C4N3C5=C1C6=NC7=C(C=CC=C7N=C6C(=C5)C(=O)O)C(C)OC(=O)C8=C(C=CC=C8O)C)C(=O)O

$$$$
A-500359 A
     RDKit          2D

 41 44  0  0  0  0  0  0  0  0999 V2000
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    2.0475    9.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1
  2  3  1  0
  3  4  1  1
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  6
 12 11  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  0
 18 25  2  0
 15 26  2  0
 14 27  2  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  6
  6 32  1  6
 32 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  2  0
 34 37  1  0
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 38 39  1  0
 39 40  2  0
 37 41  2  0
 33  2  1  0
 30 12  1  0
 24 17  1  0
 39 36  1  0
M  END
>  <Name>  (1232) 
A-500359 A

>  <URL>  (1232) 
https://mibig.secondarymetabolites.org/repository/BGC0000949/

>  <smiles>  (1232) 
O[C@@H]1[C@H](OC)[C@@]([H])([C@H](C(N)=O)O[C@H]2OC(C(N[C@@H]3C(N[C@H](C)CCC3)=O)=O)=C[C@H](O)[C@@H]2O)O[C@H]1N(C=C4)C(NC4=O)=O

$$$$
A-500359 B
     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
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  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  6
 12 11  1  1
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M  END
>  <Name>  (1233) 
A-500359 B

>  <URL>  (1233) 
https://mibig.secondarymetabolites.org/repository/BGC0000949/

>  <smiles>  (1233) 
O[C@@H]1[C@H](OC)[C@@]([H])([C@H](C(N)=O)O[C@H]2OC(C(N[C@@H]3C(NCCCC3)=O)=O)=C[C@H](O)[C@@H]2O)O[C@H]1N(C=C4)C(NC4=O)=O

$$$$
capsular polysaccharide
     RDKit          2D

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M  END
>  <Name>  (1234) 
capsular polysaccharide

>  <URL>  (1234) 
https://mibig.secondarymetabolites.org/repository/BGC0000744/

>  <smiles>  (1234) 
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)O[C@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)CO)O)O)O)CO)CO)O)O

$$$$
prenylagaramide B
     RDKit          2D

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   -6.7677   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -3.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734   -4.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771   -5.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -7.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9173   -8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -9.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845   -8.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486    2.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    4.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464    2.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 34  1  1
 35 36  1  0
 36 37  2  0
 36 38  1  0
 28 39  1  1
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 43 46  1  0
 24 47  1  1
 47 48  1  0
 48 49  1  0
 48 50  1  0
 20 51  1  1
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 52 53  2  0
 53 54  1  0
 54 55  2  0
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 59 60  1  0
 60 61  2  3
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 61 63  1  0
  9 64  1  1
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 65 66  2  0
 65 67  1  0
  5 38  1  1
 16 12  1  0
 35 31  1  0
 45 40  1  0
 57 52  1  0
M  END
>  <Name>  (1235) 
prenylagaramide B

>  <URL>  (1235) 
https://mibig.secondarymetabolites.org/repository/BGC0000479/

>  <smiles>  (1235) 
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=C(C=C4)O)CC(C)C)CC5=CC=C(C=C5)OCC=C(C)C)CC(=O)N

$$$$
prenylagaramide C
     RDKit          2D

 73 76  0  0  0  0  0  0  0  0999 V2000
  -10.1847    5.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6993    6.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7342    7.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2277    7.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0952    6.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5887    6.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8537    9.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4224    9.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7805   10.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8433   11.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6613   12.6025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   13.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   13.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   13.4709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182   13.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344   12.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   13.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   13.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4214   12.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149   11.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824   13.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759   13.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9019   11.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954   11.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0214   10.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5149   10.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1539    8.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564   14.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6629   14.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   11.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   10.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    8.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    7.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    5.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    4.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7423    3.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990    0.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8930    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4928    0.0464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6045    2.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   10.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   14.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495   15.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158   15.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   17.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3600   15.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7617   14.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0526   11.3027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3195    4.7341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6153    3.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6247    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010    1.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2546   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9124    0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5273    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -0.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6284    1.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6573    2.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0055    2.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7967    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  6
  3  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  2  0
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 20 21  2  0
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 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 21 28  1  0
 28 29  2  0
 16 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 44  2  0
 36 45  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 35 50  2  0
 31 51  2  0
 15 52  2  0
 13 53  1  6
 53 54  1  0
 54 55  1  0
 54 56  1  0
 12 57  2  0
  9 58  2  0
  2 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  6
 64 65  1  0
 65 66  1  0
 65 67  1  0
 63 68  1  0
 68 69  2  0
 61 70  2  0
 60 71  1  6
 71 72  1  0
 72 73  1  0
 29 18  1  0
 43 39  1  0
 68 43  1  0
 73 59  1  0
M  END
>  <Name>  (1236) 
prenylagaramide C

>  <URL>  (1236) 
https://mibig.secondarymetabolites.org/repository/BGC0000479/

>  <smiles>  (1236) 
O=C([C@H]([C@H](CC)C)NC(CNC([C@@H](NC([C@H](CC1=CC=C(OC/C=C(C)/C)C=C1)NC([C@H](C)NC([C@@H](NC([C@@H]2CCCN23)=O)CCC(N)=O)=O)=O)=O)CC(C)C)=O)=O)N4[C@H](C(N[C@@H](CC(C)C)C3=O)=O)CCC4

$$$$
epothilone
     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
   -5.2462   -5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    3.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4452   -1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1727   -4.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472   -2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0347    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3598    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472    2.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8978    5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0644    7.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    8.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    9.3721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    8.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344    7.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    9.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2624    4.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  6
 19 22  1  1
 16 23  1  0
 16 24  1  0
 15 25  1  1
 10 26  1  6
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 26 34  1  0
  6 35  1  1
 20  2  1  0
  8  6  1  0
 32 28  1  0
M  END
>  <Name>  (1237) 
epothilone

>  <URL>  (1237) 
https://mibig.secondarymetabolites.org/repository/BGC0000991/

>  <smiles>  (1237) 
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C

$$$$
Rakicidin A
     RDKit          2D

 43 43  0  0  0  0  0  0  0  0999 V2000
    5.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    5.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    7.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    5.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    5.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4666    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4703   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9375   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9412   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4084   -1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4121   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8794   -2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8831   -3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3503   -2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3540   -4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8212   -3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8249   -4.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2847   -2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -3.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    4.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    3.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -2.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  6
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 14 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  0
 33 35  2  0
 12 36  2  0
  4 37  2  0
  2 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 38 43  2  0
 41 34  1  0
M  END
>  <Name>  (1238) 
Rakicidin A

>  <URL>  (1238) 
https://mibig.secondarymetabolites.org/repository/BGC0001327/

>  <smiles>  (1238) 
CN(CC(N[C@@H]([C@@H](C(N)=O)O)C(OC([C@H](C)CCCCCCCCCCCC(C)C)[C@H](C)C(N1)=O)=O)=O)C(/C=C/C1=C)=O

$$$$
Rakicidin B
     RDKit          2D

 44 44  0  0  0  0  0  0  0  0999 V2000
    5.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147    3.4307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771    3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6797    5.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    7.4528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500    5.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    5.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957    1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592    2.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9994   -0.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4666    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4703   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9375   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9412   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4084   -1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4121   -2.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8794   -2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8831   -3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3503   -2.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3540   -4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8212   -3.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.8249   -4.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2921   -4.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3614   -6.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5285   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -1.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184   -2.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -3.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1319   -3.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5537    4.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    3.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138   -2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1147   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3771   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339   -5.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658   -2.0773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  1  6
  6 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 14 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 34 36  2  0
 12 37  2  0
  4 38  2  0
  2 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 39 44  2  0
 42 35  1  0
M  END
>  <Name>  (1239) 
Rakicidin B

>  <URL>  (1239) 
https://mibig.secondarymetabolites.org/repository/BGC0001327/

>  <smiles>  (1239) 
CN(CC(N[C@@H]([C@@H](C(N)=O)O)C(OC([C@H](C)CCCCCCCCCCCCC(C)C)[C@H](C)C(N1)=O)=O)=O)C(/C=C/C1=C)=O

$$$$
Retimycin A
     RDKit          2D

 82 89  0  0  0  0  0  0  0  0999 V2000
    7.9317    9.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6442   11.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   11.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572   10.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    9.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    8.1142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    6.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    5.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814    5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    4.7662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    3.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001    4.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    3.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061    1.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8747    0.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8477    0.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    0.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0296    1.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3923    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6165    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9792    1.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2035    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5662    1.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7905    0.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6521   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2894   -1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0651   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7024   -1.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4781   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1154   -1.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6797    3.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322    3.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5245    4.7864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0698    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3913    6.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294    7.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    8.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    9.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    8.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8829    8.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982    9.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   10.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    9.6093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675    7.2151    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    5.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638    9.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542   11.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228   12.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   12.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141   12.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   12.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   13.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   12.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   12.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803   12.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089   13.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8696   14.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932   10.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1054    8.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7718    3.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6177   -1.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    2.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573    4.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0237    9.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685   12.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2312   11.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4555   12.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8182   11.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0425   12.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9041   14.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5414   14.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3171   13.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9544   14.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301   13.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3674   14.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 17 19  1  0
 16 20  1  0
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 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 26 38  2  0
 24 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
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 48 50  2  0
 47 51  1  0
 51 52  1  0
 46 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
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 56 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
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 53 65  2  0
 43 66  2  0
 39 67  2  0
 20 68  2  0
 13 69  2  0
  9 70  2  0
  5 71  2  0
  2 72  1  0
 72 73  2  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  2  0
 77 78  1  0
 78 79  2  0
 79 80  1  0
 80 81  2  0
 81 82  1  0
 62  4  1  0
 52 12  1  0
 19 16  1  0
 36 27  1  0
 34 29  1  0
 59 56  1  0
 81 72  1  0
 79 74  1  0
M  END
>  <Name>  (1240) 
Retimycin A

>  <URL>  (1240) 
https://mibig.secondarymetabolites.org/repository/BGC0001228/

>  <smiles>  (1240) 
O=C(NC1C(NC(C)C(N(C)C2C(N(C)C3(C(C)C3)C(OC(C)C(NC(C4=NC5=CC=CC=C5C=C4O)=O)C(NC(C)C(N(C)C(C(S(C)=O)SC2)C(N(C)C6(C(C)C6)C(OC1C)=O)=O)=O)=O)=O)=O)=O)=O)C7=NC8=CC=CC=C8C=C7O

$$$$
meridamycin
     RDKit          2D

 58 60  0  0  0  0  0  0  0  0999 V2000
    8.6201   -5.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469   -7.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494   -7.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1889   -5.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948   -4.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -2.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226   -0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7226   -0.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5500   -2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -1.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1771   -2.5367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948   -4.4855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1889   -5.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972   -4.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2972   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981   -2.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9981   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4494   -7.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -8.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8394   -9.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9320  -10.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3093  -10.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820  -11.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852  -12.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526  -12.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8994  -13.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5726  -14.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899  -14.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -14.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -15.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899  -14.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358  -15.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994  -13.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526  -12.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1168  -13.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820  -11.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320  -10.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093  -10.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622   -8.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394   -9.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4442   -0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2271   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3182   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7552   -2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9723   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0633    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353    0.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  1
 23 28  1  0
 28 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  1
 31 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  1  1
 39 41  1  0
 41 42  1  0
 41 43  2  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  1
  6 51  1  6
 51 52  1  0
 51 53  2  0
 53 54  1  0
 54 55  1  6
 54 56  1  0
 56 57  1  6
 56 58  1  0
 49  3  1  0
 15 10  1  0
 26 20  1  0
M  END
>  <Name>  (1241) 
meridamycin

>  <URL>  (1241) 
https://mibig.secondarymetabolites.org/repository/BGC0001013/

>  <smiles>  (1241) 
CC\C1=C/C[C@H](OC(=O)C2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](O)[C@H](C)[C@@H](O)C[C@@H](O)C[C@H](O)\C(C)=C/[C@@H](C)CC(C)[C@@H]1O)C(\C)=C\[C@@H](C)[C@@H](C)O

$$$$
monensin
     RDKit          2D

 47 51  0  0  0  0  0  0  0  0999 V2000
    3.8575    6.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    5.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3174    3.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674    2.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637    1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501    3.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593   -2.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -3.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -2.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9322   -4.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5619   -5.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1458   -5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   -6.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025   -7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186   -7.5988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -6.7171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4618   -9.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161   -4.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7296   -5.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729   -3.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9864   -0.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    4.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867    3.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1014    4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    6.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    5.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    7.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    8.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7413    9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913    8.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7413    7.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6404    7.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0499    8.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6404    9.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4913   11.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    8.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 20 26  1  0
 26 27  1  0
 15 28  1  0
 14 29  1  0
  8 30  1  0
  3 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 40 44  1  0
 39 45  1  0
 37 46  1  0
 32 47  1  0
  7  3  1  0
 12  8  1  0
 17 11  1  0
 35 31  1  0
 41 36  1  0
M  END
>  <Name>  (1242) 
monensin

>  <URL>  (1242) 
https://mibig.secondarymetabolites.org/repository/BGC0000100/

>  <smiles>  (1242) 
CCC1(CCC(O1)C2(CCC3(O2)CC(C(C(O3)C(C)C(C(C)C(=O)O)OC)C)O)C)C4C(CC(O4)C5C(CC(C(O5)(CO)O)C)C)C

$$$$
alpha-lipomycin
     RDKit          2D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1317    2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6682    1.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5583    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7718    2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1421    2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3556    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7260    2.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.1988    0.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5583    4.6471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7718    5.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1317    5.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6682    6.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  6
 12 14  1  0
  4 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 14  6  1  0
 41 30  1  0
M  END
>  <Name>  (1243) 
alpha-lipomycin

>  <URL>  (1243) 
https://mibig.secondarymetabolites.org/repository/BGC0001003/

>  <smiles>  (1243) 
CC(C)C(O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)\\C=C(C)\C=C\C=C\C=C\C=C\C(=O)C1=C(O)C(CCC(O)=O)N(C)C1=O

$$$$
prodigiosin
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152   -1.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0299   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198    0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1698    1.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6616    2.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9734    3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6744    4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5597    3.2718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9280    0.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0720   -3.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -3.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 15 21  1  0
 13 22  1  0
 22 23  1  0
  7 24  1  0
 10  6  1  0
 12 21  1  0
 16 20  1  0
M  END
>  <Name>  (1244) 
prodigiosin

>  <URL>  (1244) 
https://mibig.secondarymetabolites.org/repository/BGC0000258/

>  <smiles>  (1244) 
CCCCCC1=C(NC(=C1)/C=C\2/C(=C/C(=C/3\C=CC=N3)/N2)OC)C

$$$$
non-acetylated open-chain sophorolipid
     RDKit          2D

 43 44  0  0  0  0  0  0  0  0999 V2000
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  1
 28 29  1  0
 25 30  1  6
 24 31  1  1
 23 32  1  6
 33 32  1  6
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  6
 39 40  1  0
 36 41  1  1
 35 42  1  6
 34 43  1  1
 27 22  1  0
 38 33  1  0
M  END
>  <Name>  (1245) 
non-acetylated open-chain sophorolipid

>  <URL>  (1245) 
https://mibig.secondarymetabolites.org/repository/BGC0001274/

>  <smiles>  (1245) 
CC(CCCCCC/C=C\CCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

$$$$
diacetylated lactonic sophorolipid
     RDKit          2D

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.5305    8.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    7.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    8.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6362    8.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0590    7.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268    7.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3659    6.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1159    4.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5332    3.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5936    1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2936    0.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6505   -1.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5027   -3.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -3.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421   -3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -3.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8470   -5.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -3.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    4.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    5.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146    6.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    6.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1327    5.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    6.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    7.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4236    9.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757   10.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7708   10.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   11.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3527    5.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485    2.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  6
 25 28  1  1
 24 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 35 34  1  1
 35 36  1  0
 33 37  1  1
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 32 42  1  6
 31 43  1  1
 22 44  1  6
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 36  2  1  0
 26 21  1  0
 35 30  1  0
M  END
>  <Name>  (1246) 
diacetylated lactonic sophorolipid

>  <URL>  (1246) 
https://mibig.secondarymetabolites.org/repository/BGC0001274/

>  <smiles>  (1246) 
CC1CCCCCC/C=C/CCCCCCCC(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O1)COC(=O)C)O)O)COC(=O)C

$$$$
shinorine
     RDKit          2D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    0.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  2  0
 10 11  1  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  2  0
 10 16  1  0
M  END
>  <Name>  (1247) 
shinorine

>  <URL>  (1247) 
https://mibig.secondarymetabolites.org/repository/BGC0000427/

>  <smiles>  (1247) 
O[C@](CC(NCC(O)=O)=C/1OC)(CO)CC1=N/[C@@H](CO)C(O)=O

$$$$
4-deoxygadusol
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    3.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
  8 12  1  0
  6 13  2  0
 12  2  1  0
M  END
>  <Name>  (1248) 
4-deoxygadusol

>  <URL>  (1248) 
https://mibig.secondarymetabolites.org/repository/BGC0000427/

>  <smiles>  (1248) 
OC1=C(OC)C(C[C@](O)(CO)C1)=O

$$$$
mycosporine glycine
     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    3.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 13 17  1  0
 17  2  1  0
M  END
>  <Name>  (1249) 
mycosporine glycine

>  <URL>  (1249) 
https://mibig.secondarymetabolites.org/repository/BGC0000427/

>  <smiles>  (1249) 
O=C1C(OC)=C(NCC(O)=O)C[C@@](O)(CO)C1

$$$$
Endophenazine A
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 13 19  2  0
 19 20  1  0
 20 21  2  0
  2 22  2  0
 21  3  1  0
 21  7  1  0
 19  9  1  0
M  CHG  1   1  -1
M  END
>  <Name>  (1250) 
Endophenazine A

>  <URL>  (1250) 
https://mibig.secondarymetabolites.org/repository/BGC0001080/

>  <smiles>  (1250) 
[O-]C(C1=C([H])C([H])=C([H])C2=NC3=C([H])C([H])=C([H])C(C([H])([H])/C([H])=C(C([H])([H])[H])/C([H])([H])[H])=C3N=C21)=O

$$$$
Endophenazine B
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  2  0
 21 23  1  0
  2 24  1  0
 11  5  1  0
 19 10  1  0
 18 13  1  0
M  CHG  1  23  -1
M  END
>  <Name>  (1251) 
Endophenazine B

>  <URL>  (1251) 
https://mibig.secondarymetabolites.org/repository/BGC0001080/

>  <smiles>  (1251) 
CC(=CCC1=CC(=O)C=C2C1=NC3=C(C=CC=C3N2C)C(=O)[O-])C

$$$$
pederin
     RDKit          2D

 35 36  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1758   -1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3249   -2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0644   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6549   -4.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5058   -3.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3944   -5.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244   -7.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -8.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544   -9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358   -5.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263   -5.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3249   -5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5644   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7344   -1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2872    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 17 27  1  0
 17 28  1  0
 16 29  1  6
 13 30  1  0
 30 31  1  0
  9 32  1  6
  5 33  1  6
 33 34  1  0
  3 35  1  1
  7  2  1  0
 19 14  1  0
M  END
>  <Name>  (1252) 
pederin

>  <URL>  (1252) 
https://mibig.secondarymetabolites.org/repository/BGC0001108/

>  <smiles>  (1252) 
C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@H]([C@@H]2C[C@H](C([C@H](O2)C[C@@H](COC)OC)(C)C)O)OC)O)OC)C

$$$$
pseudopederin
     RDKit          2D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1758   -1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3249   -2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0644   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6549   -4.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5058   -3.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3944   -5.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244   -7.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -8.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544   -9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358   -5.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263   -5.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3249   -5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5644   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7344   -1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2872    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 17 27  1  0
 17 28  1  0
 16 29  1  0
 13 30  1  0
 30 31  1  0
  9 32  1  0
  5 33  1  0
  3 34  1  0
  7  2  1  0
 19 14  1  0
M  END
>  <Name>  (1253) 
pseudopederin

>  <URL>  (1253) 
https://mibig.secondarymetabolites.org/repository/BGC0001108/

>  <smiles>  (1253) 
CC1C(OC(CC1=C)(C(C(=O)NC(C2CC(C(C(O2)CC(COC)OC)(C)C)O)OC)O)O)C

$$$$
pederone
     RDKit          2D

 35 36  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  5  9  1  0
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 10 11  2  0
 10 12  1  0
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 13 14  1  0
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 33 34  1  0
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  7  2  1  0
 20 14  1  0
M  END
>  <Name>  (1254) 
pederone

>  <URL>  (1254) 
https://mibig.secondarymetabolites.org/repository/BGC0001108/

>  <smiles>  (1254) 
CC1C(OC(CC1=C)(C(C(=O)NC(C2CC(=O)C(C(O2)CC(COC)OC)(C)C)OC)O)OC)C

$$$$
apoptolidin
     RDKit          2D

 79 83  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (1255) 
apoptolidin

>  <URL>  (1255) 
https://mibig.secondarymetabolites.org/repository/BGC0000021/

>  <smiles>  (1255) 
C[C@@H]1/C=C(/C=C(/C=C(/C(=O)O[C@@H](C[C@@H]([C@H](CC/C=C(/C=C/[C@H]1O[C@H]2[C@H]([C@@H]([C@H]([C@@H](O2)C)OC)O)O)\C)O)OC)[C@H]([C@]3([C@@H]([C@H]([C@H]([C@H](O3)C[C@H](COC)OC4C[C@]([C@H]([C@@H](O4)C)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)OC)(C)O)C)O)C)O)O)\C)\C)\C

$$$$
aphidicolin
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (1256) 
aphidicolin

>  <URL>  (1256) 
https://mibig.secondarymetabolites.org/repository/BGC0000676/

>  <smiles>  (1256) 
C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@H](C3)C4)(CO)O)(C)CO)O

$$$$
Aphidicolan-16beta-ol
     RDKit          2D

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   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -1.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387   -3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240   -4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672   -2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336   -4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6295   -2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 14 18  1  6
 14 19  1  0
  6 20  1  0
  6 21  1  0
  7  2  1  0
 11  2  1  0
 16 10  1  0
 17 11  1  0
M  END
>  <Name>  (1257) 
Aphidicolan-16beta-ol

>  <URL>  (1257) 
https://mibig.secondarymetabolites.org/repository/BGC0000676/

>  <smiles>  (1257) 
C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@@H](C3)C4)(C)O)(C)C

$$$$
3-deoxyaphidicolin
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5003    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269    1.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    4.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0336    4.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327    4.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6295    2.8361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289    1.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3886   -2.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 14 18  1  0
 18 19  1  0
 14 20  1  1
  6 21  1  1
  2 22  1  0
 22 23  1  0
  7  2  1  0
 11  6  1  0
 16 10  1  0
 17 11  1  0
M  END
>  <Name>  (1258) 
3-deoxyaphidicolin

>  <URL>  (1258) 
https://mibig.secondarymetabolites.org/repository/BGC0000676/

>  <smiles>  (1258) 
C[C@]1(CCC[C@]2([C@H]1CC[C@@H]3C24CC[C@@]([C@H](C3)C4)(CO)O)C)CO

$$$$
17-deoxyaphidicolin
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.7604   -5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988   -4.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158   -6.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8120   -3.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -3.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6547   -1.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -3.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150   -4.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  6
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  1
 11  2  1  0
 15  9  1  0
 23 14  1  0
 22 18  1  0
M  END
>  <Name>  (1259) 
17-deoxyaphidicolin

>  <URL>  (1259) 
https://mibig.secondarymetabolites.org/repository/BGC0000676/

>  <smiles>  (1259) 
C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@@]1([H])CC[C@]3([H])[C@]2(CC[C@@]4(C)O)C[C@@]4([H])C3

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (1260) 
carotenoid

>  <URL>  (1260) 
https://mibig.secondarymetabolites.org/repository/BGC0000645/

>  <smiles>  (1260) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
fostriecin
     RDKit          2D

 29 29  0  0  0  0  0  0  0  0999 V2000
    6.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4462    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4462   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7452   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0442   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3433   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6423   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    2.4510    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4510    2.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    3.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 14 23  1  6
 12 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
  2 29  1  0
 11  5  1  0
M  END
>  <Name>  (1261) 
fostriecin

>  <URL>  (1261) 
https://mibig.secondarymetabolites.org/repository/BGC0000060/

>  <smiles>  (1261) 
C[C@@](/C=C/[C@@H]1CC=CC(=O)O1)([C@@H](C[C@H](/C=C\C=C/C=C/CO)O)OP(=O)(O)O)O

$$$$
vibriobactin
     RDKit          2D

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.8478   -6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6740   -4.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308   -6.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -3.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7874   -0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0010    0.7964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4738    2.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4843    5.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8660    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6160    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1160    2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8660    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1160    5.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6160    5.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8660    6.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0552   -3.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4255   -4.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5823   -5.5093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0093   -3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2229   -2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0661   -1.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6958   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4822   -1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5932   -3.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1661   -5.2377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 10 13  1  0
  5 14  1  0
  3 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 32 35  1  0
 27 36  1  0
 25 37  1  0
 17 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 46 50  1  0
 45 51  1  0
 14  2  1  0
  6 11  1  0
 36 24  1  0
 28 33  1  0
 49 44  1  0
M  END
>  <Name>  (1262) 
vibriobactin

>  <URL>  (1262) 
https://mibig.secondarymetabolites.org/repository/BGC0000945/

>  <smiles>  (1262) 
C[C@@H]1[C@H](N/C(=C/2\C=CC=C(C2=O)O)/O1)C(=O)N(CCCNC(=O)C3C(O/C(=C\4/C=CC=C(C4=O)O)/N3)C)CCCNC(=O)C5=C(C(=CC=C5)O)O

$$$$
Lomaiviticin A
     RDKit          2D

 98109  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
 12 13  1  0
 13 14  2  0
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 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 12 20  1  0
 10 21  1  0
  9 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 29 33  1  0
 33 34  1  0
 33 35  1  0
 28 36  1  0
 22 37  1  0
 37 38  3  0
  4 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
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 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 53 58  1  0
 47 59  1  0
 45 60  1  0
 43 61  1  0
 61 62  3  0
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 41 65  1  0
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 66 67  1  0
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 69 70  1  0
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 73 75  1  0
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 40 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
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 81 82  1  0
 82 83  1  0
 82 84  1  0
 81 85  1  0
 80 86  1  0
 86 87  1  0
  3 88  1  0
 88 89  1  0
 89 90  1  0
 90 91  1  0
 91 92  1  0
 92 93  1  0
 93 94  1  0
 93 95  1  0
 92 96  1  0
 91 97  1  0
 97 98  1  0
 24  3  1  0
 71 66  1  0
 83 78  1  0
 94 89  1  0
 23  7  1  0
 18  8  1  0
 17 11  1  0
 31 26  1  0
 56 39  1  0
 55 42  1  0
 54 44  1  0
 52 46  1  0
M  CHG  4  21  -1  37   1  60  -1  61   1
M  END
>  <Name>  (1263) 
Lomaiviticin A

>  <URL>  (1263) 
https://mibig.secondarymetabolites.org/repository/BGC0000241/

>  <smiles>  (1263) 
CCC1(C(C(=O)C2=C3C(=C(C4=C(C=CC(=O)C4=C3O)O)[O-])C(=C2C1OC5CC(C(C(O5)C)N(C)C)O)[N+]#N)C6C(C(C7=C(C8=C(C9=C(C=CC(=O)C9=C(C8=C7C6=O)O)O)[O-])[N+]#N)(CC)OC1CC(C(C(O1)C)N(C)C)O)OC1CC(C(C(O1)C)O)OC)OC1CC(C(C(O1)C)O)OC

$$$$
Lomaiviticin C
     RDKit          2D

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  1  2  2  0
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  4 20  1  0
 20 21  1  6
 22 21  1  1
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 23 24  1  0
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 18  6  1  0
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 32 22  1  0
 44 35  1  0
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 60 51  1  0
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 87 80  1  0
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 94 89  1  0
M  CHG  2  92   1  93  -1
M  END
>  <Name>  (1264) 
Lomaiviticin C

>  <URL>  (1264) 
https://mibig.secondarymetabolites.org/repository/BGC0000241/

>  <smiles>  (1264) 
O=C1C2=C(C([H])=C3C2=C(O)C4=C(O)C=CC(O)=C4C3=O)[C@@H](O[C@H]5O[C@@H](C)[C@@H](N(C)C)[C@@H](O)C5)[C@](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)C6)(CC)C1C7[C@@](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](OC)C8)(CC)[C@H](O[C@H]9O[C@@H](C)[C@H](N(C)C)[C@@H](O)C9)C(C(C(C(C%10=C(O)C=CC(O)=C%10%11)=O)C%12C%11=O)=[N+]=[N-])=C%12C7=O

$$$$
Lomaiviticin D
     RDKit          2D

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 88 81  1  0
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 95 90  1  0
M  CHG  2  93   1  94  -1
M  END
>  <Name>  (1265) 
Lomaiviticin D

>  <URL>  (1265) 
https://mibig.secondarymetabolites.org/repository/BGC0000241/

>  <smiles>  (1265) 
O=C1C2=C(C([H])=C3C2=C(O)C4=C(O)C=CC(O)=C4C3=O)[C@@H](O[C@H]5O[C@@H](C)[C@@H](N(C)C)[C@@H](O)C5)[C@](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](OC)C6)(CC)C1C7[C@@](O[C@@H]8O[C@@H](C)[C@H](OC)[C@@H](OC)C8)(CC)[C@H](O[C@H]9O[C@@H](C)[C@H](N(C)C)[C@@H](O)C9)C(C(C(C(C%10=C(O)C=CC(O)=C%10%11)=O)C%12C%11=O)=[N+]=[N-])=C%12C7=O

$$$$
Lomaiviticin E
     RDKit          2D

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M  CHG  2  94   1  95  -1
M  END
>  <Name>  (1266) 
Lomaiviticin E

>  <URL>  (1266) 
https://mibig.secondarymetabolites.org/repository/BGC0000241/

>  <smiles>  (1266) 
O=C1C2=C(C([H])=C3C2=C(O)C4=C(O)C=CC(O)=C4C3=O)[C@@H](O[C@H]5O[C@@H](C)[C@@H](N(C)C)[C@@H](O)C5)[C@](O[C@@H]6O[C@@H](C)[C@H](OC)[C@@H](OC)C6)(CC)C1C7[C@@](O[C@@H]8O[C@@H](C)[C@H](OC)[C@@H](OC)C8)(CC)[C@H](O[C@H]9O[C@@H](C)[C@H](N(C)C)[C@@H](O)C9)C(C(C(C(C%10=C(O)C=CC(O)=C%10%11)=O)=C%12C%11=O)=[N+]=[N-])=C%12C7=O

$$$$
geldanamycin
     RDKit          2D

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   -7.2152   -3.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326   -5.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681   -6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   -7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -8.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -8.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -7.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -6.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -3.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -2.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531  -10.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723  -11.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -9.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894  -10.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154  -11.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2683   -9.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618   -8.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5963   -5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7061   -3.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636   -1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2874   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 22 27  1  0
 27 28  1  0
 14 29  1  0
 10 30  1  6
 30 31  1  0
  9 32  1  1
 32 33  1  0
 33 34  2  0
 33 35  1  0
  8 36  1  0
  6 37  1  6
  5 38  1  1
  4 39  1  1
 39 40  1  0
 24  2  1  0
 25 18  1  0
M  END
>  <Name>  (1267) 
geldanamycin

>  <URL>  (1267) 
https://mibig.secondarymetabolites.org/repository/BGC0000066/

>  <smiles>  (1267) 
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC

$$$$
chaetocin
     RDKit          2D

 46 55  0  0  0  0  0  0  0  0999 V2000
   -2.7135   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -6.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963   -5.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689   -6.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -5.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -6.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -7.6320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -6.3329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    2.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    3.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271    1.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771    0.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406   -0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541   -1.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1406   -4.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906   -5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -5.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406   -4.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    3.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    1.7634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9271    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271    4.3614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9271    4.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  8 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
  7 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 30 42  1  0
 42 43  1  0
 30 44  1  0
 44 45  1  0
 29 46  1  0
 12  2  1  0
 41 36  1  0
  9  5  1  0
 14  5  1  0
 23  7  1  0
 23 18  1  0
 34 24  1  0
 41 24  1  0
 33 26  1  0
 43 26  1  0
M  END
>  <Name>  (1268) 
chaetocin

>  <URL>  (1268) 
https://mibig.secondarymetabolites.org/repository/BGC0000321/

>  <smiles>  (1268) 
CN1C(=O)C23CC4(C(N2C(=O)C1(SS3)CO)NC5=CC=CC=C54)C67CC89C(=O)N(C(C(=O)N8C6NC1=CC=CC=C71)(SS9)CO)C

$$$$
isorenieratene
     RDKit          2D

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 31 34  1  0
 28 35  1  0
 24 36  1  0
 20 37  1  0
 15 38  1  0
 11 39  1  0
  3 40  1  0
  7  2  1  0
 32 27  1  0
M  END
>  <Name>  (1269) 
isorenieratene

>  <URL>  (1269) 
https://mibig.secondarymetabolites.org/repository/BGC0000664/

>  <smiles>  (1269) 
CC1=C(C(=C(C=C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C=CC(=C2C)C)C)\C)\C)/C)/C)C

$$$$
salinosporamide
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -1.9423    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3972   -0.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2232   -3.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6810   -2.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -3.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136   -4.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4704   -5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -6.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -5.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -1.3322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8122    1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487    2.1789    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  7 11  1  1
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 11 18  1  0
  3 19  1  6
 19 20  1  0
 20 21  1  0
  7  2  1  0
 10  2  1  0
 17 12  1  0
M  END
>  <Name>  (1270) 
salinosporamide

>  <URL>  (1270) 
https://mibig.secondarymetabolites.org/repository/BGC0001041/

>  <smiles>  (1270) 
C[C@]12[C@H](C(=O)N[C@]1(C(=O)O2)C([C@H]3CCCC=C3)O)CCCl

$$$$
bacillomycin D
     RDKit          2D

 78 79  0  0  0  0  0  0  0  0999 V2000
   21.6986   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1986   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4486   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1986   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9486   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1986   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6986   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9486   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4486   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6986   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1986   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4486   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866   -3.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -4.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -7.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906   -6.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906   -6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -7.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064   -6.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765   -5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371   -4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2723   -4.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352   -2.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306   -1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6986    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1986    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306    1.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0352    2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1765    5.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9064    6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    7.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4906    6.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064    6.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    7.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765    5.2371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371    4.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    3.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5306    1.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099    5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8062    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1863    6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    7.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248    9.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    8.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586   10.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9930   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0133   -0.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4756   -1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9178   -2.4919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4959    0.0410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -6.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5950   -6.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5302   -7.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734   -5.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -8.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971   -8.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971  -10.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981  -11.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990  -10.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962  -11.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117   -6.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -7.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933   -8.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4989   -8.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 47 51  1  0
 51 52  1  0
 51 53  1  0
 43 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 32 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  2  0
 60 62  1  0
 28 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 24 67  1  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 71 72  1  0
 72 73  2  0
 71 74  1  0
 20 75  1  0
 75 76  1  0
 76 77  2  0
 76 78  1  0
 50 15  1  0
 73 68  1  0
M  END
>  <Name>  (1271) 
bacillomycin D

>  <URL>  (1271) 
https://mibig.secondarymetabolites.org/repository/BGC0001090/

>  <smiles>  (1271) 
CCC(C)CCCCCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC(=O)N)CCC(=O)N)CC(=O)N)CC2=CC=C(C=C2)O)CC(=O)N

$$$$
disorazole
     RDKit          2D

 55 58  0  0  0  0  0  0  0  0999 V2000
   14.2977   11.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   10.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7575    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2210    7.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2173    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3321    5.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    7.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136    5.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0001    6.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6298    7.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626    7.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    7.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    7.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    6.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    5.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    4.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -3.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -3.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -5.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -5.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954   -6.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626   -6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1626   -6.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6298   -6.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1663   -7.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0001   -5.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136   -5.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2173   -3.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9673   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4309   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5877    0.2783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4309    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8575    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8575   -0.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9673    3.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3377    3.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2173    4.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078   -6.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931   -5.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225   -7.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -7.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -8.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0640   -9.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275  -11.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -6.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    5.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    6.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6883    7.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  8  5  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 31 33  1  6
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 39 42  1  0
 42 43  2  0
 42 44  1  0
 26 45  1  1
 45 46  1  0
 45 47  1  0
 45 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 48 52  1  6
 16 53  1  1
 53 54  1  0
  4 55  1  6
 44  8  1  0
 22 18  1  0
 32 30  1  0
 41 37  1  0
M  END
>  <Name>  (1272) 
disorazole

>  <URL>  (1272) 
https://mibig.secondarymetabolites.org/repository/BGC0001093/

>  <smiles>  (1272) 
C/C=C/[C@@H](C(C)(C)[C@@H]1C/C=C\C=C/C=C/[C@@H](CC2=NC(=CO2)C(=O)O[C@@H](C/C=C\[C@@H]3[C@@H](O3)/C=C/C=C\C4=NC(=CO4)C(=O)O1)C(C)(C)[C@H](/C=C/C)O)OC)O

$$$$
Thalassospiramide A
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1273) 
Thalassospiramide A

>  <URL>  (1273) 
https://mibig.secondarymetabolites.org/repository/BGC0001050/

>  <smiles>  (1273) 


$$$$
botrydial
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -2.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
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M  END
>  <Name>  (1274) 
botrydial

>  <URL>  (1274) 
https://mibig.secondarymetabolites.org/repository/BGC0000631/

>  <smiles>  (1274) 
C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1C=O)([C@@](CC2(C)C)(C)C=O)O)OC(=O)C

$$$$
zearalenone
     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
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 18 13  1  0
M  END
>  <Name>  (1275) 
zearalenone

>  <URL>  (1275) 
https://mibig.secondarymetabolites.org/repository/BGC0001057/

>  <smiles>  (1275) 
C[C@H]1CCCC(=O)CCC/C=C/C2=CC(=CC(=C2C(=O)O1)O)O

$$$$
cyclizidine
     RDKit          2D

 21 24  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 12  7  1  0
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M  END
>  <Name>  (1276) 
cyclizidine

>  <URL>  (1276) 
https://mibig.secondarymetabolites.org/repository/BGC0001293/

>  <smiles>  (1276) 
C/C(=C\[C@@H]1[C@H]([C@]([C@H]2N1CC[C@H]3[C@@H]2O3)(C)O)O)/C=C/C4CC4

$$$$
vancomycin
     RDKit          2D

101110  0  0  0  0  0  0  0  0999 V2000
    9.0289   -5.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 95  1  6
 95 96  1  0
 11 97  1  1
 10 98  1  6
  4 99  1  6
  4100  1  0
  3101  1  1
  7  2  1  0
 68 62  1  0
 14  9  1  0
 21 16  2  0
 66 17  1  0
 38 19  1  0
 28 23  1  0
 72 42  1  0
 48 43  1  0
 55 50  1  0
M  END
>  <Name>  (1277) 
vancomycin

>  <URL>  (1277) 
https://mibig.secondarymetabolites.org/repository/BGC0000455/

>  <smiles>  (1277) 
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O

$$$$
colabomycin E
     RDKit          2D

 41 43  0  0  0  0  0  0  0  0999 V2000
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   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9282    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5263   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5263   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272   12.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2272   14.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   15.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
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 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 15 24  2  0
  6 25  1  1
  6 26  1  0
 26 27  1  0
 27 28  1  0
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 29 30  2  0
  2 31  1  0
 31 32  2  0
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 34 35  1  0
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 39 40  2  0
 40 41  1  0
 29  4  1  0
 22 17  1  0
 28 26  1  0
M  END
>  <Name>  (1278) 
colabomycin E

>  <URL>  (1278) 
https://mibig.secondarymetabolites.org/repository/BGC0000213/

>  <smiles>  (1278) 
O=C(NC1=C[C@](/C=C/C=C/C=C/C=C/C(NC2=C(O)CCC2=O)=O)(O)C3C(O3)C1=O)/C=C/C=C/C=C/C=C\\C=C\\C

$$$$
nannocystin a
     RDKit          2D

 56 59  0  0  0  0  0  0  0  0999 V2000
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    0.1071   -6.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7397   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 52  1  6
 52 53  1  0
 10 54  1  0
  7 55  2  0
  6 56  1  0
  5 37  1  1
 54  8  1  0
 25 20  1  0
 48 40  1  0
M  END
>  <Name>  (1279) 
nannocystin a

>  <URL>  (1279) 
https://mibig.secondarymetabolites.org/repository/BGC0001212/

>  <smiles>  (1279) 
C[C@@H](CC)[C@@H]1N(C([C@@]2(C)[C@H](C[C@H](/C(C)=C/C=C/[C@H]([C@@H](C3=CC=CC=C3)OC([C@H](C(O)(C)C)NC([C@H](NC1=O)CC4=CC(Cl)=C(O)C(Cl)=C4)=O)=O)C)OC)O2)=O)C

$$$$
pimaricin
     RDKit          2D

 47 50  0  0  0  0  0  0  0  0999 V2000
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 16 33  1  6
 15 34  1  1
 34 35  2  0
 34 36  1  0
 12 37  1  1
 38 37  1  6
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  6
 41 45  1  1
 40 46  1  6
 39 47  1  6
 30  2  1  0
 19 14  1  0
 25 23  1  0
 43 38  1  0
M  END
>  <Name>  (1280) 
pimaricin

>  <URL>  (1280) 
https://mibig.secondarymetabolites.org/repository/BGC0000125/

>  <smiles>  (1280) 
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O

$$$$
streptomycin
     RDKit          2D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.4240   -6.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -5.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -4.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273   -5.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2909   -7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7581   -7.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -8.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2179   -9.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -9.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872   -8.1206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470  -10.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798  -10.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814  -11.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6888   -9.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7618   -6.2030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2290   -6.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -7.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -8.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -7.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  1
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 12 15  1  1
 11 16  1  6
 16 17  2  3
 17 18  1  0
 17 19  1  0
 10 20  1  1
  9 21  1  6
 21 22  2  3
 22 23  1  0
 22 24  1  0
  4 25  1  6
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  6
 32 33  1  0
 29 34  1  1
 28 35  1  6
 27 36  1  1
 36 37  1  0
  3 38  1  0
 38 39  2  0
  3 40  1  6
  6  2  1  0
 13  8  1  0
 31 26  1  0
M  END
>  <Name>  (1281) 
streptomycin

>  <URL>  (1281) 
https://mibig.secondarymetabolites.org/repository/BGC0000718/

>  <smiles>  (1281) 
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O

$$$$
dimethylcoprogen
     RDKit          2D

 54 53  0  0  0  0  0  0  0  0999 V2000
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -24.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -25.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -26.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1962    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 36 45  1  0
 32 46  1  0
 46 47  1  0
 46 48  1  0
 21 49  1  0
  6 50  1  0
  2 51  1  0
 51 52  1  0
 52 53  1  0
 17 10  1  0
M  CHG  4  45  -1  49  -1  50  -1  54   3
M  END
>  <Name>  (1282) 
dimethylcoprogen

>  <URL>  (1282) 
https://mibig.secondarymetabolites.org/repository/BGC0001249/

>  <smiles>  (1282) 
C/C(=C/C(=O)N(CCCC1C(=O)NC(C(=O)N1)CCCN(C(=O)/C=C(/C)\CCOC(=O)C(CCCN(C(=O)/C=C(\C)/CCO)[O-])N(C)C)[O-])[O-])/CCO.[Fe+3]

$$$$
Myxochromide D
     RDKit          2D

 53 53  0  0  0  0  0  0  0  0999 V2000
    3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -4.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5944    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    5.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    7.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   10.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   12.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   12.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   14.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   15.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   16.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   17.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   18.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   19.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   21.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   21.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   23.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   24.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  6
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 28 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  6
 52  1  1  0
M  END
>  <Name>  (1283) 
Myxochromide D

>  <URL>  (1283) 
https://mibig.secondarymetabolites.org/repository/BGC0001417/

>  <smiles>  (1283) 
C1(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)O[C@H](C)[C@H](N(C)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CC)C(=O)N[C@@H]1C

$$$$
cichofactin A
     RDKit          2D

 88 88  0  0  0  0  0  0  0  0999 V2000
    5.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2760    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5260    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7760    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2760    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5260    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7240    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7760    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0260   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 39  1  0
 39 40  1  0
 41 40  1  6
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  1
 48 49  1  0
 49 50  1  0
 49 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  1
 55 56  1  0
 56 57  1  0
 56 58  1  0
 54 59  1  0
 59 60  1  0
 59 61  2  0
 52 62  2  0
 45 63  2  0
 39 64  2  0
 31 65  2  0
 24 66  2  0
 16 67  2  0
  9 68  2  0
  2 69  1  0
 69 70  1  1
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 69 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 77 88  2  0
 75 71  1  0
M  END
>  <Name>  (1284) 
cichofactin A

>  <URL>  (1284) 
https://mibig.secondarymetabolites.org/repository/BGC0000323/

>  <smiles>  (1284) 
O=C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](C(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](CC1=CNC=N1)NC(CC(O)CCCCCCC)=O

$$$$
cichofactin B
     RDKit          2D

 90 90  0  0  0  0  0  0  0  0999 V2000
    5.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 33 39  1  0
 39 40  1  0
 41 40  1  6
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  1
 48 49  1  0
 49 50  1  0
 49 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  1
 55 56  1  0
 56 57  1  0
 56 58  1  0
 54 59  1  0
 59 60  1  0
 59 61  2  0
 52 62  2  0
 45 63  2  0
 39 64  2  0
 31 65  2  0
 24 66  2  0
 16 67  2  0
  9 68  2  0
  2 69  1  0
 69 70  1  1
 70 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 69 76  1  0
 76 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 79 81  1  0
 81 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 77 90  2  0
 75 71  1  0
M  END
>  <Name>  (1285) 
cichofactin B

>  <URL>  (1285) 
https://mibig.secondarymetabolites.org/repository/BGC0000323/

>  <smiles>  (1285) 
O=C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(N)=O)C(N[C@@H](C(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(O)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](CC1=CNC=N1)NC(CC(O)CCCCCCCCC)=O

$$$$
granaticin
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
  -10.1121    5.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4590    4.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0325    5.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9177    4.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296    2.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912    4.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1793    6.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -0.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268    0.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6562    2.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7709    3.3742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5347    3.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2527    4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9401    4.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7206    6.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 23 24  1  0
 24 25  1  0
  6 26  1  0
  5 27  1  0
 27 28  1  0
 27 29  1  6
 29 30  1  0
 30 31  1  1
  3 32  1  6
 28  2  1  0
 30  3  1  0
  9  4  1  0
 15  7  1  0
 24 13  1  0
 17 22  1  1
M  END
>  <Name>  (1286) 
granaticin

>  <URL>  (1286) 
https://mibig.secondarymetabolites.org/repository/BGC0000227/

>  <smiles>  (1286) 
C[C@@H]1[C@]2(c3c(c(c4c(c3O)C(=O)C5=C(C4=O)[C@H]6[C@H](CC(=O)O6)OC5C)O)[C@@H](O1)C[C@H]2O)O

$$$$
orsellinic acid
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
  4 12  1  0
  7  2  1  0
M  END
>  <Name>  (1287) 
orsellinic acid

>  <URL>  (1287) 
https://mibig.secondarymetabolites.org/repository/BGC0001121/

>  <smiles>  (1287) 
CC1=CC(=CC(=C1C(=O)O)O)O

$$$$
naphthomycin
     RDKit          2D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -6.6393  -13.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6077  -12.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5788  -11.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2814  -10.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6827   -8.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7639   -7.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5213   -5.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9661   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1243   -3.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2675   -2.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0353   -2.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2684   -0.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -3.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8466   -5.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -7.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -8.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068  -10.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9042  -11.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331  -12.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390  -13.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776  -14.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0873  -14.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873  -14.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495  -15.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522  -14.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136  -13.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1869  -14.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749  -15.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647  -13.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883   -8.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -7.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5929   -2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.2913   -3.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 19 24  1  0
 18 25  1  0
 17 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  6
 38 44  1  0
 35 45  1  1
 32 46  1  1
 31 47  1  1
 30 48  1  6
 28 49  1  0
 13 50  1  0
  8 51  1  0
 42  2  1  0
 22 12  1  0
 21 16  1  0
M  END
>  <Name>  (1288) 
naphthomycin

>  <URL>  (1288) 
https://mibig.secondarymetabolites.org/repository/BGC0000106/

>  <smiles>  (1288) 
C[C@H]1/C=C/C=C\C=C(/C(=O)NC2=C(C(=O)C3=C(C(=C(C=C3C2=O)C)O)C(=O)/C(=C/[C@@H]([C@H]([C@H](/C=C/[C@H](C/C=C(/C(=O)C[C@@H]1O)\C)O)C)O)C)/C)Cl)\C

$$$$
vibrioferrin
     RDKit          2D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.5072   -0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0260    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0260    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2760    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8250    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2269    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    5.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -3.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -1.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.5838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
 12 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  1
 26 21  1  0
M  END
>  <Name>  (1289) 
vibrioferrin

>  <URL>  (1289) 
https://mibig.secondarymetabolites.org/repository/BGC0000946/

>  <smiles>  (1289) 
C[C@@H](C(=O)NCCC(C(=O)O)C(CC(=O)O)(C(=O)O)O)N1C(=O)CC[C@]1(C(=O)O)O

$$$$
quinocarcin
     RDKit          2D

 24 28  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -7.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119   -6.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -4.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -7.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -8.7653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3957   -6.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 10 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 16 20  1  0
 20 21  1  0
  5 22  1  1
 22 23  2  0
 22 24  1  0
  6  2  1  1
 13  3  1  0
 12  7  1  0
 19  9  1  0
 11 15  1  6
M  END
>  <Name>  (1290) 
quinocarcin

>  <URL>  (1290) 
https://mibig.secondarymetabolites.org/repository/BGC0000414/

>  <smiles>  (1290) 
CN1[C@H]2C[C@H]([C@@H]1[C@@H]3CC4=C([C@H]5N3[C@@H]2OC5)C(=CC=C4)OC)C(=O)O

$$$$
lymphostin
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.1328    3.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2121   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 10 15  2  0
  9 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  0
 23  2  1  0
  7  5  1  0
 17 16  2  0
M  END
>  <Name>  (1291) 
lymphostin

>  <URL>  (1291) 
https://mibig.secondarymetabolites.org/repository/BGC0001006/

>  <smiles>  (1291) 
NC1=C(N=C2)C(C2=CC(C(/C=C/OC)=O)=N3)=C3C(NC(C)=O)=C1

$$$$
neolymphostinol B
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.1328    3.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
  9 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 17 23  2  0
 23  2  1  0
  7  5  1  0
 16 15  2  0
M  END
>  <Name>  (1292) 
neolymphostinol B

>  <URL>  (1292) 
https://mibig.secondarymetabolites.org/repository/BGC0001006/

>  <smiles>  (1292) 
NC1=C(N=C2)C(C2=CC(C(CCO)=O)=N3)=C3C(NC(CC)=O)=C1

$$$$
lymphostinol
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1328    3.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
  9 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  2  0
 22  2  1  0
  7  5  1  0
 16 15  2  0
M  END
>  <Name>  (1293) 
lymphostinol

>  <URL>  (1293) 
https://mibig.secondarymetabolites.org/repository/BGC0001006/

>  <smiles>  (1293) 
NC1=C(N=C2)C(C2=CC(C(CCO)=O)=N3)=C3C(NC(C)=O)=C1

$$$$
neolymphostin B
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.1328    3.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2121   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 10 15  2  0
  9 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 18 24  2  0
 24  2  1  0
  7  5  1  0
 17 16  2  0
M  END
>  <Name>  (1294) 
neolymphostin B

>  <URL>  (1294) 
https://mibig.secondarymetabolites.org/repository/BGC0001006/

>  <smiles>  (1294) 
NC1=C(N=C2)C(C2=CC(C(/C=C/OC)=O)=N3)=C3C(NC(CC)=O)=C1

$$$$
penitrem A
     RDKit          2D

 45 54  0  0  0  0  0  0  0  0999 V2000
   -5.6292   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5788    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8871    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6473    7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2770    6.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063    6.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    9.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    9.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    8.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    9.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8870    9.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   11.2497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    6.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2377    8.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413    3.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842    2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    4.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    0.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    4.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 26 25  1  1
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 32 37  1  0
 30 38  1  0
 27 39  1  6
 23 40  1  0
 23 41  1  0
 18 42  1  6
 14 43  1  6
 13 44  1  1
  5 45  1  1
 10  4  1  0
 33 28  1  0
  6  8  1  6
 14  7  1  0
 18 13  1  0
 21 17  1  0
 38 19  1  0
 29 20  1  0
 27 24  1  0
 35 26  1  0
M  END
>  <Name>  (1295) 
penitrem A

>  <URL>  (1295) 
https://mibig.secondarymetabolites.org/repository/BGC0001375/

>  <smiles>  (1295) 
CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@]8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O

$$$$
penitrem B
     RDKit          2D

 43 52  0  0  0  0  0  0  0  0999 V2000
   -5.6292   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4769    5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    5.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5788    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3495    4.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8871    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2574    6.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6473    7.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2770    6.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8766    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334    8.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898    9.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6080    8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    9.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    9.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    9.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927    7.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063    6.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716    6.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413    3.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842    2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    4.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    0.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    4.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  6
 26 25  1  1
 26 27  1  0
 27 28  1  1
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 29 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 23 38  1  0
 23 39  1  0
 18 40  1  6
 14 41  1  6
 13 42  1  1
  5 43  1  1
 10  4  1  0
 36 28  1  0
  6  8  1  6
 14  7  1  0
 18 13  1  0
 21 17  1  0
 37 19  1  0
 36 20  1  0
 27 24  1  0
 31 26  1  0
M  END
>  <Name>  (1296) 
penitrem B

>  <URL>  (1296) 
https://mibig.secondarymetabolites.org/repository/BGC0001375/

>  <smiles>  (1296) 
CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@H]8C1=C(CC9=C)C=CC(=C17)N6)(C)C)C)O)C)O

$$$$
penitrem C
     RDKit          2D

 43 51  0  0  0  0  0  0  0  0999 V2000
  -10.3871  -11.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055  -11.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680  -13.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9615  -10.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800  -11.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -9.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -8.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5551   -8.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991   -9.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0927   -6.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1487   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6672   -5.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -7.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -7.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -6.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9578   -3.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -3.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0702   -0.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4584    0.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978    1.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9489    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612    2.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    3.2860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8980   -1.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370   -4.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -8.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9425  -12.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
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 22 23  1  0
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 25 26  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
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 31 36  1  0
 29 37  1  0
 22 38  1  0
 22 39  1  0
 17 40  1  6
 13 41  1  6
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  5 43  1  1
  9  4  1  0
 13  7  1  0
 17 12  1  0
 20 16  1  0
 37 18  1  0
 28 19  1  0
 26 23  1  0
 34 25  1  0
 32 27  1  0
M  END
>  <Name>  (1297) 
penitrem C

>  <URL>  (1297) 
https://mibig.secondarymetabolites.org/repository/BGC0001375/

>  <smiles>  (1297) 
CC(=C)[C@@H]1[C@@H](C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C6[C@H]4OC([C@H]7C[C@H]8[C@@H]7C9=C6C(=CC(=C9CC8=C)Cl)N5)(C)C)C)O)C)O

$$$$
penitrem D
     RDKit          2D

 42 50  0  0  0  0  0  0  0  0999 V2000
  -10.3871  -11.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9055  -11.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680  -13.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9615  -10.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4800  -11.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -9.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -8.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5551   -8.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991   -9.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6213   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500   -3.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7370   -4.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -8.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9425  -12.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  6
 25 24  1  1
 25 26  1  0
 26 27  1  1
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 28 32  1  0
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 33 34  1  0
 34 35  2  0
 34 36  1  0
 22 37  1  0
 22 38  1  0
 17 39  1  6
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  5 42  1  1
  9  4  1  0
 13  7  1  0
 17 12  1  0
 20 16  1  0
 36 18  1  0
 35 19  1  0
 26 23  1  0
 30 25  1  0
 35 27  1  0
M  END
>  <Name>  (1298) 
penitrem D

>  <URL>  (1298) 
https://mibig.secondarymetabolites.org/repository/BGC0001375/

>  <smiles>  (1298) 
CC(=C)[C@@H]1[C@@H](C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C6[C@H]4OC([C@H]7C[C@H]8[C@@H]7C9=C(CC8=C)C=CC(=C96)N5)(C)C)C)O)C)O

$$$$
penitrem E
     RDKit          2D

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  6  7  1  0
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 29 30  1  0
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 29 33  1  0
 33 34  2  0
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 18 41  1  6
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  5 44  1  1
 10  4  1  0
 36 28  1  0
  6  8  1  6
 14  7  1  0
 18 13  1  0
 21 17  1  0
 37 19  1  0
 36 20  1  0
 27 24  1  0
 31 26  1  0
M  END
>  <Name>  (1299) 
penitrem E

>  <URL>  (1299) 
https://mibig.secondarymetabolites.org/repository/BGC0001375/

>  <smiles>  (1299) 
CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@]8(C1=C(CC9=C)C=CC(=C71)N6)O)(C)C)C)O)C)O

$$$$
penitrem F
     RDKit          2D

 44 53  0  0  0  0  0  0  0  0999 V2000
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 29 20  1  0
 27 24  1  0
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M  END
>  <Name>  (1300) 
penitrem F

>  <URL>  (1300) 
https://mibig.secondarymetabolites.org/repository/BGC0001375/

>  <smiles>  (1300) 
CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@H]8C1=C7C(=CC(=C1CC9=C)Cl)N6)(C)C)C)O)C)O

$$$$
Melithiazol A
     RDKit          2D

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  5  6  1  0
  6  7  1  1
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 20 21  1  0
  6 22  1  0
 22 23  1  0
 23  4  1  0
 21  7  1  0
M  END
>  <Name>  (1301) 
Melithiazol A

>  <URL>  (1301) 
https://mibig.secondarymetabolites.org/repository/BGC0001010/

>  <smiles>  (1301) 
C=C(C)C1=N[C@]([H])(C2=NC(/C=C/[C@H]([*])[C@H](/C(=C\[*])/[*])C)=CS2)CS1

$$$$
violacein
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
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   -3.9296    9.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   10.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556    8.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884    9.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   10.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   11.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   11.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423   11.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231    2.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    0.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
  7 24  1  0
 24 25  2  0
 24 26  1  0
  6  1  1  0
 26  4  1  0
  8 12  1  0
 18 14  1  0
 22 17  1  0
M  END
>  <Name>  (1302) 
violacein

>  <URL>  (1302) 
https://mibig.secondarymetabolites.org/repository/BGC0000828/

>  <smiles>  (1302) 
C1=CC=C2C(=C1)/C(=C\3/C=C(NC3=O)C4=CNC5=C4C=C(C=C5)O)/C(=O)N2

$$$$
Ambactin
     RDKit          2D

 54 56  0  0  0  0  0  0  0  0999 V2000
    8.0691   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -1.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4577   -3.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0105   -5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -2.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4681   -1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5691    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    1.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577    3.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    8.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   10.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    5.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595    3.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4095    5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6595    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1595    6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    2.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    1.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681    1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6595   -6.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -7.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -6.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -8.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -8.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -7.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 32 40  1  0
 40 41  1  0
 41 42  2  0
 13 43  1  6
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
  9 48  1  1
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 39 34  1  0
 41  5  1  0
 54 49  1  0
M  END
>  <Name>  (1303) 
Ambactin

>  <URL>  (1303) 
https://mibig.secondarymetabolites.org/repository/BGC0001131/

>  <smiles>  (1303) 
CC(C)C[C@@H]2NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1ccccc1)NC2=O)CCC(N)=O)Cc3ccccc3

$$$$
(-)-delta-cadinene
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  8 12  1  0
  5 13  1  1
 13 14  1  0
 13 15  1  0
 11  2  1  0
  9  4  1  0
M  END
>  <Name>  (1304) 
(-)-delta-cadinene

>  <URL>  (1304) 
https://mibig.secondarymetabolites.org/repository/BGC0000674/

>  <smiles>  (1304) 
CC1=C[C@@H]2[C@H](CCC(=C2CC1)C)C(C)C

$$$$
pederin
     RDKit          2D

 35 36  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3191    1.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.4153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172   -0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663   -1.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1758   -1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3249   -2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0644   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6549   -4.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5058   -3.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3944   -5.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849   -6.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7244   -7.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3148   -8.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0544   -9.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8358   -5.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263   -5.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3249   -5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5644   -3.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7344   -1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777    0.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2872    1.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 21 20  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 26  1  0
 17 27  1  0
 17 28  1  0
 16 29  1  6
 13 30  1  0
 30 31  1  0
  9 32  1  6
  5 33  1  6
 33 34  1  0
  3 35  1  1
  7  2  1  0
 19 14  1  0
M  END
>  <Name>  (1305) 
pederin

>  <URL>  (1305) 
https://mibig.secondarymetabolites.org/repository/BGC0001109/

>  <smiles>  (1305) 
C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N[C@H]([C@@H]2C[C@H](C([C@H](O2)C[C@@H](COC)OC)(C)C)O)OC)O)OC)C

$$$$
phoslactomycin B
     RDKit          2D

 35 36  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2942    2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5933    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923    2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1913    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1913    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5933    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    3.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990    2.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.1962    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    2.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    0.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3971    1.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 18 29  1  6
 16 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 31 34  1  0
 12 35  1  1
  9  3  1  0
 28 23  1  0
M  END
>  <Name>  (1306) 
phoslactomycin B

>  <URL>  (1306) 
https://mibig.secondarymetabolites.org/repository/BGC0000123/

>  <smiles>  (1306) 
CC[C@H]1C=CC(=O)O[C@H]1/C=C/[C@](CCN)([C@@H](C[C@H](/C=C\C=C/C2CCCCC2)O)OP(=O)(O)O)O

$$$$
macrobrevin
     RDKit          2D

 48 48  0  0  0  0  0  0  0  0999 V2000
   20.2700   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7700   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0200   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7700   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5200   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7700   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5200   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0200   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -1.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -6.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -6.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953   -3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 47 20  1  0
M  END
>  <Name>  (1307) 
macrobrevin

>  <URL>  (1307) 
https://mibig.secondarymetabolites.org/repository/BGC0001470/

>  <smiles>  (1307) 
CCC(C)C(O)/C=C/C(C)=C/C=C/C(C)CC(C)C(O1)CC(O)C(C)/C=C/C=C/C(C)C/C=C(C)/C(O)/C=C/CC(O)C(C)/C=C/C1=O

$$$$
toxoflavin
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  7 14  1  0
 13  2  1  0
 10  3  1  0
M  END
>  <Name>  (1308) 
toxoflavin

>  <URL>  (1308) 
https://mibig.secondarymetabolites.org/repository/BGC0000929/

>  <smiles>  (1308) 
CN1C2=NC(=O)N(C(=O)C2=NC=N1)C

$$$$
dothistromin
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -4.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2294   -5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971   -5.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090   -3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356   -3.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119   -6.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -5.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147   -8.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028  -10.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763  -10.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -9.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -8.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -7.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   -7.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1650  -10.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5413   -8.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -1.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
 17 25  1  0
  5 26  1  6
  2 27  1  1
  5  1  1  0
  8  4  1  0
 12  6  1  0
 22 10  1  0
 21 16  1  0
M  END
>  <Name>  (1309) 
dothistromin

>  <URL>  (1309) 
https://mibig.secondarymetabolites.org/repository/BGC0000048/

>  <smiles>  (1309) 
C1[C@@H](O[C@H]2[C@@]1(C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C=CC(=C5C4=O)O)O)O)O

$$$$
Arenimycin A
     RDKit          2D

 48 53  0  0  0  0  0  0  0  0999 V2000
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  2  0
  5 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 26  1  1
 26 27  1  0
 22 28  2  0
 18 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 31 34  1  0
 35 34  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  6
 38 42  1  1
 37 43  1  1
 36 44  1  6
 44 45  1  0
 29 46  2  0
 14 47  2  0
 13 48  1  1
  8  2  1  0
 25  4  1  0
 23 13  1  0
 21 15  1  0
 32 17  1  0
 40 35  1  0
M  END
>  <Name>  (1310) 
Arenimycin A

>  <URL>  (1310) 
https://mibig.secondarymetabolites.org/repository/BGC0000198/

>  <smiles>  (1310) 
CC1=CC2=C(C(O)=C1C(OC)=O)[C@]3(C(C4=CC5=C(C(O)=C4C([C@]3(CC2)OC)=O)C(C=C(C5=O)N[C@@H]6[C@@H]([C@H]([C@H]([C@@H](O6)C)O)O)OC)=O)=O)O

$$$$
zeaxanthin
     RDKit          2D

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895  -12.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6595  -13.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  4  9  1  0
  4 10  1  0
  3 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 32 37  1  6
 30 38  1  0
 26 39  1  0
 22 40  1  0
 17 41  1  0
 13 42  1  0
  7  2  1  0
 34 29  1  0
M  END
>  <Name>  (1311) 
zeaxanthin

>  <URL>  (1311) 
https://mibig.secondarymetabolites.org/repository/BGC0000656/

>  <smiles>  (1311) 
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@H](CC2(C)C)O)C)\C)\C)/C)/C

$$$$
tautomycetin
     RDKit          2D

 43 43  0  0  0  0  0  0  0  0999 V2000
   17.0260   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2760   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0260   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2760   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7760   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0260   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0260    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0260    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0260   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5260   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0178   -6.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3296   -8.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6999   -8.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0306   -8.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9159   -7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4486   -8.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0215   -5.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2760    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5260   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2760   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 32 38  1  0
 30 39  1  1
 21 40  1  6
 15 41  1  6
  3 42  1  0
 42 43  2  0
 36 31  1  0
M  END
>  <Name>  (1312) 
tautomycetin

>  <URL>  (1312) 
https://mibig.secondarymetabolites.org/repository/BGC0000158/

>  <smiles>  (1312) 
CC/C(=C\C(=O)C[C@H](C)C[C@@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@H](C)[C@@H](C)OC(=O)C[C@H](C1=C(C(=O)OC1=O)C)O)O)O)/C=C

$$$$
furaquinocin A
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.7760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158    2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2914    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1885    1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933    3.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 14 17  1  0
 17 18  1  0
 13 19  1  0
  5 20  1  0
  3 21  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 22 29  1  0
 10  2  1  0
  9  4  1  0
 15  7  1  0
M  END
>  <Name>  (1313) 
furaquinocin A

>  <URL>  (1313) 
https://mibig.secondarymetabolites.org/repository/BGC0001078/

>  <smiles>  (1313) 
CC1C(C2=C(C=C3C(=C2O1)C(=O)C(=C(C3=O)OC)C)O)(C)C(C/C=C(\C)/CO)O

$$$$
Kendomycin
     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    9.0593    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    1.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7997    4.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    5.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    6.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7030    5.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    4.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669   -2.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -3.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -3.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249   -2.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4497   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9436   -2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -4.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366   -3.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -1.8895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3256    6.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318    7.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4866    6.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  1
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 23 28  1  1
 21 29  1  6
 19 30  1  1
 15 31  1  0
 12 32  1  0
  8 33  1  6
  7 34  1  1
  6 35  1  1
  2 26  1  0
 10  5  1  0
 17 11  1  0
 20 16  1  0
M  END
>  <Name>  (1314) 
Kendomycin

>  <URL>  (1314) 
https://mibig.secondarymetabolites.org/repository/BGC0001066/

>  <smiles>  (1314) 
C[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C3=C(C(=O)C(=C4C3=C[C@@](O4)([C@H](C[C@@H](C/C(=C1)/C)C)C)O)C)O)C)O)C

$$$$
Myxochromide D
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
    3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -4.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5944    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    5.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    7.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   10.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   12.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   12.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   14.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   15.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   16.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   17.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   18.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   19.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   21.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   21.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   23.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  6
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 28 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  6
 51  1  1  0
M  END
>  <Name>  (1315) 
Myxochromide D

>  <URL>  (1315) 
https://mibig.secondarymetabolites.org/repository/BGC0001432/

>  <smiles>  (1315) 
C1(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)O[C@H](C)[C@H](N(C)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C)C(=O)N[C@@H]1C

$$$$
marthiapeptide A
     RDKit          2D

 44 49  0  0  0  0  0  0  0  0999 V2000
    3.2512    8.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7147    6.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9541    7.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268    4.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    4.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    5.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    3.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451    2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -3.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654   -4.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644   -4.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -4.8451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8268   -5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -5.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189   -4.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5845   -6.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -6.4554    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367   -2.4531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788   -1.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2630   -2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6122   -3.4078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788    0.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6620    0.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7367    1.9136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    3.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189    4.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689    5.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226    4.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9913    4.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4246    3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1918    1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2913    2.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9576    4.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5242    4.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  6
 28 29  1  0
 27 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 33 37  1  1
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
  9 44  1  1
  5 36  1  6
 14 10  1  0
 19 15  1  0
 24 20  1  0
 29 25  1  0
 43 38  1  0
M  END
>  <Name>  (1316) 
marthiapeptide A

>  <URL>  (1316) 
https://mibig.secondarymetabolites.org/repository/BGC0001469/

>  <smiles>  (1316) 
CC[C@H](C)[C@H]1C(=O)N[C@@H](C2=NC(=CS2)C3=NC(=CS3)C4=NC(=CS4)C5=N[C@@H](CS5)C(=O)N[C@@H](C(=O)N1)CC6=CC=CC=C6)C

$$$$
Saxitoxin
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.8240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -2.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8265   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  6
 12 13  2  0
 13 14  1  0
 13 15  1  0
  6 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  4 21  1  0
  9  1  1  0
  8  3  1  0
  7 14  1  1
M  END
>  <Name>  (1317) 
Saxitoxin

>  <URL>  (1317) 
https://mibig.secondarymetabolites.org/repository/BGC0000887/

>  <smiles>  (1317) 
C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)N)N

$$$$
gonyautoxin 2
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5963    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    4.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    6.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379   -1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051   -1.2664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9170   -2.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0723   -0.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  6 19  1  0
  3 20  1  0
  3 21  1  0
  2 22  1  6
 22 23  1  0
 23 24  2  0
 23 25  2  0
 23 26  1  0
  5  1  1  0
  9  4  1  0
  4 12  1  1
M  END
>  <Name>  (1318) 
gonyautoxin 2

>  <URL>  (1318) 
https://mibig.secondarymetabolites.org/repository/BGC0000887/

>  <smiles>  (1318) 
C1[C@H](C([C@@]23N1C(=N[C@H]([C@@H]2NC(=N3)N)COC(=O)N)N)(O)O)OS(=O)(=O)O

$$$$
gonyautoxin 3
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1319) 
gonyautoxin 3

>  <URL>  (1319) 
https://mibig.secondarymetabolites.org/repository/BGC0000887/

>  <smiles>  (1319) 


$$$$
Toxin C2
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.5963    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7290    1.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859    4.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1831    6.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    7.0058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1461    8.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    5.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362    7.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6005   -1.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -2.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1379   -1.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6051   -1.2664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    0.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9170   -2.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0723   -0.9545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  1
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
  6 23  1  0
  3 24  1  0
  3 25  1  0
  2 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  2  0
 27 30  1  0
  5  1  1  0
  9  4  1  0
  4 12  1  1
M  END
>  <Name>  (1320) 
Toxin C2

>  <URL>  (1320) 
https://mibig.secondarymetabolites.org/repository/BGC0000887/

>  <smiles>  (1320) 
C1[C@@H](C([C@@]23N1C(=N[C@H]([C@@H]2NC(=N3)N)COC(=O)NS(=O)(=O)O)N)(O)O)OS(=O)(=O)O

$$$$
toxin C3
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    1.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388   -0.2712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -0.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023   -1.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654    0.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -0.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -1.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2296    2.8340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6562    2.3705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1197    3.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0828    1.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1927    0.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4268    0.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  2  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  2  0
 24 30  2  0
 18 31  2  0
 21  1  1  0
  1  5  1  1
 15  2  1  0
M  CHG  4   6   1  13  -1  28  -1  31   1
M  END
>  <Name>  (1321) 
toxin C3

>  <URL>  (1321) 
https://mibig.secondarymetabolites.org/repository/BGC0000887/

>  <smiles>  (1321) 
[H][C@@]12[C@]3(NC(N2)=[NH2+])N(C[C@@H](OS(=O)([O-])=O)C3(O)O)C(N(O)[C@H]1COC(NS(=O)([O-])=O)=O)=[NH2+]

$$$$
gonyautoxin 5
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.8240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -2.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8265   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1256   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8756   -0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3756   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4246   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  6
 12 13  2  0
 13 14  1  0
 13 15  1  0
  6 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  2  0
 21 24  1  0
  4 25  1  0
  9  1  1  0
  8  3  1  0
  7 14  1  1
M  END
>  <Name>  (1322) 
gonyautoxin 5

>  <URL>  (1322) 
https://mibig.secondarymetabolites.org/repository/BGC0000887/

>  <smiles>  (1322) 
C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)COC(=O)NS(=O)(=O)O)N

$$$$
decarbamoylsaxitoxin
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.8240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -2.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824   -1.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2223   -4.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  6
 12 13  2  0
 13 14  1  0
 13 15  1  0
  6 16  1  6
 16 17  1  0
  4 18  1  0
  9  1  1  0
  8  3  1  0
  7 14  1  1
M  END
>  <Name>  (1323) 
decarbamoylsaxitoxin

>  <URL>  (1323) 
https://mibig.secondarymetabolites.org/repository/BGC0000887/

>  <smiles>  (1323) 
C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)N=C(N3)N)CO)N

$$$$
decarbamoylgonyautoxin 2
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    1.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388   -0.2712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -0.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023   -1.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654    0.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -0.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -1.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  2  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 18 23  2  0
 20  1  1  0
  1  5  1  1
 15  2  1  0
M  CHG  3   6   1  13  -1  23   1
M  END
>  <Name>  (1324) 
decarbamoylgonyautoxin 2

>  <URL>  (1324) 
https://mibig.secondarymetabolites.org/repository/BGC0000887/

>  <smiles>  (1324) 
[H][C@@]12[C@]3(NC(N2)=[NH2+])N(C[C@@H](OS(=O)([O-])=O)C3(O)O)C(N[C@H]1CO)=[NH2+]

$$$$
decarbamoylgonyautoxin 3
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    1.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388   -0.2712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794   -0.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023   -1.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0747    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774   -0.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -1.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
 11 14  2  0
  9 15  1  0
 15 16  1  0
 15 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 18 23  2  0
 20  1  1  0
  1  5  1  1
 15  2  1  0
M  CHG  3   6   1  13  -1  23   1
M  END
>  <Name>  (1325) 
decarbamoylgonyautoxin 3

>  <URL>  (1325) 
https://mibig.secondarymetabolites.org/repository/BGC0000887/

>  <smiles>  (1325) 
[H][C@@]12[C@]3(NC(N2)=[NH2+])N(C[C@H](OS(=O)([O-])=O)C3(O)O)C(N[C@H]1CO)=[NH2+]

$$$$
BE-14106
     RDKit          2D

 31 31  0  0  0  0  0  0  0  0999 V2000
   11.5443   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7943   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8787    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4815    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    3.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922    3.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5597    1.4815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6997    5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    1.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 20 28  1  0
 18 29  1  0
 17 30  1  0
 12 31  1  0
 27  7  1  0
M  END
>  <Name>  (1326) 
BE-14106

>  <URL>  (1326) 
https://mibig.secondarymetabolites.org/repository/BGC0000029/

>  <smiles>  (1326) 
CCC/C=C/CC1C/C=C\C=C(/C=C\C=C/C(C(/C=C(\C=C/C=C\C(=O)N1)/C)O)O)\C

$$$$
micrococcin P1
     RDKit          2D

 76 83  0  0  0  0  0  0  0  0999 V2000
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   11.9451   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9320   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5731   -1.9723    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9451    3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3744    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.5449    1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0624    1.1060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1248    3.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3654    4.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8479    5.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5235    3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5342    6.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7223    7.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0325    6.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2171    8.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9034    9.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9069    9.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7814   11.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6559   14.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6920   -7.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  6  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
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 15 18  1  0
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 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
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 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 35 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 40 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
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 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 28 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
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 65 66  2  0
 65 67  1  0
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 68 70  1  0
 21 71  1  0
 71 72  1  0
 71 73  1  0
 12 74  1  0
 74 75  1  0
 74 76  1  0
  3 67  1  0
  8  4  1  0
 17 13  1  0
 26 22  1  0
 32 27  1  0
 37 33  1  0
 42 38  1  0
 60 56  1  0
M  END
>  <Name>  (1327) 
micrococcin P1

>  <URL>  (1327) 
https://mibig.secondarymetabolites.org/repository/BGC0000607/

>  <smiles>  (1327) 
C/C=C/1\C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(=CS7)C(=O)N/C(=C/C)/C(=O)NCC(C)O)C8=NC(=CS8)C(=O)NC(C(=O)N1)C(C)O)C(C)O)C(C)C

$$$$
botryenalol
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
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  8  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  6
 10 16  1  0
 16 17  1  0
  4 18  1  1
 18 19  1  0
 19 20  2  0
 19 21  1  0
  7  2  1  0
  5 12  1  6
M  END
>  <Name>  (1328) 
botryenalol

>  <URL>  (1328) 
https://mibig.secondarymetabolites.org/repository/BGC0001243/

>  <smiles>  (1328) 
C[C@@H]1C[C@@H]([C@@H]2C(=C1C=O)[C@@](CC2(C)C)(C)CO)OC(=O)C

$$$$
botrydial
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
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   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -2.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126    1.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  6
 10 16  1  0
 16 17  2  0
  6 18  1  1
  4 19  1  1
 19 20  1  0
 20 21  2  0
 20 22  1  0
  7  2  1  0
  5 12  1  6
M  END
>  <Name>  (1329) 
botrydial

>  <URL>  (1329) 
https://mibig.secondarymetabolites.org/repository/BGC0001243/

>  <smiles>  (1329) 
C[C@@H]1C[C@@H]([C@@H]2[C@]([C@H]1C=O)([C@@](CC2(C)C)(C)C=O)O)OC(=O)C

$$$$
dihydrobotrydial
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -0.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4184   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -3.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 11 16  1  1
  8 17  1  6
  6 18  1  6
  4 19  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
  7  2  1  0
  5 13  1  1
 11  6  1  0
M  END
>  <Name>  (1330) 
dihydrobotrydial

>  <URL>  (1330) 
https://mibig.secondarymetabolites.org/repository/BGC0001243/

>  <smiles>  (1330) 
C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H](OC[C@]3(CC2(C)C)C)O)O)OC(=O)C

$$$$
botryendial
     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442   -2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5241   -0.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -2.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6883    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    3.7611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 10 15  1  6
 10 16  1  0
 16 17  2  0
  4 18  1  1
 18 19  1  0
 19 20  2  0
 19 21  1  0
  7  2  1  0
  5 12  1  6
M  END
>  <Name>  (1331) 
botryendial

>  <URL>  (1331) 
https://mibig.secondarymetabolites.org/repository/BGC0001243/

>  <smiles>  (1331) 
C[C@@H]1C[C@@H]([C@@H]2C(=C1C=O)[C@@](CC2(C)C)(C)C=O)OC(=O)C

$$$$
beta-O-Methyl-dihydrobotrydialone
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -0.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026   -1.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594   -2.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    1.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432    1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4026    0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351   -1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6933   -1.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2158   -2.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 11 15  1  6
 15 16  1  0
  9 17  1  6
  8 18  1  1
  7 19  1  0
  7 20  1  0
  4 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 10  2  1  0
  9  5  1  0
 13  8  1  0
M  END
>  <Name>  (1332) 
beta-O-Methyl-dihydrobotrydialone

>  <URL>  (1332) 
https://mibig.secondarymetabolites.org/repository/BGC0001243/

>  <smiles>  (1332) 
C[C@@H]1C[C@@H]([C@H]2CC([C@]3([C@]2([C@H]1[C@H](OC3=O)OC)O)C)(C)C)OC(=O)C

$$$$
botcinic acid
     RDKit          2D

 28 28  0  0  0  0  0  0  0  0999 V2000
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    2.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5377    3.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9791    2.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700    1.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    4.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    0.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 14 18  1  6
 14 19  1  0
 19 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  0
 22 24  1  0
 19 25  1  1
 13 26  1  6
 12 27  1  1
  5 28  1  1
 16 11  1  0
M  END
>  <Name>  (1333) 
botcinic acid

>  <URL>  (1333) 
https://mibig.secondarymetabolites.org/repository/BGC0001243/

>  <smiles>  (1333) 
CCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@H]([C@@H]([C@@](O[C@H]1C)(C)[C@H]([C@@H](C)C(=O)O)O)O)C)O

$$$$
botcinin A
     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16 20  1  6
 15 21  1  6
 21 22  1  0
 22 23  2  0
 22 24  1  0
 14 25  1  0
 25 26  1  0
 26 27  1  1
 14 28  1  6
 12 29  1  1
  5 30  1  1
 26 11  1  0
 13 19  1  6
M  END
>  <Name>  (1334) 
botcinin A

>  <URL>  (1334) 
https://mibig.secondarymetabolites.org/repository/BGC0001243/

>  <smiles>  (1334) 
CCCC[C@@H](/C=C/C(=O)O[C@@H]1[C@H]([C@H]2[C@@]([C@H]([C@H](C(=O)O2)C)OC(=O)C)(O[C@H]1C)C)C)O

$$$$
pyoluteorin
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978    5.1648    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240    3.5332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 12 16  1  0
  3 17  1  0
  6  1  1  0
 14 10  1  0
M  END
>  <Name>  (1335) 
pyoluteorin

>  <URL>  (1335) 
https://mibig.secondarymetabolites.org/repository/BGC0000128/

>  <smiles>  (1335) 
C1=CC(=C(C(=C1)O)C(=O)C2=CC(=C(N2)Cl)Cl)O

$$$$
fusaric acid
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  2  0
 11 13  1  0
 10  5  1  0
M  END
>  <Name>  (1336) 
fusaric acid

>  <URL>  (1336) 
https://mibig.secondarymetabolites.org/repository/BGC0001190/

>  <smiles>  (1336) 
CCCCC1=CN=C(C=C1)C(=O)O

$$$$
Myxochromide A
     RDKit          2D

 61 62  0  0  0  0  0  0  0  0999 V2000
   -8.4120    9.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0240    9.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374    8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    9.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6166   11.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   10.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544   12.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   10.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    9.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    8.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    7.6225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    6.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    6.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    4.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385    3.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7335   -0.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9719    1.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0964   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7270   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9599    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2238    1.9745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1765    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4641    2.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7453    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8798    6.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679    7.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9722    8.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2025    4.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    4.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   11.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    9.3357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8227   11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0093   12.1140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4347   11.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2334   13.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   13.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6441   15.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561   15.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   17.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   17.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   19.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   19.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239   21.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   22.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   23.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011   24.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   25.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904   26.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8918   27.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797   28.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  6
 27 28  1  0
 28 29  1  0
 28 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 34 38  1  6
 15 39  1  1
 11 40  1  1
 40 41  2  0
 40 42  1  0
  2 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 36  3  1  0
 23 19  1  0
M  END
>  <Name>  (1337) 
Myxochromide A

>  <URL>  (1337) 
https://mibig.secondarymetabolites.org/repository/BGC0001427/

>  <smiles>  (1337) 
CN([C@H]1[C@@H](C)OC(=O)CC[C@H](NC(=O)[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC1=O)C)C)C(=O)N)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C

$$$$
Rabelomycin
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.4095   -8.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -9.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 19 23  1  0
  6 24  1  0
  2 25  1  0
 12  2  1  0
  9  4  1  0
 17  7  1  0
 22 15  1  0
M  END
>  <Name>  (1338) 
Rabelomycin

>  <URL>  (1338) 
https://mibig.secondarymetabolites.org/repository/BGC0000223/

>  <smiles>  (1338) 
C[C@]1(CC2=CC(=C3C(=C2C(=O)C1)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O

$$$$
Dehydrorabelomycin
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
  9 23  1  0
  4 24  1  0
  7  2  1  0
 11  5  1  0
 16 10  1  0
 21 14  1  0
M  END
>  <Name>  (1339) 
Dehydrorabelomycin

>  <URL>  (1339) 
https://mibig.secondarymetabolites.org/repository/BGC0000223/

>  <smiles>  (1339) 
CC1=CC(=C2C(=C1)C=C(C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O)O

$$$$
Fluostatin F
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.3170   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    4.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0155    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5072    4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1173    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357    1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8458    0.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  9 14  1  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  5 24  1  1
 24 25  1  0
  4  2  1  0
 12  2  1  0
 11  6  1  0
 17  7  1  0
 22 15  1  0
M  END
>  <Name>  (1340) 
Fluostatin F

>  <URL>  (1340) 
https://mibig.secondarymetabolites.org/repository/BGC0000223/

>  <smiles>  (1340) 
C[C@@]12[C@@H](O1)[C@@H](C3=C4C(=C(C=C3C2=O)O)C5=C(C4=O)C=CC=C5O)OC

$$$$
Fluostatin G
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -8.8458   -0.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1173   -2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5072   -4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0155   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -4.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 15 18  1  0
 18 19  2  0
 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
  9 24  1  0
 24 25  2  0
  7  2  1  0
 24  6  1  0
 22  8  1  0
 14 17  1  6
 20 18  1  0
M  END
>  <Name>  (1341) 
Fluostatin G

>  <URL>  (1341) 
https://mibig.secondarymetabolites.org/repository/BGC0000223/

>  <smiles>  (1341) 
OC1=CC=CC2=C1C3=C(C([C@H](OC)[C@@H]4[C@@](C)(O4)C5=O)=C5C=C3O)C2=O

$$$$
Fluostatin H
     RDKit          2D

 31 35  0  0  0  0  0  0  0  0999 V2000
   -8.8458   -0.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2357   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1173   -2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5072   -4.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0155   -4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1338   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439   -1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9282    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6420   -2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -4.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 13 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 21 24  1  0
 24 25  2  0
 10 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
  9 30  1  0
 30 31  2  0
  7  2  1  0
 30  6  1  0
 28  8  1  0
 20 23  1  6
 26 24  1  0
M  END
>  <Name>  (1342) 
Fluostatin H

>  <URL>  (1342) 
https://mibig.secondarymetabolites.org/repository/BGC0000223/

>  <smiles>  (1342) 
OC1=CC=CC2=C1C3=C(C([C@H](OC(C(C)CCC)=O)[C@@H]4[C@@](C)(O4)C5=O)=C5C=C3O)C2=O

$$$$
lazarimide A
     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -6.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -7.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203  -11.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142  -10.8570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
  8 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6 23  2  0
 23 24  1  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  2  0
 12  2  1  0
  9  3  1  0
 33  5  1  0
 22  7  1  0
 21 15  1  0
 33 26  1  0
M  END
>  <Name>  (1343) 
lazarimide A

>  <URL>  (1343) 
https://mibig.secondarymetabolites.org/repository/BGC0001337/

>  <smiles>  (1343) 
O=C1[C@@]2(O)N3C(C4=C([C@@]2(O)C(N1C)=O)C5=CC(Cl)=CC=C5N4)=C(OC)C6=CC(O)=C(Cl)C=C63

$$$$
lazarimide B
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142  -10.8570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  5 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
  7  3  1  0
 21 13  1  0
 27 23  1  0
 24  4  1  0
 32 26  1  0
 12  6  1  0
M  END
>  <Name>  (1344) 
lazarimide B

>  <URL>  (1344) 
https://mibig.secondarymetabolites.org/repository/BGC0001337/

>  <smiles>  (1344) 
COC1=C2N(C3=C1C=CC(Cl)=C3)[C@]1(O)C(=O)N(C)C(=O)[C@]1(O)C1=C2NC2=C1C=C(Cl)C=C2

$$$$
lazarimide C
     RDKit          2D

 29 34  0  0  0  0  0  0  0  0999 V2000
    3.0525   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203  -11.4807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
  8  2  1  0
 14 10  1  0
 24 20  1  0
 21  2  1  0
 29 22  1  0
 19 13  1  0
M  END
>  <Name>  (1345) 
lazarimide C

>  <URL>  (1345) 
https://mibig.secondarymetabolites.org/repository/BGC0001337/

>  <smiles>  (1345) 
O[C@@]12C(=O)NC(=O)[C@]1(O)C1=C(NC3=C1C=C(Cl)C=C3)C1=C2C2=C(N1)C=C(Cl)C=C2

$$$$
complestatin
     RDKit          2D

 89 98  0  0  0  0  0  0  0  0999 V2000
    6.6099   -2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209   -1.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -2.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347   -2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    2.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    3.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    6.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475    5.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    4.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    4.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    3.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    4.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7265    2.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8794   -1.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4191    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0825   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4126    0.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7492    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2524    1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4002    2.3072    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.9094    0.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2427   -2.0907    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2736    4.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5727    5.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5617    4.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    6.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8740    8.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783    9.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000    9.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283   10.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7382   11.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893   12.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5627   13.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445   14.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1564   13.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   11.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   11.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5900   10.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    8.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   10.5259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0560   11.8554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   11.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8992   10.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6042   12.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3115   13.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0246   11.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3172   10.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7376    9.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8654   10.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5727   12.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1523   12.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7005   13.3760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.2857   10.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0302    8.4556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8311    5.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9292    4.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2745    3.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5217    4.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4236    6.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708    6.9712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8670    3.9776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6083    3.0838    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    6.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -4.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2752   -4.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -5.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972   -6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -7.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -7.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -8.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301   -9.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013  -10.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903   -9.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3411  -11.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7684   -6.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574   -5.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2505   -8.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  6
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 27 33  1  0
 18 34  1  1
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 41 52  1  6
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  2  0
 55 57  1  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  2  0
 61 63  1  0
 60 64  1  0
 59 65  1  0
 37 66  1  1
 66 67  2  0
 67 68  1  0
 68 69  2  0
 69 70  1  0
 70 71  2  0
 70 72  1  0
 69 73  1  0
 68 74  1  0
 13 75  1  0
  3 76  1  6
 76 77  2  0
 76 78  1  0
 79 78  1  1
 79 80  1  0
 80 81  2  0
 81 82  1  0
 82 83  2  0
 83 84  1  0
 84 85  2  0
 83 86  1  0
 79 87  1  0
 87 88  2  0
 87 89  1  0
 23  2  1  0
 85 80  1  0
 10  5  1  0
 17 12  2  0
 50 14  1  0
 30 25  1  0
 47 43  1  0
 51 46  1  0
 62 57  1  0
 71 66  1  0
M  END
>  <Name>  (1346) 
complestatin

>  <URL>  (1346) 
https://mibig.secondarymetabolites.org/repository/BGC0000326/

>  <smiles>  (1346) 
CN1[C@@H](CC2=CC=C(C=C2)OC3=C(C4=CC(=C3)[C@H](C(=O)N[C@@H](C1=O)C5=CC(=C(C(=C5)Cl)O)Cl)NC(=O)[C@@H](NC(=O)[C@H](CC6=CNC7=C6C=CC4=C7)NC(=O)C(=O)C8=CC(=C(C(=C8)Cl)O)Cl)C9=CC(=C(C(=C9)Cl)O)Cl)O)C(=O)N[C@H](C1=CC=C(C=C1)O)C(=O)O

$$$$
lomofungin
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  8 11  1  0
  7 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 15 21  1  0
 14 22  1  0
 22 23  2  0
 10  5  1  0
 20  6  1  0
 19 13  1  0
M  END
>  <Name>  (1347) 
lomofungin

>  <URL>  (1347) 
https://mibig.secondarymetabolites.org/repository/BGC0001302/

>  <smiles>  (1347) 
COC(=O)C1=C2C(=C(C=C1)O)NC3=C(C(=CC(=O)C3=N2)O)C=O

$$$$
Liposidomycin B
     RDKit          2D

 70 73  0  0  0  0  0  0  0  0999 V2000
    1.8308    8.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    8.5460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   10.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    7.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    5.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    5.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    8.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -6.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -9.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448  -11.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -9.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -8.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790  -10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448  -13.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443  -14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106  -15.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101  -16.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764  -18.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759  -19.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421  -20.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093  -18.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -0.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    3.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    8.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
  6 11  1  6
  5 12  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 19 24  1  1
 24 25  1  0
 24 26  2  0
 18 27  1  6
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  6
 32 40  2  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 28 53  2  0
 16 54  1  0
 14 55  1  0
 55 56  1  6
 56 57  1  0
 57 58  1  6
 58 59  1  0
 59 60  1  0
 59 61  2  0
 58 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 55 66  1  0
 66 67  1  0
 67 68  1  1
 66 69  1  1
  2 70  2  0
 12  8  1  0
 15 21  1  6
 67 57  1  0
 64 60  1  0
M  CHG  1   3  -1
M  END
>  <Name>  (1348) 
Liposidomycin B

>  <URL>  (1348) 
https://mibig.secondarymetabolites.org/repository/BGC0001076/

>  <smiles>  (1348) 
O=S([O-])(O[C@H]([C@@H]([C@H](O1)CN)O)[C@@H]1O[C@@H]([C@@H]2N(C[C@@H]([C@H](N(C2=O)C)C(O)=O)OC(C[C@@H](OC(C[C@@H](CC(O)=O)C)=O)CCCCCCCCCC(C)C)=O)C)[C@@H](O[C@H]3N(C(N4)=O)C=CC4=O)[C@H]([C@H]3O)O)=O

$$$$
Liposidomycin A
     RDKit          2D

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.8308    8.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    8.5460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   10.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    7.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    5.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    5.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    8.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -6.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -9.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448  -11.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -9.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -8.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790  -10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448  -13.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443  -14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777  -13.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773  -14.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435  -16.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101  -16.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764  -18.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430  -18.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092  -19.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759  -20.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -0.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    3.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    8.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
  6 11  1  6
  5 12  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 19 24  1  1
 24 25  1  0
 24 26  2  0
 18 27  1  6
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  6
 32 40  2  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 28 55  2  0
 16 56  1  0
 14 57  1  0
 57 58  1  6
 58 59  1  0
 59 60  1  6
 60 61  1  0
 61 62  1  0
 61 63  2  0
 60 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 57 68  1  0
 68 69  1  0
 69 70  1  1
 68 71  1  1
  2 72  2  0
 12  8  1  0
 15 21  1  6
 69 59  1  0
 66 62  1  0
M  CHG  1   3  -1
M  END
>  <Name>  (1349) 
Liposidomycin A

>  <URL>  (1349) 
https://mibig.secondarymetabolites.org/repository/BGC0001076/

>  <smiles>  (1349) 
O=S([O-])(O[C@H]([C@@H]([C@H](O1)CN)O)[C@@H]1O[C@@H]([C@@H]2N(C[C@@H]([C@H](N(C2=O)C)C(O)=O)OC(C[C@@H](OC(C[C@@H](CC(O)=O)C)=O)CCCC/C=C\C/C=C\CCCCC)=O)C)[C@@H](O[C@H]3N(C(N4)=O)C=CC4=O)[C@H]([C@H]3O)O)=O

$$$$
Liposidomycin C
     RDKit          2D

 70 73  0  0  0  0  0  0  0  0999 V2000
    1.8308    8.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    8.5460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   10.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    7.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    5.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    5.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    8.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5574    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9088   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0474   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1132   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -9.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448  -11.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -9.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -8.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790  -10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448  -13.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443  -14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106  -15.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101  -16.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764  -18.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759  -19.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421  -20.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417  -21.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -0.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    3.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    8.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
  6 11  1  6
  5 12  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 19 24  1  1
 24 25  1  0
 24 26  2  0
 18 27  1  6
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  6
 32 40  2  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 28 53  2  0
 16 54  1  0
 14 55  1  0
 55 56  1  6
 56 57  1  0
 57 58  1  6
 58 59  1  0
 59 60  1  0
 59 61  2  0
 58 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 55 66  1  0
 66 67  1  0
 67 68  1  1
 66 69  1  1
  2 70  2  0
 12  8  1  0
 15 21  1  6
 67 57  1  0
 64 60  1  0
M  CHG  1   3  -1
M  END
>  <Name>  (1350) 
Liposidomycin C

>  <URL>  (1350) 
https://mibig.secondarymetabolites.org/repository/BGC0001076/

>  <smiles>  (1350) 
O=S([O-])(O[C@H]([C@@H]([C@H](O1)CN)O)[C@@H]1O[C@@H]([C@@H]2N(C[C@@H]([C@H](N(C2=O)C)C(O)=O)OC(C[C@@H](OC(C[C@@H](CC(O)=O)C)=O)CCCCCCCCCCCC)=O)C)[C@@H](O[C@H]3N(C(N4)=O)C=CC4=O)[C@H]([C@H]3O)O)=O

$$$$
Liposidomycin Z
     RDKit          2D

 70 73  0  0  0  0  0  0  0  0999 V2000
    1.8308    8.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    8.5460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   10.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    7.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    5.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    5.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    8.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -6.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -9.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448  -11.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -9.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -8.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790  -10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119  -11.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115  -12.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777  -13.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773  -14.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435  -16.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431  -17.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093  -18.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089  -19.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -0.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    3.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    8.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
  6 11  1  6
  5 12  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 19 24  1  1
 24 25  1  0
 24 26  2  0
 18 27  1  6
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  6
 32 40  2  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 28 53  2  0
 16 54  1  0
 14 55  1  0
 55 56  1  6
 56 57  1  0
 57 58  1  6
 58 59  1  0
 59 60  1  0
 59 61  2  0
 58 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 55 66  1  0
 66 67  1  0
 67 68  1  1
 66 69  1  1
  2 70  2  0
 12  8  1  0
 15 21  1  6
 67 57  1  0
 64 60  1  0
M  CHG  1   3  -1
M  END
>  <Name>  (1351) 
Liposidomycin Z

>  <URL>  (1351) 
https://mibig.secondarymetabolites.org/repository/BGC0001076/

>  <smiles>  (1351) 
O=S([O-])(O[C@H]([C@@H]([C@H](O1)CN)O)[C@@H]1O[C@@H]([C@@H]2N(C[C@@H]([C@H](N(C2=O)C)C(O)=O)OC(C[C@@H](OC(C[C@@H](CC(O)=O)C)=O)CC/C=C\CCCCCCCC)=O)C)[C@@H](O[C@H]3N(C(N4)=O)C=CC4=O)[C@H]([C@H]3O)O)=O

$$$$
Liposidomycin H
     RDKit          2D

 70 73  0  0  0  0  0  0  0  0999 V2000
    1.8308    8.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    8.5460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   10.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    7.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    5.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    5.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    8.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -6.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -9.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448  -11.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -9.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -8.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790  -10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119  -11.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115  -12.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777  -13.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773  -14.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435  -16.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431  -17.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4093  -18.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089  -19.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -0.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    3.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    8.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
  6 11  1  6
  5 12  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 19 24  1  1
 24 25  1  0
 24 26  2  0
 18 27  1  6
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  6
 32 40  2  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 28 53  2  0
 16 54  1  0
 14 55  1  0
 55 56  1  6
 56 57  1  0
 57 58  1  6
 58 59  1  0
 59 60  1  0
 59 61  2  0
 58 62  1  0
 62 63  2  0
 63 64  1  0
 64 65  2  0
 55 66  1  0
 66 67  1  0
 67 68  1  1
 66 69  1  1
  2 70  2  0
 12  8  1  0
 15 21  1  6
 67 57  1  0
 64 60  1  0
M  CHG  1   3  -1
M  END
>  <Name>  (1352) 
Liposidomycin H

>  <URL>  (1352) 
https://mibig.secondarymetabolites.org/repository/BGC0001076/

>  <smiles>  (1352) 
O=S([O-])(O[C@H]([C@@H]([C@H](O1)CN)O)[C@@H]1O[C@@H]([C@@H]2N(C[C@@H]([C@H](N(C2=O)C)C(O)=O)OC(C[C@@H](OC(C[C@@H](CC(O)=O)C)=O)CC/C=C\CCCCCCCC)=O)C)[C@@H](O[C@H]3N(C(N4)=O)C=CC4=O)[C@H]([C@H]3O)O)=O

$$$$
Liposidomycin G
     RDKit          2D

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.8308    8.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    8.5460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   10.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    7.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    5.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    5.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    8.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -6.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -9.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448  -11.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -9.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -8.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790  -10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448  -13.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443  -14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777  -13.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773  -14.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106  -14.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5102  -15.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436  -14.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0431  -15.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4765  -15.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5761  -16.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -0.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    3.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    8.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
  6 11  1  6
  5 12  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 19 24  1  1
 24 25  1  0
 24 26  2  0
 18 27  1  6
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  6
 32 40  2  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 28 55  2  0
 16 56  1  0
 14 57  1  0
 57 58  1  6
 58 59  1  0
 59 60  1  6
 60 61  1  0
 61 62  1  0
 61 63  2  0
 60 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 57 68  1  0
 68 69  1  0
 69 70  1  1
 68 71  1  1
  2 72  2  0
 12  8  1  0
 15 21  1  6
 69 59  1  0
 66 62  1  0
M  CHG  1   3  -1
M  END
>  <Name>  (1353) 
Liposidomycin G

>  <URL>  (1353) 
https://mibig.secondarymetabolites.org/repository/BGC0001076/

>  <smiles>  (1353) 
O=S([O-])(O[C@H]([C@@H]([C@H](O1)CN)O)[C@@H]1O[C@@H]([C@@H]2N(C[C@@H]([C@H](N(C2=O)C)C(O)=O)OC(C[C@@H](OC(C[C@@H](CC(O)=O)C)=O)CCCC/C=C\CCCCCCCC)=O)C)[C@@H](O[C@H]3N(C(N4)=O)C=CC4=O)[C@H]([C@H]3O)O)=O

$$$$
Liposidomycin L
     RDKit          2D

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.8308    8.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    8.5460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   10.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    7.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    5.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    5.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    8.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5803   -6.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8790   -9.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6448  -11.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -9.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -8.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790  -10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448  -13.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443  -14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106  -15.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101  -16.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764  -18.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759  -19.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7417  -21.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079  -23.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8145   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -0.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4267   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    3.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    8.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
  6 11  1  6
  5 12  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 19 24  1  1
 24 25  1  0
 24 26  2  0
 18 27  1  6
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  6
 32 40  2  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  1  0
 28 55  2  0
 16 56  1  0
 14 57  1  0
 57 58  1  6
 58 59  1  0
 59 60  1  6
 60 61  1  0
 61 62  1  0
 61 63  2  0
 60 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 57 68  1  0
 68 69  1  0
 69 70  1  1
 68 71  1  1
  2 72  2  0
 12  8  1  0
 15 21  1  6
 69 59  1  0
 66 62  1  0
M  CHG  1   3  -1
M  END
>  <Name>  (1354) 
Liposidomycin L

>  <URL>  (1354) 
https://mibig.secondarymetabolites.org/repository/BGC0001076/

>  <smiles>  (1354) 
O=S([O-])(O[C@H]([C@@H]([C@H](O1)CN)O)[C@@H]1O[C@@H]([C@@H]2N(C[C@@H]([C@H](N(C2=O)C)C(O)=O)OC(C[C@@H](OC(C[C@@H](CC(O)=O)C)=O)CCCCCCCCCCCC(C)C)=O)C)[C@@H](O[C@H]3N(C(N4)=O)C=CC4=O)[C@H]([C@H]3O)O)=O

$$$$
Liposidomycin M
     RDKit          2D

 72 75  0  0  0  0  0  0  0  0999 V2000
    1.8308    8.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    8.5460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   10.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    7.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    5.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    5.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    8.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -6.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -9.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448  -11.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -9.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -8.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790  -10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448  -13.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443  -14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106  -15.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101  -16.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764  -18.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759  -19.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421  -20.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7417  -21.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4079  -23.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075  -24.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -0.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    3.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    8.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
  6 11  1  6
  5 12  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 19 24  1  1
 24 25  1  0
 24 26  2  0
 18 27  1  6
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  6
 32 40  2  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 28 55  2  0
 16 56  1  0
 14 57  1  0
 57 58  1  6
 58 59  1  0
 59 60  1  6
 60 61  1  0
 61 62  1  0
 61 63  2  0
 60 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 57 68  1  0
 68 69  1  0
 69 70  1  1
 68 71  1  1
  2 72  2  0
 12  8  1  0
 15 21  1  6
 69 59  1  0
 66 62  1  0
M  CHG  1   3  -1
M  END
>  <Name>  (1355) 
Liposidomycin M

>  <URL>  (1355) 
https://mibig.secondarymetabolites.org/repository/BGC0001076/

>  <smiles>  (1355) 
O=S([O-])(O[C@H]([C@@H]([C@H](O1)CN)O)[C@@H]1O[C@@H]([C@@H]2N(C[C@@H]([C@H](N(C2=O)C)C(O)=O)OC(C[C@@H](OC(C[C@@H](CC(O)=O)C)=O)CCCCCCCCCCCCCC)=O)C)[C@@H](O[C@H]3N(C(N4)=O)C=CC4=O)[C@H]([C@H]3O)O)=O

$$$$
Liposidomycin K
     RDKit          2D

 73 76  0  0  0  0  0  0  0  0999 V2000
    1.8308    8.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    8.5460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   10.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    7.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    5.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    5.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    8.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7184    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7184   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -6.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -9.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448  -11.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -9.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -8.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790  -10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1119  -11.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2115  -12.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777  -13.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443  -14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106  -15.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101  -16.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435  -16.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431  -17.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764  -16.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2760  -17.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7094  -17.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -0.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    3.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    8.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
  6 11  1  6
  5 12  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 19 24  1  1
 24 25  1  0
 24 26  2  0
 18 27  1  6
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  6
 32 40  2  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 28 56  2  0
 16 57  1  0
 14 58  1  0
 58 59  1  6
 59 60  1  0
 60 61  1  6
 61 62  1  0
 62 63  1  0
 62 64  2  0
 61 65  1  0
 65 66  2  0
 66 67  1  0
 67 68  2  0
 58 69  1  0
 69 70  1  0
 70 71  1  1
 69 72  1  1
  2 73  2  0
 12  8  1  0
 15 21  1  6
 70 60  1  0
 67 63  1  0
M  CHG  1   3  -1
M  END
>  <Name>  (1356) 
Liposidomycin K

>  <URL>  (1356) 
https://mibig.secondarymetabolites.org/repository/BGC0001076/

>  <smiles>  (1356) 
O=S([O-])(O[C@H]([C@@H]([C@H](O1)CN)O)[C@@H]1O[C@@H]([C@@H]2N(C[C@@H]([C@H](N(C2=O)C)C(O)=O)OC(C[C@@H](OC(C[C@@H](CC(O)=O)C)=O)CC/C=C\C/C=C\C/C=C\CCCCC)=O)C)[C@@H](O[C@H]3N(C(N4)=O)C=CC4=O)[C@H]([C@H]3O)O)=O

$$$$
Liposidomycin N
     RDKit          2D

 74 77  0  0  0  0  0  0  0  0999 V2000
    1.8308    8.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3511    8.5460    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   10.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5968    7.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    6.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    6.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987    5.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9403    5.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    8.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002    5.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130    2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9088   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0209   -2.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -5.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469   -6.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803   -6.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -7.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132   -6.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -7.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   -9.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448  -11.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4120   -9.8473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -7.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -8.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127   -9.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790  -10.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785  -11.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448  -13.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4443  -14.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106  -15.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101  -16.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435  -16.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431  -17.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764  -16.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2760  -17.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7094  -17.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8089  -18.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2423  -17.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3419  -18.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -3.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962    2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1872    0.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7355    0.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814    0.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2500   -0.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5588    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8726   -1.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9412   -2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489    3.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2219    3.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    4.4592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287    8.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
  6 11  1  6
  5 12  1  0
 12 13  1  1
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 19 24  1  1
 24 25  1  0
 24 26  2  0
 18 27  1  6
 27 28  1  0
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  6
 32 40  2  0
 30 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 28 57  2  0
 16 58  1  0
 14 59  1  0
 59 60  1  6
 60 61  1  0
 61 62  1  6
 62 63  1  0
 63 64  1  0
 63 65  2  0
 62 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  2  0
 59 70  1  0
 70 71  1  0
 71 72  1  1
 70 73  1  1
  2 74  2  0
 12  8  1  0
 15 21  1  6
 71 61  1  0
 68 64  1  0
M  CHG  1   3  -1
M  END
>  <Name>  (1357) 
Liposidomycin N

>  <URL>  (1357) 
https://mibig.secondarymetabolites.org/repository/BGC0001076/

>  <smiles>  (1357) 
O=S([O-])(O[C@H]([C@@H]([C@H](O1)CN)O)[C@@H]1O[C@@H]([C@@H]2N(C[C@@H]([C@H](N(C2=O)C)C(O)=O)OC(C[C@@H](OC(C[C@@H](CC(O)=O)C)=O)CCCCCC/C=C\CCCCCCCC)=O)C)[C@@H](O[C@H]3N(C(N4)=O)C=CC4=O)[C@H]([C@H]3O)O)=O

$$$$
6-methylsalicyclic acid
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
  7  2  1  0
M  END
>  <Name>  (1358) 
6-methylsalicyclic acid

>  <URL>  (1358) 
https://mibig.secondarymetabolites.org/repository/BGC0001276/

>  <smiles>  (1358) 
CC1=C(C(=CC=C1)O)C(=O)O

$$$$
geosmin
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  7 12  1  1
  6 13  1  6
  7  2  1  0
 11  6  1  0
M  END
>  <Name>  (1359) 
geosmin

>  <URL>  (1359) 
https://mibig.secondarymetabolites.org/repository/BGC0000661/

>  <smiles>  (1359) 
C[C@H]1CCC[C@@]2([C@@]1(CCCC2)O)C

$$$$
carotenoid
     RDKit          2D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7500   16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0000   15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  3
 22 23  1  0
 22 24  1  0
  2 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  1
 48 49  1  0
 45 50  1  6
 44 51  1  1
 43 52  1  6
 47 42  1  0
M  END
>  <Name>  (1360) 
carotenoid

>  <URL>  (1360) 
https://mibig.secondarymetabolites.org/repository/BGC0000649/

>  <smiles>  (1360) 
C[C@H](CCCCC(C)CCC[C@@H](C)CCCC(C)CCC=C(C)C)CCC[C@H](C)CCC[C@H](C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

$$$$
cephamycin C
     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -2.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075   -3.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -5.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -4.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -6.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -7.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -9.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471  -11.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481  -11.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462  -11.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462   -8.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
  8 17  1  0
 17 18  2  0
 17 19  1  0
  3 20  1  1
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 26 30  1  0
  6  3  1  0
  4 11  1  1
M  END
>  <Name>  (1361) 
cephamycin C

>  <URL>  (1361) 
https://mibig.secondarymetabolites.org/repository/BGC0000319/

>  <smiles>  (1361) 
CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCCC(C(=O)O)N

$$$$
byssochlamic acid
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.1273    2.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    4.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    4.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    2.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5362    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0468    6.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    6.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    7.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    6.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    6.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
  9 18  1  6
 18 19  1  0
  7 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 12  4  1  0
 23  6  1  0
 16 11  1  0
M  END
>  <Name>  (1362) 
byssochlamic acid

>  <URL>  (1362) 
https://mibig.secondarymetabolites.org/repository/BGC0001340/

>  <smiles>  (1362) 
CCC[C@H]1CC2=C(C[C@H](CC3=C1C(=O)OC3=O)CC)C(=O)OC2=O

$$$$
lasalocid
     RDKit          2D

 43 44  0  0  0  0  0  0  0  0999 V2000
    4.6168   -7.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -6.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -5.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -3.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0271   -4.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200    3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3536   -2.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8370   -5.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471   -3.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7187   -6.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086   -7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2104   -6.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0921   -7.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839   -7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4820   -8.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3637   -9.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7536  -11.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353  -12.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0252  -13.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334  -14.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517  -12.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618  -11.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233  -15.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9068  -15.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1271  -12.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7372  -10.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0087  -13.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8206   -4.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0087    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 14 18  1  0
 18 19  1  0
 14 20  1  0
  5 21  1  0
  3 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 34 37  1  0
 33 38  1  0
 32 39  1  0
 39 40  2  0
 39 41  1  0
 26 42  1  0
  8  4  1  0
 16 11  1  0
 36 31  1  0
M  CHG  2  41  -1  43   1
M  END
>  <Name>  (1363) 
lasalocid

>  <URL>  (1363) 
https://mibig.secondarymetabolites.org/repository/BGC0000087/

>  <smiles>  (1363) 
CCC(C1C(CC(O1)(CC)C2CCC(C(O2)C)(CC)O)C)C(=O)C(C)C(C(C)CCC3=C(C(=C(C=C3)C)O)C(=O)[O-])O.[Na+]

$$$$
natamycin
     RDKit          2D

 47 50  0  0  0  0  0  0  0  0999 V2000
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  8  9  2  0
  9 10  1  0
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 17 18  1  0
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 18 20  1  0
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 21 31  1  6
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 12 37  1  1
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 39 47  1  6
 30  2  1  0
 19 14  1  0
 25 23  1  0
 43 38  1  0
M  END
>  <Name>  (1364) 
natamycin

>  <URL>  (1364) 
https://mibig.secondarymetabolites.org/repository/BGC0000108/

>  <smiles>  (1364) 
C[C@@H]1CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)C=CC(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O

$$$$
beta-carotein
     RDKit          2D

 40 41  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  3 10  1  0
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M  END
>  <Name>  (1365) 
beta-carotein

>  <URL>  (1365) 
https://mibig.secondarymetabolites.org/repository/BGC0000646/

>  <smiles>  (1365) 
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C

$$$$
pyoverdine
     RDKit          2D

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   -3.2106   -4.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -3.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754   -1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4636   -0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3007    1.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    1.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8103    0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116    3.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360   -7.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5573   -5.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -6.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324   -5.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0944    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 26 29  1  0
 15 30  1  6
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 37 40  1  0
 33 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  6
 45 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  1
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  3
 55 56  1  0
 55 57  1  0
 50 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  6
 62 63  1  0
 61 64  1  0
 64 65  1  0
 65 66  2  0
 65 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  2  0
 74 75  1  0
 75 76  2  0
 76 77  1  0
 77 78  2  0
 78 79  1  0
 79 80  2  0
 80 81  1  0
 81 82  1  0
 82 83  2  0
 82 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 76 89  1  0
 75 90  1  0
  7 91  1  0
 91 92  1  6
 91 93  1  0
  2 94  1  0
  3 22  1  1
 72 67  1  0
 80 71  1  0
 78 73  1  0
M  END
>  <Name>  (1366) 
pyoverdine

>  <URL>  (1366) 
https://mibig.secondarymetabolites.org/repository/BGC0000413/

>  <smiles>  (1366) 
C[C@H]([C@H]1C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)N1)CCCN(C=O)O)NC(=O)[C@H](CCCN(C=O)O)NC(=O)[C@@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(=O)O)O)O)[C@@H](C)O)O

$$$$
molybdenum cofactor
     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -8.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -7.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.7500    0.0000 Mo  0  0  0  0  0  4  0  0  0  0  0  0
    6.3971    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
  3 19  1  0
  1 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 25 26  2  0
 26 27  2  0
  7  2  1  0
 11  5  1  0
 16  9  1  0
M  CHG  5  18  -1  19  -1  23  -1  24  -1  26   2
M  END
>  <Name>  (1367) 
molybdenum cofactor

>  <URL>  (1367) 
https://mibig.secondarymetabolites.org/repository/BGC0000917/

>  <smiles>  (1367) 
C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)N=C(N3)N)[S-])[S-])OP(=O)([O-])[O-].O=[Mo+2]=O

$$$$
Desferrioxamine B
     RDKit          2D

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3827   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6817    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9808   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2798    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8779    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4760    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3731   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6721    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9711   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1769   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 30 37  1  0
 17 38  1  0
  4 39  1  0
M  END
>  <Name>  (1368) 
Desferrioxamine B

>  <URL>  (1368) 
https://mibig.secondarymetabolites.org/repository/BGC0000940/

>  <smiles>  (1368) 
CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O

$$$$
Desferrioxamine E
     RDKit          2D

 42 42  0  0  0  0  0  0  0  0999 V2000
    7.8901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249    2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376    4.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103    5.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959    6.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767    6.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777    7.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    9.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    7.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    7.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669    5.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020    4.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130    3.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5705    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0097    2.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8544   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5705   -2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0097   -2.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0130   -3.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2020   -4.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669   -5.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450   -6.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -7.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -7.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -7.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8602   -7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -9.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2777   -7.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5767   -6.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -5.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959   -6.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6376   -4.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3249   -2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7475   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8994   -5.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3462   -4.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    9.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 24 41  1  0
 11 42  1  0
 39  1  1  0
M  END
>  <Name>  (1369) 
Desferrioxamine E

>  <URL>  (1369) 
https://mibig.secondarymetabolites.org/repository/BGC0000940/

>  <smiles>  (1369) 
C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O

$$$$
bacilysin
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.1651    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
  8 18  1  1
  2 19  1  0
 16 10  1  0
 15 17  1  1
M  END
>  <Name>  (1370) 
bacilysin

>  <URL>  (1370) 
https://mibig.secondarymetabolites.org/repository/BGC0001184/

>  <smiles>  (1370) 
C[C@@H](C(=O)OC(=O)[C@H](CC1CCC(=O)[C@H]2[C@@H]1O2)N)N

$$$$
BE-24566B
     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    8.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    9.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 22 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 32 33  2  0
 11 34  1  0
  8  2  1  0
 15  9  1  0
 32 18  1  0
 34  7  1  0
 33 14  1  0
 27 21  1  0
M  END
>  <Name>  (1371) 
BE-24566B

>  <URL>  (1371) 
https://mibig.secondarymetabolites.org/repository/BGC0001366/

>  <smiles>  (1371) 
CC1=CC(O)=CC2=C1[C@@H]1O[C@@](C)(CC3=C1C(O)=C1C(=O)C4=C(C=C(O)C=C4O)C(C)(C)C1=C3)O2

$$$$
zunyimycin A
     RDKit          2D

 36 41  0  0  0  0  0  0  0  0999 V2000
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1595   -0.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 23 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
 12 36  1  0
  9  2  1  0
 16 10  1  0
 34 19  1  0
 36  8  1  0
 35 15  1  0
 29 22  1  0
M  END
>  <Name>  (1372) 
zunyimycin A

>  <URL>  (1372) 
https://mibig.secondarymetabolites.org/repository/BGC0001366/

>  <smiles>  (1372) 
CC1=CC(O)=C(Cl)C2=C1C1OC(C)(CC3=C1C(O)=C1C(=O)C4=C(C(Cl)=C(O)C=C4O)C(C)(C)C1=C3)O2

$$$$
lydicamycin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1373) 
lydicamycin

>  <URL>  (1373) 
https://mibig.secondarymetabolites.org/repository/BGC0001477/

>  <smiles>  (1373) 


$$$$
oviedomycin
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
  6 25  1  0
  3 26  1  0
 12  2  1  0
  9  4  1  0
 18  7  1  0
 23 16  1  0
M  END
>  <Name>  (1374) 
oviedomycin

>  <URL>  (1374) 
https://mibig.secondarymetabolites.org/repository/BGC0000253/

>  <smiles>  (1374) 
CC1=C(C2=CC(=C3C(=C2C(=O)C1=O)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O

$$$$
thaxtomin
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.4107   -5.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933   -4.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -6.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0344   -8.1310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -9.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582  -10.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494  -12.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315  -12.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222  -12.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310  -10.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587  -12.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -8.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -7.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 13 17  1  0
  7 18  1  6
  6 19  1  0
  3 20  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 26 30  1  0
 30 31  2  0
 30 32  1  0
  8  2  1  0
 16 11  1  0
 25 21  1  0
 29 24  1  0
M  CHG  2  30   1  32  -1
M  END
>  <Name>  (1375) 
thaxtomin

>  <URL>  (1375) 
https://mibig.secondarymetabolites.org/repository/BGC0000444/

>  <smiles>  (1375) 
CN1[C@H](C(=O)N([C@](C1=O)(CC2=CC(=CC=C2)O)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-]

$$$$
Wortmanamide
     RDKit          2D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -9.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  1
  8 25  2  0
  2 26  2  0
M  END
>  <Name>  (1376) 
Wortmanamide

>  <URL>  (1376) 
https://mibig.secondarymetabolites.org/repository/BGC0001466/

>  <smiles>  (1376) 
OC(CCCCNC(/C=C/CCCCCCCC/C=C/C[C@H](O)C)=O)=O

$$$$
GE2270
     RDKit          2D

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 37 33  1  0
 44 40  1  0
 52 48  1  0
M  END
>  <Name>  (1377) 
GE2270

>  <URL>  (1377) 
https://mibig.secondarymetabolites.org/repository/BGC0001155/

>  <smiles>  (1377) 
CC1=C2C(=O)NCC(=O)NC(C3=NC(=CS3)C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(CO7)C(=O)N8CCCC8C(=O)N)C9=NC(=CS9)C(=O)NC(C3=NC(=C(S3)COC)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C)C)C(C1=CC=CC=C1)O

$$$$
Flexirubin
     RDKit          2D

 47 48  0  0  0  0  0  0  0  0999 V2000
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 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
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 39 40  1  0
 40 41  2  0
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 41 44  1  0
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 16 46  1  0
 14 47  1  0
 18 13  1  0
 43 38  1  0
M  END
>  <Name>  (1378) 
Flexirubin

>  <URL>  (1378) 
https://mibig.secondarymetabolites.org/repository/BGC0000839/

>  <smiles>  (1378) 
CCCCCCCCCCCCC1=C(C=C(C=C1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C2=CC(=C(C=C2)O)C)C)O

$$$$
capsular polysaccharide
     RDKit          2D

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  2  3  1  0
  3  4  1  0
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 43 48  1  0
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 49 50  1  0
 50 51  1  0
 51 52  1  0
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 51 59  1  0
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 11 62  1  0
 62 63  1  0
 10 64  1  0
  5 65  1  0
  4 66  1  0
  3 67  1  0
  1 68  1  0
  7  2  1  0
 14  9  1  0
 21 16  1  0
 31 26  1  0
 45 40  1  0
 55 50  1  0
M  END
>  <Name>  (1379) 
capsular polysaccharide

>  <URL>  (1379) 
https://mibig.secondarymetabolites.org/repository/BGC0000729/

>  <smiles>  (1379) 
C(C1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)OC5C(OC(C(C5O)O)OCC6C(C(C(C(O6)O)O)O)O)CO)CO)O)O)O)O)O

$$$$
RK-682
     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 22 18  1  0
M  END
>  <Name>  (1380) 
RK-682

>  <URL>  (1380) 
https://mibig.secondarymetabolites.org/repository/BGC0000140/

>  <smiles>  (1380) 
CCCCCCCCCCCCCCCC(=O)C1=C([C@H](OC1=O)CO)O

$$$$
marinostatin
     RDKit          2D

 97101  0  0  0  0  0  0  0  0999 V2000
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 46 26  1  0
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M  END
>  <Name>  (1381) 
marinostatin

>  <URL>  (1381) 
https://mibig.secondarymetabolites.org/repository/BGC0000591/

>  <smiles>  (1381) 
C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H]3COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O1)NC3=O)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC4=CC=C(C=C4)O)CCCN=C(N)N)CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC5=CC=CC=C5)N

$$$$
heme D1
     RDKit          2D

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M  CHG  8   1   1   2   1   3   1   4   1  23  -1  24  -1  34  -1  39  -1
M  CHG  3  46  -1  52  -1  53   2
M  END
>  <Name>  (1382) 
heme D1

>  <URL>  (1382) 
https://mibig.secondarymetabolites.org/repository/BGC0000906/

>  <smiles>  (1382) 
[H+].[H+].[H+].[H+].CC1=C(C2=CC3=NC(=CC4=NC(=C(C4(C)CC(=O)[O-])[O-])C=C5C(C(=O)C(=N5)C=C1[N-]2)(C)CC(=O)[O-])C(=C3/C=C/C(=O)[O-])C)CCC(=O)[O-].[Fe+2]

$$$$
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   -0.7500    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    6.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    7.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    9.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    7.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    5.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    6.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9063    4.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    6.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    7.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -6.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287   -7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 22 28  1  0
 28 29  2  0
 28 30  1  0
 31 30  1  6
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  6
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  1
 42 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  1  6
 48 49  1  0
 49 50  1  0
 49 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 55 56  1  1
 56 57  1  0
 55 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 61 62  1  6
 62 63  1  0
 63 64  1  0
 63 65  1  0
 61 66  1  0
 66 67  1  0
 67 68  2  0
 67 69  1  0
 69 70  1  1
 70 71  1  0
 71 72  2  0
 69 73  1  0
 73 74  1  1
 73 75  1  0
 75 76  1  0
 37 77  1  0
 77 78  1  1
 77 79  1  0
 79 80  1  0
 71 31  1  0
M  END
>  <Name>  (1383) 
massetolide A

>  <URL>  (1383) 
https://mibig.secondarymetabolites.org/repository/BGC0000389/

>  <smiles>  (1383) 
CCCCCCC[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC1=O)[C@H](C)CC)[C@H](C)CC


$$$$
uncialamycin
     RDKit          2D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.4019   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7010   -7.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3412   -6.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0912   -8.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344   -9.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307  -10.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635  -11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0932  -10.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -9.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -9.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -6.0893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  3  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 16 31  1  0
 11 32  1  1
  2 33  1  0
 12  3  1  0
  3 13  1  1
 20  4  1  0
 19 14  1  0
 29 17  1  0
 28 23  1  0
M  END
>  <Name>  (1384) 
uncialamycin

>  <URL>  (1384) 
https://mibig.secondarymetabolites.org/repository/BGC0001377/

>  <smiles>  (1384) 
C[C@H]([C@]12[C@@H]3C#C/C=C\C#C[C@H]([C@@]1(O2)C4=CC(=C5C(=C4N3)C(=O)C6=CC=CC=C6C5=O)O)O)O

$$$$
cephalosporin, cefEFG genes
     RDKit          2D

 26 26  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 11 15  1  6
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  1
  7  2  1  0
M  END
>  <Name>  (1385) 
cephalosporin, cefEFG genes

>  <URL>  (1385) 
https://mibig.secondarymetabolites.org/repository/BGC0000318/

>  <smiles>  (1385) 
C=C1CS[C@@H](N=C1C(=O)O)[C@@H](C(=O)O)NC(=O)CCCC[C@H](C(=O)O)N

$$$$
3-methylarginine
     RDKit          2D

 13 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  2  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
M  CHG  3   5   1  12  -1  13   1
M  END
>  <Name>  (1386) 
3-methylarginine

>  <URL>  (1386) 
https://mibig.secondarymetabolites.org/repository/BGC0000884/

>  <smiles>  (1386) 
CC(CC[NH+]=C(N)N)C(C(=O)[O-])[NH3+]

$$$$
alnumycin A
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
  4 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 17 27  2  0
 27 28  1  0
 28 29  2  0
 16 30  2  0
 15  2  1  0
  9  3  1  0
 28 14  1  0
 26 18  1  0
M  END
>  <Name>  (1387) 
alnumycin A

>  <URL>  (1387) 
https://mibig.secondarymetabolites.org/repository/BGC0000195/

>  <smiles>  (1387) 
OC1=C2C(C=C(C)O[C@@H]2CCC)=CC3=C1C(C([C@]4([H])O[C@@H](CO)[C@H](O)CO4)=CC3=O)=O

$$$$
alnumycin B
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2348    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1165    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2348    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6984    5.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    3.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  2  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  1
 20 25  1  0
 25 26  1  6
 17 27  2  0
 27 28  1  0
 28 29  2  0
 16 30  2  0
 10  4  1  0
 15 11  2  0
 28 14  1  0
 26 18  1  0
 25 23  1  0
M  END
>  <Name>  (1388) 
alnumycin B

>  <URL>  (1388) 
https://mibig.secondarymetabolites.org/repository/BGC0000195/

>  <smiles>  (1388) 
CC(O[C@@H]1CCC)=CC(C1=C2O)=CC3=C2C(C([C@@]4([H])O[C@@](CO[C@H]5O)([H])[C@@]5([H])O4)=CC3=O)=O

$$$$
alnumycin C
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0218    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3921    1.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0218    4.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9182    5.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  2  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 20 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  1
 17 27  2  0
 27 28  1  0
 28 29  2  0
 16 30  2  0
 10  4  1  0
 15 11  2  0
 28 14  1  0
 25 18  1  0
M  END
>  <Name>  (1389) 
alnumycin C

>  <URL>  (1389) 
https://mibig.secondarymetabolites.org/repository/BGC0000195/

>  <smiles>  (1389) 
CC(O[C@@H]1CCC)=CC(C1=C2O)=CC3=C2C(C([C@]4([H])O[C@H](CO)[C@@H](O)[C@H]4O)=CC3=O)=O

$$$$
alnumycin P
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0218    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3921    1.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6056    0.6948    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7240   -0.5187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8192   -0.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4873    1.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8083    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0218    4.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9182    5.2382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  2  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  2  0
 20 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  1
 17 31  2  0
 31 32  1  0
 32 33  2  0
 16 34  2  0
 10  4  1  0
 15 11  2  0
 32 14  1  0
 29 18  1  0
M  CHG  2  24  -1  25  -1
M  END
>  <Name>  (1390) 
alnumycin P

>  <URL>  (1390) 
https://mibig.secondarymetabolites.org/repository/BGC0000195/

>  <smiles>  (1390) 
CC(O[C@@H]1CCC)=CC(C1=C2O)=CC3=C2C(C([C@]4([H])O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]4O)=CC3=O)=O

$$$$
prealnumycin
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  5  6  1  0
  6  7  1  0
  2  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 16 21  2  0
 10  4  1  0
 15 11  2  0
 19 14  1  0
M  END
>  <Name>  (1391) 
prealnumycin

>  <URL>  (1391) 
https://mibig.secondarymetabolites.org/repository/BGC0000195/

>  <smiles>  (1391) 
CC(O[C@@H]1CCC)=CC(C1=C2O)=CC3=C2C(C=CC3=O)=O

$$$$
thalnumycin A
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -7.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21  2  1  0
 11  5  1  0
 21 15  1  0
M  END
>  <Name>  (1392) 
thalnumycin A

>  <URL>  (1392) 
https://mibig.secondarymetabolites.org/repository/BGC0000195/

>  <smiles>  (1392) 
OC1=C(C(C2CC)=O)C(CC2(O)C)=CC3=CC=CC(O)=C31

$$$$
thalnumycin B
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -7.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  4  8  2  0
  3  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22  2  1  0
 11  5  1  0
 22 15  1  0
M  END
>  <Name>  (1393) 
thalnumycin B

>  <URL>  (1393) 
https://mibig.secondarymetabolites.org/repository/BGC0000195/

>  <smiles>  (1393) 
OC1=C(C(C2CC)=O)C(CC2(O)C)=CC3=C(O)C=CC(O)=C31

$$$$
K1115A
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  4 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  2  0
 23  2  1  0
 12  3  1  0
 23 17  1  0
M  END
>  <Name>  (1394) 
K1115A

>  <URL>  (1394) 
https://mibig.secondarymetabolites.org/repository/BGC0000195/

>  <smiles>  (1394) 
O=C1C2=C(C=C(O)C(C(O)=O)=C2CCC)C(C3=CC=CC(O)=C31)=O

$$$$
1,6-dihydro-8-propylanthraquinone
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 13 21  2  0
 20  2  1  0
  9  3  1  0
 20 14  1  0
M  END
>  <Name>  (1395) 
1,6-dihydro-8-propylanthraquinone

>  <URL>  (1395) 
https://mibig.secondarymetabolites.org/repository/BGC0000195/

>  <smiles>  (1395) 
O=C1C2=C(C=C(O)C=C2CCC)C(C3=CC=CC(O)=C31)=O

$$$$
Tenellin
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1396) 
Tenellin

>  <URL>  (1396) 
https://mibig.secondarymetabolites.org/repository/BGC0001049/

>  <smiles>  (1396) 


$$$$
Thailanstatin A
     RDKit          2D

 38 40  0  0  0  0  0  0  0  0999 V2000
  -11.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830    7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    7.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    5.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830    9.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330   11.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330   13.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330   13.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   15.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   12.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   13.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 18 20  1  6
 20 21  1  0
 21 22  2  0
 21 23  1  0
 16 24  1  0
 24 25  1  0
 15 26  1  6
  5 27  1  1
  4 28  1  1
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
  7  2  1  0
 19 14  1  0
 25 16  1  0
M  END
>  <Name>  (1397) 
Thailanstatin A

>  <URL>  (1397) 
https://mibig.secondarymetabolites.org/repository/BGC0001114/

>  <smiles>  (1397) 
C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@H](O2)CC(=O)O)CO3)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C

$$$$
FR901464
     RDKit          2D

 36 38  0  0  0  0  0  0  0  0999 V2000
  -11.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830    7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    7.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935    4.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765    3.8611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830    9.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330   11.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330   13.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330   13.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   15.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   12.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   13.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 18 20  1  1
 18 21  1  0
 16 22  1  0
 22 23  1  0
 15 24  1  6
  5 25  1  1
  4 26  1  1
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
  7  2  1  0
 19 14  1  0
 23 16  1  0
M  END
>  <Name>  (1398) 
FR901464

>  <URL>  (1398) 
https://mibig.secondarymetabolites.org/repository/BGC0000995/

>  <smiles>  (1398) 
C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@@](O2)(C)O)CO3)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C

$$$$
cylindrospermopsin
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3313   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6304    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328    2.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624    3.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    2.7053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056    5.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647    5.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    4.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4485    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620    4.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6053    6.9091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3918    7.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5486    9.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    7.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192    5.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9294   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2284   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784    0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9784   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5275    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
  7 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 14 23  1  6
  3 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  2  0
 25 28  1  0
 12  2  1  0
 13  5  1  0
 13  9  1  0
 22 15  1  0
M  END
>  <Name>  (1399) 
cylindrospermopsin

>  <URL>  (1399) 
https://mibig.secondarymetabolites.org/repository/BGC0000978/

>  <smiles>  (1399) 
C[C@H]1[C@H](C[C@@H]2C[C@@H](NC3=NC[C@H]1N23)[C@@H](C4=CC(=O)NC(=O)N4)O)OS(=O)(=O)O

$$$$
aureothin
     RDKit          2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4775   -7.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3207   -8.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496   -9.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -8.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335   -8.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902  -10.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767  -11.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064  -10.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1606  -11.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174  -12.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3741  -10.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -6.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
 12  3  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 17 28  1  0
 15 29  1  0
  7  2  1  0
 29 12  1  0
 24 19  1  0
M  CHG  2  25   1  27  -1
M  END
>  <Name>  (1400) 
aureothin

>  <URL>  (1400) 
https://mibig.secondarymetabolites.org/repository/BGC0000024/

>  <smiles>  (1400) 
CC1=C(OC(=C(C1=O)C)OC)[C@H]2CC/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/O2

$$$$
paromomycin
     RDKit          2D

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418   -1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9240   -3.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1375   -2.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -5.1648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3113   -6.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1546   -7.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681   -8.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7384   -7.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8952   -6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6817   -5.4364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2655   -5.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4223   -4.2162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9519   -8.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2113   -9.9118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842   -8.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -3.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247   -2.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  5  8  1  6
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  6
 15 16  1  0
 12 17  1  1
 11 18  1  6
 10 19  1  1
  4 20  1  1
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  1
 26 27  1  0
 23 28  1  6
 29 28  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  6
 35 36  1  0
 32 37  1  6
 31 38  1  1
 30 39  1  6
 22 40  1  6
  3 41  1  6
  2 42  1  1
  6  1  1  0
 14  9  1  0
 25 21  1  0
 34 29  1  0
M  END
>  <Name>  (1401) 
paromomycin

>  <URL>  (1401) 
https://mibig.secondarymetabolites.org/repository/BGC0000712/

>  <smiles>  (1401) 
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N

$$$$
bryostatin
     RDKit          2D

 57 60  0  0  0  0  0  0  0  0999 V2000
   -9.3758  -15.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6258  -14.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258  -14.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758  -15.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758  -12.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758  -12.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258  -11.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758  -10.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8758  -10.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097   -9.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -9.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8629   -8.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952   -8.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391   -6.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382   -7.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8767   -5.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552   -4.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209   -0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9649   -2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5080   -2.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5117   -3.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9789   -2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9826   -4.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5191   -5.4992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4499   -3.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4535   -4.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0482   -4.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5810   -5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5025   -3.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927   -6.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758   -7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1258   -9.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2748   -8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2748   -9.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2101   -8.6591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8215   -8.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2580    1.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470   -3.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286   -5.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -2.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528  -10.2572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 35 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 45 49  1  0
 45 50  1  0
 30 51  1  0
 30 52  1  0
 28 53  1  0
 17 54  1  0
 54 55  1  0
 54 56  1  0
 12 57  1  0
 46  8  1  0
 49 10  1  0
 29 19  1  0
 43 33  1  0
M  END
>  <Name>  (1402) 
bryostatin

>  <URL>  (1402) 
https://mibig.secondarymetabolites.org/repository/BGC0000205/

>  <smiles>  (1402) 
CCC(C)C(=O)OC1CC2CC(CC(=O)OC(CC3C/C(=C\C(=O)OC)/CC(O3)(C(/C=C/C4C/C(=C/C(=O)OC)/CC(O4)CC(C1(C)C)(O2)O)(C)C)O)C(C)O)O

$$$$
albaflavenone
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   -0.3262   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397   -2.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -2.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221   -0.7212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8192    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    3.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    3.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  1  0
 12 11  1  1
 12 13  1  0
  8 14  1  0
  8 15  1  0
  7 16  1  0
 12  2  1  0
 12  6  1  0
 13  9  1  0
M  END
>  <Name>  (1403) 
albaflavenone

>  <URL>  (1403) 
https://mibig.secondarymetabolites.org/repository/BGC0000660/

>  <smiles>  (1403) 
C[C@H]1CC(=O)C2=C(C([C@H]3CC[C@@]12C3)(C)C)C

$$$$
Sorangicin A
     RDKit          2D

 58 62  0  0  0  0  0  0  0  0999 V2000
   -9.8622    3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1215    2.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1911    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0271    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5953   -0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8724   -2.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8470   -3.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5203   -5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9056   -6.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0280   -7.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9235   -8.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2114  -10.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7061  -10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3545  -11.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9923  -12.9627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8599  -11.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2221  -10.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7358  -10.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864  -11.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2392  -10.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -9.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583   -9.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -8.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -7.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3756   -5.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708    3.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0285    4.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5313    5.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867    4.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9859    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4645    4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9870  -11.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6373   -9.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5981   -1.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1379   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4475    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0911   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1718    1.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  6
 14 16  1  0
 17 16  1  1
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 28 27  1  1
 28 29  1  0
 29 30  1  0
 30 31  1  6
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 30 43  1  0
 43 44  1  0
 44 45  2  0
 43 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  2  0
 50 51  1  0
 20 52  1  6
 17 53  1  0
  7 54  1  1
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 51  1  2  0
  4 58  1  6
  5 57  1  1
 53 11  1  0
 45 28  1  0
M  END
>  <Name>  (1404) 
Sorangicin A

>  <URL>  (1404) 
https://mibig.secondarymetabolites.org/repository/BGC0000184/

>  <smiles>  (1404) 
C1C=C[C@@H]2[C@H]3O[C@@H](C=CCC4C(C)[C@@H](O)C[C@H]([C@@H](O)[C@H](C=CCCC=CC[C@@H]5O[C@@H](/C(/C)=C/C(C)CCCCC(=O)O)C(C=C5)OC(=O)C=CC=1)O)O4)C(C)C(C3)O2

$$$$
AF-toxin
     RDKit          2D

 31 31  0  0  0  0  0  0  0  0999 V2000
    7.1641   -5.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -4.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902   -2.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488   -1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -2.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -3.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.8886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -2.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -5.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -6.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195   -7.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -8.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706  -10.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934  -10.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348  -11.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -0.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7391   -0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7032   -1.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521    1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7293    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9898    0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688    3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2065    1.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    2.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  9 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
  5 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 26 31  1  0
 21 19  1  0
M  END
>  <Name>  (1405) 
AF-toxin

>  <URL>  (1405) 
https://mibig.secondarymetabolites.org/repository/BGC0000003/

>  <smiles>  (1405) 
CCC(C)C(C(=O)OC(/C=C/C=C/C=C/C(=O)O)C1(CO1)C)OC(=O)C(C(C)(C)O)O

$$$$
1-heptadecene
     RDKit          2D

 17 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
M  END
>  <Name>  (1406) 
1-heptadecene

>  <URL>  (1406) 
https://mibig.secondarymetabolites.org/repository/BGC0001163/

>  <smiles>  (1406) 
CCCCCCCCCCCCCCCC=C

$$$$
BE-54017
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
    2.3387   -6.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -8.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142  -10.8570    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2079   -5.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -3.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9542   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -1.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4496   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0525   -6.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -3.1891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 22 29  1  6
 21 30  1  6
 13 31  1  0
 31 32  1  0
 11  2  1  0
  8  3  1  0
 22 10  1  0
 20 12  1  0
 19 14  1  0
 26 21  1  0
M  END
>  <Name>  (1407) 
BE-54017

>  <URL>  (1407) 
https://mibig.secondarymetabolites.org/repository/BGC0001333/

>  <smiles>  (1407) 
CN1C2=C(C=C(C=C2)Cl)C3=C1C4=C(C5=CC=CC=C5N4[C@]6([C@@]3(C(=O)N(C6=O)C)O)O)OC

$$$$
Scytonemin
     RDKit          2D

 42 49  0  0  0  0  0  0  0  0999 V2000
    6.3853   -5.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935   -5.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -7.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916   -7.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9099   -6.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -6.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -6.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -4.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2807   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4942   -4.0255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0307   -5.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7807   -6.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0307   -8.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -8.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7807   -6.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5307   -5.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8172   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988   -0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1906   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0723    0.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5641    0.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1742   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6660   -1.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2925   -2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8007   -2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5200   -4.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0118   -4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 30 39  1  0
 39 40  2  0
  5 41  1  0
 41 42  2  0
 42  2  1  0
  7 12  1  0
 19 11  1  0
 19 14  1  0
 39 20  1  0
 29 21  1  0
 29 24  1  0
 38 32  1  0
M  END
>  <Name>  (1408) 
Scytonemin

>  <URL>  (1408) 
https://mibig.secondarymetabolites.org/repository/BGC0000824/

>  <smiles>  (1408) 
Oc1ccc(\C=C/2\C(=O)C(=C3C2=Nc4ccccc34)C5=C6C(Nc7ccccc67)\C(=C/c8ccc(O)cc8)\C5=O)cc1


$$$$
eicoseicosapentaenoic acid
     RDKit          2D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
M  END
>  <Name>  (1409) 
eicoseicosapentaenoic acid

>  <URL>  (1409) 
https://mibig.secondarymetabolites.org/repository/BGC0000865/

>  <smiles>  (1409) 
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O

$$$$
xiamycin A
     RDKit          2D

 27 31  0  0  0  0  0  0  0  0999 V2000
    3.9542   -3.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3245   -4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6948   -5.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516   -6.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -7.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -6.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542   -7.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993   -8.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171   -8.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3542  -10.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1986   -8.3469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   -7.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
  6 23  1  6
  6 24  1  0
 24 25  2  0
 24 26  1  0
  5 27  1  6
  7  2  1  0
 11  2  1  0
 22 10  1  0
 21 13  1  0
 19 14  1  0
M  END
>  <Name>  (1410) 
xiamycin A

>  <URL>  (1410) 
https://mibig.secondarymetabolites.org/repository/BGC0000665/

>  <smiles>  (1410) 
C[C@]12CC[C@@H]([C@@]([C@@H]1CCC3=C2C=C4C5=CC=CC=C5NC4=C3)(C)C(=O)O)O

$$$$
bikaverin
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  0
 13 26  1  0
  4 27  1  0
 27 28  1  0
  7  2  1  0
 12  6  1  0
 16 10  1  0
 22 14  1  0
M  END
>  <Name>  (1411) 
bikaverin

>  <URL>  (1411) 
https://mibig.secondarymetabolites.org/repository/BGC0001158/

>  <smiles>  (1411) 
CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C4C(=C3O)C(=O)C=C(C4=O)OC)O)OC

$$$$
WLIP
     RDKit          2D

 79 79  0  0  0  0  0  0  0  0999 V2000
    6.7700    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958   -1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2887   -3.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638   -4.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -2.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -6.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056   -6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.2164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124   -6.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9287   -7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586   -8.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817  -10.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116  -11.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4348  -12.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9280  -12.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5511  -14.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7981  -11.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184  -11.3308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484  -12.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0449  -12.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149  -13.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918  -14.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082  -13.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782  -14.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714  -14.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6415  -15.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347  -15.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0048  -16.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4980  -16.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715  -13.9171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1749  -10.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4219   -7.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0450   -9.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5382   -9.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1614  -10.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4083   -8.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2169   -5.3048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4530   -4.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -2.8492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958   -1.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -6.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -5.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    1.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    3.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285    2.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    4.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    6.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    7.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    8.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    6.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    4.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    5.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9428    6.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    1.4847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0200   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6953    3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635    6.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    5.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  1
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 11 13  1  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 28 39  2  0
 21 40  2  0
 19 41  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 18 46  2  0
 16 47  1  0
 47 48  1  1
 47 49  1  0
 49 50  1  0
 50 51  2  0
 15 52  2  0
  9 53  2  0
  2 54  1  0
 54 55  1  0
 55 56  1  1
 56 57  1  0
 55 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  6
 61 62  1  0
 62 63  1  0
 62 64  1  0
 60 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  1
 68 69  1  0
 67 70  1  0
 70 71  1  0
 72 71  1  6
 72 73  1  0
 73 74  1  0
 74 75  1  0
 73 76  1  6
 70 77  2  0
 65 78  2  0
 58 79  2  0
 72 50  1  0
M  END
>  <Name>  (1412) 
WLIP

>  <URL>  (1412) 
https://mibig.secondarymetabolites.org/repository/BGC0000462/

>  <smiles>  (1412) 
O=C([C@@H](CC(C)C)NC([C@@H](C(C)C)NC([C@H](NC([C@H](NC([C@H](CC(C)C)NC(C[C@H](O)CCCCCCC)=O)=O)CCC(O)=O)=O)[C@](C)([H])OC1=O)=O)=O)N[C@H](CO)C(N[C@@H](CC(C)C)C(N[C@H](CO)C(N[C@H]1[C@H](CC)C)=O)=O)=O

$$$$
marinophenazine A
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 17 21  1  0
  2 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
 11  6  1  0
 18 13  1  0
 19 10  1  0
M  CHG  2  19   1  20  -1
M  END
>  <Name>  (1413) 
marinophenazine A

>  <URL>  (1413) 
https://mibig.secondarymetabolites.org/repository/BGC0001221/

>  <smiles>  (1413) 
C/C(=C\\COc1cccc2c1nc1cccc(c1[n+]2[O-])O)/CCC=C(C)C

$$$$
marinophenazine B
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 11  6  1  0
 18 13  1  0
 19 10  1  0
M  END
>  <Name>  (1414) 
marinophenazine B

>  <URL>  (1414) 
https://mibig.secondarymetabolites.org/repository/BGC0001221/

>  <smiles>  (1414) 
C/C(=C\\COc1cccc2c1nc1cccc(c1n2)O)/CCC=C(C)C

$$$$
Chondrochloren
     RDKit          2D

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  1  1  6
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
  3 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  6
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  1
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 19 35  1  0
 35 36  1  0
 16  9  1  0
M  END
>  <Name>  (1415) 
Chondrochloren

>  <URL>  (1415) 
https://mibig.secondarymetabolites.org/repository/BGC0000970/

>  <smiles>  (1415) 
O(C)[C@@H](C(=O)N/C=C\C1C=CC(O)=C(Cl)C=1)[C@H](O)[C@@H](/C=C(\C)/C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCCC)OC

$$$$
PR toxin
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   -4.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0801    4.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0906    1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2397    3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5001    4.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 15 17  1  6
 15 18  1  0
 18 19  2  0
  3 20  1  6
 20 21  1  0
 21 22  2  0
 21 23  1  0
 13  2  1  0
  4  6  1  6
 13  7  1  0
 16 11  1  0
M  END
>  <Name>  (1416) 
PR toxin

>  <URL>  (1416) 
https://mibig.secondarymetabolites.org/repository/BGC0000667/

>  <smiles>  (1416) 
C[C@H]1[C@H]([C@@H]2[C@@H](O2)C3=CC(=O)[C@@]4(CC13C)[C@@](O4)(C)C=O)OC(=O)C

$$$$
elaiophylin
     RDKit          2D

 72 76  0  0  0  0  0  0  0  0999 V2000
   12.4575   -5.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269   -6.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210   -5.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2457   -3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1398   -2.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7092   -3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845   -4.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4905   -5.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658   -7.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2106   -3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5134   -1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276   -1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    0.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376   -2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1276    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318   -0.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5134    1.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092    3.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1398    2.7422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2457    3.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9210    5.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4905    5.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845    4.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1658    7.1355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7352    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4106    9.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    9.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741    8.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1987    7.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6293    6.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928    6.0109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435    8.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   10.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0269    6.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7023    7.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6763    3.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106    3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7034    0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1333    3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1333   -3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6763   -3.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0009   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8950   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2197    0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6502    1.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7562    0.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1867    0.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749    2.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1137    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  6 10  1  6
  6 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  1
 24 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  6
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  1
 48 52  1  1
 47 53  1  1
 41 54  1  1
 54 55  1  0
 40 56  1  6
 38 57  1  1
 37 58  1  6
 34 59  1  6
 23 60  1  1
 14 61  1  6
 11 62  1  6
  4 63  1  1
 64 63  1  6
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 68 70  1  1
 67 71  1  1
 66 72  1  1
  8  3  1  0
 32 15  1  0
 43 38  1  0
 50 45  1  0
 69 64  1  0
M  END
>  <Name>  (1417) 
elaiophylin

>  <URL>  (1417) 
https://mibig.secondarymetabolites.org/repository/BGC0000053/

>  <smiles>  (1417) 
CC[C@H]1[C@@H](C[C@](O[C@@H]1C)(O)[C@H]([C@H](O)[C@@H]([C@H]2OC(=O)/C=C/C=C/[C@@H]([C@H](OC(=O)/C=C/C=C/[C@@H]2C)[C@H]([C@@H](O)[C@@H]([C@@]3(O[C@@H]([C@H]([C@@H](C3)O[C@@H]4O[C@H]([C@H]([C@H](C4)O)O)C)CC)C)O)C)C)C)C)C)O[C@@H]5O[C@H]([C@H]([C@H](C5)O)O)C

$$$$
macrophorin A
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510    4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481    5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471    6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9462    5.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490    7.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 17 24  1  0
  6 25  1  0
  2 26  1  0
  7  2  1  0
 12  6  1  0
 16 14  1  0
 20 14  1  0
M  END
>  <Name>  (1418) 
macrophorin A

>  <URL>  (1418) 
https://mibig.secondarymetabolites.org/repository/BGC0001450/

>  <smiles>  (1418) 
CC1(CCCC2(C1CCC(=C)C2CC34C(O3)C(C(=CC4=O)CO)O)C)C

$$$$
4'-oxomacrophorin A
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471   -6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9462   -5.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -7.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  6
 16 15  1  1
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 23 24  1  0
 24 25  2  0
 19 26  2  0
 14  2  1  0
 12  5  1  0
 24 16  1  0
 18 16  1  0
M  END
>  <Name>  (1419) 
4'-oxomacrophorin A

>  <URL>  (1419) 
https://mibig.secondarymetabolites.org/repository/BGC0001450/

>  <smiles>  (1419) 
C=C1CC[C@@]2([H])C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]34[C@H](O4)C(C(CO)=CC3=O)=O

$$$$
4'-oxomacrophorin D
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1420) 
4'-oxomacrophorin D

>  <URL>  (1420) 
https://mibig.secondarymetabolites.org/repository/BGC0001450/

>  <smiles>  (1420) 


$$$$
4'-oxomacrophorin E
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4510   -4.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6471   -6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9462   -5.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2452   -6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5442   -5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8433   -6.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1423   -5.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8433   -7.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2452   -7.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3481   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -1.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0490   -7.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  6
 16 15  1  1
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  2  0
 20 29  2  0
 29 30  1  0
 30 31  2  0
 19 32  2  0
 14  2  1  0
 12  5  1  0
 30 16  1  0
 18 16  1  0
M  END
>  <Name>  (1421) 
4'-oxomacrophorin E

>  <URL>  (1421) 
https://mibig.secondarymetabolites.org/repository/BGC0001450/

>  <smiles>  (1421) 
C=C1CC[C@@]2([H])C(C)(C)CCC[C@]2(C)[C@H]1C[C@@]34[C@H](O4)C(C(COC(CC(O)=O)=O)=CC3=O)=O

$$$$
anthramycin
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.5545    8.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    6.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    4.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    3.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696    5.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    6.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214    2.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    1.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186    3.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718    0.8070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -5.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -6.2961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    5.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
  3 23  1  0
  7  2  1  0
 16  4  1  0
 14 10  1  0
M  END
>  <Name>  (1422) 
anthramycin

>  <URL>  (1422) 
https://mibig.secondarymetabolites.org/repository/BGC0000303/

>  <smiles>  (1422) 
CC1=C(C2=C(C=C1)C(=O)N3C=C(CC3C(N2)O)/C=C/C(=O)N)O

$$$$
GE2270A
     RDKit          2D

 87 97  0  0  0  0  0  0  0  0999 V2000
    8.8799    9.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2498    8.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2912    7.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    7.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7122    8.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    6.9616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197    6.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    6.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466    4.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0312    0.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 82 83  1  0
 83 84  2  0
 84 85  1  0
 85 86  2  0
 80 87  1  0
 71  2  1  0
 86 81  1  0
 70  3  1  0
 16 12  1  0
 61 57  1  0
 21 17  1  0
 27 22  1  0
 32 28  1  0
 37 33  1  0
 44 40  1  0
 52 48  1  0
M  END
>  <Name>  (1423) 
GE2270A

>  <URL>  (1423) 
https://mibig.secondarymetabolites.org/repository/BGC0000604/

>  <smiles>  (1423) 
CC1=C2C(=O)NCC(=O)NC(C3=NC(=CS3)C4=NC(=CS4)C5=C(C=CC(=N5)C6=NC(=CS6)C7=NC(CO7)C(=O)N8CCCC8C(=O)N)C9=NC(=CS9)C(=O)NC(C3=NC(=C(S3)COC)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C)C)C(C1=CC=CC=C1)O

$$$$
nonactin
     RDKit          2D

 52 56  0  0  0  0  0  0  0  0999 V2000
    2.9184    4.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    4.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -3.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0293   -2.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5267   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125   -2.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4297   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6433   -2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8568   -2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8451   -0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7239   -1.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7504    0.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4051    2.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8123    1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7838    3.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8721    5.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6666    6.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1751    8.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0568    9.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1751   10.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4203   10.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4167    9.3664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2243   11.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8747   12.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3938   13.4549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4233   12.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9259   12.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4400   12.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228   11.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093   12.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958   11.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   10.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   11.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    8.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9525    7.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    8.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    6.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5768    9.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8670   14.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0080   12.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3709    5.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0294    0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5856   -4.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -2.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  7  6  1  1
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  1  0
 18 17  1  6
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 26 25  1  1
 26 27  1  0
 27 28  1  0
 29 28  1  1
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 37 36  1  6
 37 38  1  0
 38 39  1  0
 40 39  1  6
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 42 46  1  1
 35 47  1  1
 31 48  1  6
 24 49  1  6
 20 50  1  1
 13 51  1  1
  9 52  1  6
 45  2  1  0
  8  4  1  0
 19 15  1  0
 30 26  1  0
 41 37  1  0
M  END
>  <Name>  (1424) 
nonactin

>  <URL>  (1424) 
https://mibig.secondarymetabolites.org/repository/BGC0000252/

>  <smiles>  (1424) 
C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C

$$$$
glidobactin
     RDKit          2D

 37 37  0  0  0  0  0  0  0  0999 V2000
   20.8978    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1478    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6478    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8978    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3978    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6478    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1478    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3978    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8978    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1478    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6478   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6478   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6478   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  1
 16 18  1  0
 15 19  1  0
 19 20  2  0
 19 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 32 36  1  6
 24 37  1  1
 34 22  1  0
M  END
>  <Name>  (1425) 
glidobactin

>  <URL>  (1425) 
https://mibig.secondarymetabolites.org/repository/BGC0000997/

>  <smiles>  (1425) 
CCCCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]1C[C@H](CCNC(=O)/C=C\[C@@H](NC1=O)C)O

$$$$
Marneral
     RDKit          2D

 31 31  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    2.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    1.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    3.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8296    3.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0900    5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996    5.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6486    4.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0582    5.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    4.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9468    2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6168    4.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7658    3.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1754    4.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3244    3.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7340    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0640    1.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 25 26  1  0
 25 27  1  0
  9 28  1  1
 28 29  1  0
 29 30  1  0
 30 31  2  0
 10  2  1  0
M  END
>  <Name>  (1426) 
Marneral

>  <URL>  (1426) 
https://mibig.secondarymetabolites.org/repository/BGC0000669/

>  <smiles>  (1426) 
C[C@@H]1CCC(=C(C)C)[C@H]([C@]1(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCC=O

$$$$
Streptolydigin
     RDKit          2D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -1.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    7.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    8.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    9.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   11.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   12.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   12.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   13.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4569   15.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716   16.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   15.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   13.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5625   12.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2410   15.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977   17.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4545   15.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   13.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8248   15.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383   14.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   17.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   18.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   19.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012   20.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   19.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   18.2163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826   20.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9444   22.0815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   15.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  1
  4  5  2  0
  6  5  1  1
  6  7  1  0
  7  8  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 26 27  2  0
 25 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 34 24  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  1
 37 41  1  1
 23 42  1  0
  9 43  1  6
 12  2  1  0
 10  3  1  0
  8  6  1  0
 26 22  1  0
 39 34  1  0
M  END
>  <Name>  (1427) 
Streptolydigin

>  <URL>  (1427) 
https://mibig.secondarymetabolites.org/repository/BGC0001046/

>  <smiles>  (1427) 
C[C@H]1[C@@H]2C=C[C@]3(CO3)[C@@](O2)(O[C@H]1[C@H](C)/C=C(\\C)/C=C/C(=O)C4=C(N([C@H](C4=O)[C@H](C)C(=O)NC)[C@@H]5CC[C@@H]([C@@H](O5)C)O)O)C

$$$$
VEPE
     RDKit          2D

 44 43  0  0  0  0  0  0  0  0999 V2000
  -11.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -3.8971    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -2.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500  -22.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000  -20.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -5.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 11 26  2  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
  5 44  2  0
M  CHG  1   6  -1
M  END
>  <Name>  (1428) 
VEPE

>  <URL>  (1428) 
https://mibig.secondarymetabolites.org/repository/BGC0000871/

>  <smiles>  (1428) 
NCCOP([O-])(OCC(OC(CCCCCCCCCCCC(C)C)=O)CO/C=C\\CCCCCCCCCCC(C)C)=O

$$$$
AEPE
     RDKit          2D

 44 43  0  0  0  0  0  0  0  0999 V2000
   16.8875   11.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   12.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   13.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   15.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   15.7500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5394   14.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   15.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   15.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   14.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   13.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   11.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   13.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   18.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   18.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   20.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   22.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   23.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   25.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   27.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   27.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   29.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   30.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   31.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   32.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   33.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   34.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   34.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0394   17.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 11 26  2  0
  9 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
  5 44  2  0
M  CHG  1   6  -1
M  END
>  <Name>  (1429) 
AEPE

>  <URL>  (1429) 
https://mibig.secondarymetabolites.org/repository/BGC0000871/

>  <smiles>  (1429) 
NCCOP([O-])(OCC(OC(CCCCCCCCCCCC(C)C)=O)COCCCCCCCCCCCCC(C)C)=O

$$$$
TG-1
     RDKit          2D

 53 52  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8971    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1962    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   11.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   12.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   13.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   14.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   15.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   18.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7942   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   22.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5981   30.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   31.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   32.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   33.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   34.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   34.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   21.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   18.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   20.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   22.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   23.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   25.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   27.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   27.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   29.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   30.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   31.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   32.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   33.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   34.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   36.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   33.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   13.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 20 35  2  0
 18 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 15 53  2  0
M  END
>  <Name>  (1430) 
TG-1

>  <URL>  (1430) 
https://mibig.secondarymetabolites.org/repository/BGC0000871/

>  <smiles>  (1430) 
CC(C)CCCCCCCCCCCC(OCC(OC(CCCCCCCCCCCC(C)C)=O)COCCCCCCCCCCCCC(C)C)=O

$$$$
hypothemycin
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -7.5269   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541   -2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -3.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566   -3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0889   -3.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    3.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    3.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    4.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8012    5.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    4.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3541    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4971    0.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0049   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0284    1.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0248    6.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8521    7.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190    4.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6058    4.3881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 18 23  1  0
 16 24  1  0
 24 25  1  0
 13 26  1  6
 12 27  1  0
 22  2  1  0
 10  8  1  0
 19 14  1  0
M  END
>  <Name>  (1431) 
hypothemycin

>  <URL>  (1431) 
https://mibig.secondarymetabolites.org/repository/BGC0000077/

>  <smiles>  (1431) 
CC1C/C=C\C(=O)C2C(O2)CC([C@H](C3=CC(=CC(=C3C(=O)O1)O)OC)O)O

$$$$
aflatrem
     RDKit          2D

 37 43  0  0  0  0  0  0  0  0999 V2000
    3.5249  -12.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131  -11.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635  -12.8281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635  -10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -9.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446   -5.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -8.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048  -10.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 16 22  1  0
 15 23  1  0
 14 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
 34 35  2  0
  8 36  1  0
  2 37  1  0
 21  2  1  0
 20  3  1  0
 19  7  1  0
 16  8  1  0
 15 11  1  0
 30 13  1  0
 30 25  1  0
M  END
>  <Name>  (1432) 
aflatrem

>  <URL>  (1432) 
https://mibig.secondarymetabolites.org/repository/BGC0000629/

>  <smiles>  (1432) 
CC1(C2C(=O)C=C3C4(CCC5CC6=C(C5(C4(CCC3(O2)O1)C)C)NC7=CC=CC(=C67)C(C)(C)C=C)O)C

$$$$
ectoine
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  8 10  1  0
  7  2  1  0
M  END
>  <Name>  (1433) 
ectoine

>  <URL>  (1433) 
https://mibig.secondarymetabolites.org/repository/BGC0000853/

>  <smiles>  (1433) 
CC1=NCC[C@H](N1)C(=O)O

$$$$
teleocidin B
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -4.0351    6.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875    4.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    4.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    6.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    4.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    2.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7009   -3.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991   -4.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807   -5.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2610   -2.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9074   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5340    0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    3.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  2  0
 21 28  1  1
 21 29  1  0
 29 30  1  0
 29 31  1  0
  8 32  1  6
 32 33  1  0
 19  4  1  0
 18 10  1  0
 18 13  1  0
 24 14  1  0
M  END
>  <Name>  (1434) 
teleocidin B

>  <URL>  (1434) 
https://mibig.secondarymetabolites.org/repository/BGC0001085/

>  <smiles>  (1434) 
CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C4C(=CC(=C23)N1C)[C@@](CC[C@]4(C)C=C)(C)C(C)C)CO

$$$$
pyochelin
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.8215   -6.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -7.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -8.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -8.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625   -7.4676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -6.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -4.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -2.7549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -3.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -9.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205  -11.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 10 18  1  0
  3 19  1  1
 19 20  2  0
 19 21  1  0
  6  2  1  0
 18  7  1  0
 11 16  1  0
M  END
>  <Name>  (1435) 
pyochelin

>  <URL>  (1435) 
https://mibig.secondarymetabolites.org/repository/BGC0000412/

>  <smiles>  (1435) 
CN1[C@@H](CSC1[C@H]2CS/C(=C/3\C=CC=CC3=O)/N2)C(=O)O

$$$$
syringolin A
     RDKit          2D

 35 35  0  0  0  0  0  0  0  0999 V2000
   -5.1478   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   13.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
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  6  7  1  0
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  9 10  1  0
 10 11  1  0
 11 12  1  0
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 33 35  1  0
 17  4  1  0
M  END
>  <Name>  (1436) 
syringolin A

>  <URL>  (1436) 
https://mibig.secondarymetabolites.org/repository/BGC0000436/

>  <smiles>  (1436) 
CC(C)C1/C=C/C(=O)NCC/C=C\C(C(=O)N1)NC(=O)C(C(C)C)NC(=O)NC(C(C)C)C(=O)O

$$$$
epothilone
     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
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  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  6
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
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 17 18  2  0
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 31 32  2  0
 31 33  1  0
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 20  2  1  0
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 32 28  1  0
M  END
>  <Name>  (1437) 
epothilone

>  <URL>  (1437) 
https://mibig.secondarymetabolites.org/repository/BGC0000990/

>  <smiles>  (1437) 
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C

$$$$
E-492
     RDKit          2D

 28 28  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
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 26 28  1  0
 25 18  1  0
M  END
>  <Name>  (1438) 
E-492

>  <URL>  (1438) 
https://mibig.secondarymetabolites.org/repository/BGC0000049/

>  <smiles>  (1438) 
C\C=C(/C)C(O)C(C)\C=C\C=C\CCC(O)CC1=C(C)C(=O)C(O)(O1)C(C)O

$$$$
E-975
     RDKit          2D

 29 29  0  0  0  0  0  0  0  0999 V2000
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 27 29  1  0
 26 19  1  0
M  END
>  <Name>  (1439) 
E-975

>  <URL>  (1439) 
https://mibig.secondarymetabolites.org/repository/BGC0000049/

>  <smiles>  (1439) 
CC\C=C(/C)C(O)C(C)\C=C\C=C\CCC(O)CC1=C(C)C(=O)C(O)(O1)C(C)O

$$$$
griseofulvin
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
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 23 24  1  0
  8  2  1  0
  8 13  1  1
 17 11  1  0
M  END
>  <Name>  (1440) 
griseofulvin

>  <URL>  (1440) 
https://mibig.secondarymetabolites.org/repository/BGC0000070/

>  <smiles>  (1440) 
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC

$$$$
dechlorogriseofulvin
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    3.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    5.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    5.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 12 20  1  0
 20 21  1  0
  7 22  1  0
 22 23  1  0
  8  2  1  0
  8 17  1  1
 16 11  1  0
M  END
>  <Name>  (1441) 
dechlorogriseofulvin

>  <URL>  (1441) 
https://mibig.secondarymetabolites.org/repository/BGC0000070/

>  <smiles>  (1441) 
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(C=C(C=C3O2)OC)OC)OC

$$$$
norlichexanthone
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 13 17  1  0
 11 18  1  0
  4 19  1  0
  7  2  1  0
 16  6  1  0
 15 10  1  0
M  END
>  <Name>  (1442) 
norlichexanthone

>  <URL>  (1442) 
https://mibig.secondarymetabolites.org/repository/BGC0000070/

>  <smiles>  (1442) 
CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O

$$$$
dehydrogriseofulvin
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    3.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    5.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    5.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    2.9231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 15 20  1  0
 20 21  1  0
 14 22  1  0
  7 23  1  0
 23 24  1  0
  8  2  1  0
  8 13  1  1
 17 11  1  0
M  END
>  <Name>  (1443) 
dehydrogriseofulvin

>  <URL>  (1443) 
https://mibig.secondarymetabolites.org/repository/BGC0000070/

>  <smiles>  (1443) 
CC1=CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC

$$$$
4-desmethylgriseofulvin
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    3.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2418    1.4558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    3.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8527    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    5.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    5.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4508    5.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517    2.9231    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 15 19  1  0
 19 20  1  0
 14 21  1  0
  7 22  1  0
 22 23  1  0
  8  2  1  0
  8 13  1  1
 17 11  1  0
M  END
>  <Name>  (1444) 
4-desmethylgriseofulvin

>  <URL>  (1444) 
https://mibig.secondarymetabolites.org/repository/BGC0000070/

>  <smiles>  (1444) 
C[C@@H]1CC(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3O)OC)Cl)OC

$$$$
Griseoxanthone B
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 14 18  1  0
 18 19  1  0
 13 20  1  0
  4 21  1  0
  7  2  1  0
 12  6  1  0
 16 10  1  0
M  END
>  <Name>  (1445) 
Griseoxanthone B

>  <URL>  (1445) 
https://mibig.secondarymetabolites.org/repository/BGC0000070/

>  <smiles>  (1445) 
CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C(C=C3O)OC)C)O

$$$$
lymphostin
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.1328    3.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2121   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 10 15  2  0
  9 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  2  0
 23  2  1  0
  7  5  1  0
 17 16  2  0
M  END
>  <Name>  (1446) 
lymphostin

>  <URL>  (1446) 
https://mibig.secondarymetabolites.org/repository/BGC0001007/

>  <smiles>  (1446) 
NC1=C(N=C2)C(C2=CC(C(/C=C/OC)=O)=N3)=C3C(NC(C)=O)=C1

$$$$
neolymphostinol B
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.1328    3.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
  9 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 17 23  2  0
 23  2  1  0
  7  5  1  0
 16 15  2  0
M  END
>  <Name>  (1447) 
neolymphostinol B

>  <URL>  (1447) 
https://mibig.secondarymetabolites.org/repository/BGC0001007/

>  <smiles>  (1447) 
NC1=C(N=C2)C(C2=CC(C(CCO)=O)=N3)=C3C(NC(CC)=O)=C1

$$$$
lymphostinol
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1328    3.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  2  0
  9 15  1  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  2  0
 22  2  1  0
  7  5  1  0
 16 15  2  0
M  END
>  <Name>  (1448) 
lymphostinol

>  <URL>  (1448) 
https://mibig.secondarymetabolites.org/repository/BGC0001007/

>  <smiles>  (1448) 
NC1=C(N=C2)C(C2=CC(C(CCO)=O)=N3)=C3C(NC(C)=O)=C1

$$$$
neolymphostin b
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.1328    3.1443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -1.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444   -0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6283   -0.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8418    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2121   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2012   -2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.1436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 10 15  2  0
  9 16  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  2  0
 18 24  2  0
 24  2  1  0
  7  5  1  0
 17 16  2  0
M  END
>  <Name>  (1449) 
neolymphostin b

>  <URL>  (1449) 
https://mibig.secondarymetabolites.org/repository/BGC0001007/

>  <smiles>  (1449) 
NC1=C(N=C2)C(C2=CC(C(/C=C/OC)=O)=N3)=C3C(NC(CC)=O)=C1

$$$$
citrinin
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 11 15  1  0
 15 16  2  0
  8 17  1  0
  3 18  1  1
  7  2  1  0
 15  6  1  0
M  END
>  <Name>  (1450) 
citrinin

>  <URL>  (1450) 
https://mibig.secondarymetabolites.org/repository/BGC0000894/

>  <smiles>  (1450) 
C[C@@H]1[C@H](OC=C2C1=C(C(=O)C(=C(O)O)C2=O)C)C

$$$$
terretonin
     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.6291   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -8.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -9.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886  -10.2356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300   -9.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0695  -11.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331   -1.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  1
 22 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 17 30  1  1
 13 31  1  6
 12 32  1  1
  9 33  1  0
  7 34  1  0
  7 35  1  0
  8  2  1  0
 13  2  1  0
 18 12  1  0
 23 17  1  0
M  END
>  <Name>  (1451) 
terretonin

>  <URL>  (1451) 
https://mibig.secondarymetabolites.org/repository/BGC0000682/

>  <smiles>  (1451) 
C[C@]12CCC(=O)C(C1=C(C(=O)[C@@]3([C@@]2(CC(=C)[C@]4([C@H]3C(=O)O[C@@](C4=O)(C)C(=O)OC)C)O)C)O)(C)C

$$$$
fumonisin
     RDKit          2D

 50 49  0  0  0  0  0  0  0  0999 V2000
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0694    0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    0.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 20 24  1  0
 18 25  1  0
 13 26  1  0
  8 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 31 36  1  0
 36 37  2  0
 36 38  1  0
  7 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 43 48  1  0
 48 49  2  0
 48 50  1  0
M  END
>  <Name>  (1452) 
fumonisin

>  <URL>  (1452) 
https://mibig.secondarymetabolites.org/repository/BGC0000062/

>  <smiles>  (1452) 
CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O

$$$$
Lyngbyatoxin
     RDKit          2D

 32 34  0  0  0  0  0  0  0  0999 V2000
   -4.0351    6.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0875    4.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4119    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    4.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969    6.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    4.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9804    3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892    2.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620   -1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6666    0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4231    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1273    2.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -3.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -3.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -4.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7223   -4.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -5.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0575   -5.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036   -6.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045   -4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6563   -5.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048    4.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    3.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 14 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
  8 31  1  6
 31 32  1  0
 19  4  1  0
 18 10  1  0
 18 13  1  0
M  END
>  <Name>  (1453) 
Lyngbyatoxin

>  <URL>  (1453) 
https://mibig.secondarymetabolites.org/repository/BGC0000384/

>  <smiles>  (1453) 
CC(C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C(C=CC(=C23)N1C)[C@](C)(CCC=C(C)C)C=C)CO

$$$$
microbisporicin A2
     RDKit          2D

152161  0  0  0  0  0  0  0  0999 V2000
   -5.3657  -21.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3353  -20.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6470  -20.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1373  -20.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3933   -3.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8643   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9335   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3344  -11.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8869  -14.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593  -15.9848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890  -17.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2737  -12.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2747  -13.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7683  -11.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7379  -10.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3360  -11.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1464  -16.7173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9096  -18.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2657  -21.9101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2610  -22.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6175  -23.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9328  -22.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0250  -23.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3847  -24.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8968  -24.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9884  -25.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5680  -27.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6597  -28.3692    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -12.0560  -27.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9643  -26.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4019  -18.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682  -19.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069  -18.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731  -19.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118  -18.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1219  -19.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832  -18.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170  -19.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782  -18.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894  -20.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107  -17.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944  -20.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4007  -20.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669  -21.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794  -17.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 22 23  1  0
 24 23  1  6
 24 25  1  0
 25 26  1  0
 25 27  1  1
 24 28  1  0
 28 29  1  0
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 31 38  2  0
 30 39  1  0
 39 40  1  0
 40 41  1  0
 42 41  1  1
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 46 47  1  0
 47 48  1  0
 47 49  2  0
 45 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  2  0
 60 65  2  0
 57 66  2  0
 54 67  2  0
 52 68  1  1
 68 69  1  0
 69 70  1  0
 71 70  1  6
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 75 76  1  0
 76 77  1  0
 72 78  2  0
 71 79  1  0
 79 80  1  0
 80 81  2  0
 51 82  2  0
 44 83  2  0
 42 84  1  0
 84 85  1  0
 85 86  1  0
 86 87  1  0
 87 88  1  0
 88 89  1  0
 89 90  1  6
 90 91  1  0
 91 92  2  0
 92 93  1  0
 93 94  2  0
 94 95  1  0
 95 96  2  0
 87 97  2  0
 84 98  2  0
 28 99  2  0
 22100  2  0
 21101  1  0
101102  1  0
102103  2  0
 16104  1  0
104105  1  0
105106  1  0
106107  1  0
107108  1  0
108109  1  0
107110  2  0
106111  1  6
111112  1  0
112113  1  0
104114  2  0
 14115  2  0
 13116  1  0
116117  1  0
117118  1  0
 11119  2  0
 10120  1  1
120121  1  0
121122  1  0
121123  1  0
  8124  2  0
  7125  2  0
  5126  2  0
  4127  1  1
127128  1  0
128129  2  0
129130  1  0
130131  1  0
131132  2  0
132133  1  0
133134  2  0
134135  1  0
134136  1  0
136137  2  0
  2138  1  0
138139  1  1
139140  1  0
140141  1  0
141142  1  0
142143  1  0
143144  1  0
144145  1  0
145146  1  0
145147  1  0
144148  1  1
143149  2  0
141150  2  0
150151  1  0
140152  2  0
 37 32  1  0
 33 63  1  6
 86 77  1  1
 89 80  1  0
 96 91  1  0
109102  1  0
113105  1  0
138118  1  0
132128  1  0
137131  1  0
M  END
>  <Name>  (1454) 
microbisporicin A2

>  <URL>  (1454) 
https://mibig.secondarymetabolites.org/repository/BGC0000529/

>  <smiles>  (1454) 
O=C(N[C@H](C(NC(C(N[C@H](C(N[C@H](C(N[C@H]([C@H](C)SC[C@@H](C(N[C@H]([C@H](O)C)C(N[C@@H](C(N1[C@H]2[C@@H](O)CC1)=O)CSC[C@H](NC([C@H](CC(N)=O)NC([C@H](NC(CNC(CNC(CNC2=O)=O)=O)=O)CSC[C@@H](C(N/C=C\\SC3)=O)NC4=O)=O)=O)C(N[C@@H]3C(N[C@@H]4CC5=CC=CC=C5)=O)=O)=O)=O)NC6=O)C(N7[C@H](C(NC6)=O)CCC7)=O)=O)CSC8)=O)CC(C)C)=O)=C)=O)CC9=CNC%10=C9C=C(Cl)C=C%10)[C@@H]8NC(/C(NC([C@H](C(C)C)N)=O)=C/C)=O

$$$$
bacilysin
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.1651    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    7.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
  8 18  1  1
  2 19  1  0
 16 10  1  0
 15 17  1  1
M  END
>  <Name>  (1455) 
bacilysin

>  <URL>  (1455) 
https://mibig.secondarymetabolites.org/repository/BGC0000888/

>  <smiles>  (1455) 
C[C@@H](C(=O)OC(=O)[C@H](CC1CCC(=O)[C@H]2[C@@H]1O2)N)N

$$$$
Stigmatellin A
     RDKit          2D

 37 38  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000   12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  6
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 18 27  1  0
 27 28  1  0
 15 29  1  1
 29 30  1  0
 10 31  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
  5 36  1  0
 36 37  1  0
 35  3  1  0
 35  8  2  0
M  END
>  <Name>  (1456) 
Stigmatellin A

>  <URL>  (1456) 
https://mibig.secondarymetabolites.org/repository/BGC0000153/

>  <smiles>  (1456) 
O(C)C1=CC(=C(O)C2OC(CC[C@H](C)[C@@H]([C@H](C)[C@@H](/C=C/C=C/C(/C)=C/C)OC)OC)=C(C)C(=O)C1=2)OC

$$$$
lincomycin
     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   11.3556   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1421   -2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7718   -2.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583   -3.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317   -5.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583   -4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682   -6.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  6
 10 11  2  0
 10 12  1  0
 13 12  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  6
 20 21  1  0
 17 22  1  6
 16 23  1  1
 15 24  1  1
 13 25  1  0
 25 26  1  0
 25 27  1  0
  8  4  1  0
 19 14  1  0
M  END
>  <Name>  (1457) 
lincomycin

>  <URL>  (1457) 
https://mibig.secondarymetabolites.org/repository/BGC0000907/

>  <smiles>  (1457) 
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@H](C2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)O

$$$$
depudecin
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.1160   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    6.1471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9821    5.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    6.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2321    6.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    4.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  8  7  1  1
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  1  0
 12 13  2  0
 11 14  1  6
  2 15  1  0
  3  5  1  6
 10  8  1  0
M  END
>  <Name>  (1458) 
depudecin

>  <URL>  (1458) 
https://mibig.secondarymetabolites.org/repository/BGC0000046/

>  <smiles>  (1458) 
C[C@H]([C@H]1C(O1)/C=C/[C@H]2[C@@H](O2)[C@@H](C=C)O)O

$$$$
trichothecene
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -4.9330    5.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511   -0.1138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751   -1.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5589   -1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9330   -1.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1830   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 18 22  1  0
 17 23  1  6
 16 24  1  1
 24 25  1  0
 25 26  2  0
 25 27  1  0
 15 28  1  0
  5 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
  7  2  1  0
 22  4  1  0
 19 15  1  0
 21 19  1  0
M  END
>  <Name>  (1459) 
trichothecene

>  <URL>  (1459) 
https://mibig.secondarymetabolites.org/repository/BGC0000930/

>  <smiles>  (1459) 
CC1=CC2C(C[C@@H]1OC(=O)CC(C)C)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C

$$$$
acetylaranotin
     RDKit          2D

 34 39  0  0  0  0  0  0  0  0999 V2000
    5.4786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777    1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846    1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3846   -1.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -1.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8471   -2.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -2.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3057   -1.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -4.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1829   -4.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -6.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212   -7.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2212   -8.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485   -9.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -9.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -8.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861   -6.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -5.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   -5.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -6.3178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8602   -3.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -3.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -3.8781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -4.1402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -8.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6852   -9.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352  -10.7153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -9.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 22 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 11  5  1  0
 28 10  1  0
 27 12  1  0
 24 15  1  0
 30 15  1  0
 23 17  1  0
M  END
>  <Name>  (1460) 
acetylaranotin

>  <URL>  (1460) 
https://mibig.secondarymetabolites.org/repository/BGC0000292/

>  <smiles>  (1460) 
CC(=O)OC1C=COC=C2C1N3C(=O)C45CC6=COC=CC(C6N4C(=O)C3(C2)SS5)OC(=O)C

$$$$
rifamycin
     RDKit          2D

 50 53  0  0  0  0  0  0  0  0999 V2000
   11.6801    4.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4931    6.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980    7.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512    7.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    7.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0633    9.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    7.5804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    5.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4446    4.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    3.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    5.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114    6.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7760    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -2.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -3.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -3.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422   -3.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4451   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2682    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6640    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6719    2.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1601    3.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1501    1.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6510   -0.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966   -2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3520   -3.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402   -3.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7470   -4.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4215   -1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7089   -4.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792   -4.9285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -5.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    2.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548    9.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  6
 33 36  1  1
 32 37  1  1
 31 38  1  1
 30 39  1  6
 39 40  1  0
 40 41  2  0
 40 42  1  0
 29 43  1  6
 28 44  1  1
 44 45  1  0
 23 46  1  6
 18 47  1  0
 17 48  1  0
 12 49  1  0
  6 50  1  0
 34  2  1  0
 15 10  1  0
 20 13  1  0
 24 19  1  0
M  END
>  <Name>  (1461) 
rifamycin

>  <URL>  (1461) 
https://mibig.secondarymetabolites.org/repository/BGC0000137/

>  <smiles>  (1461) 
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C

$$$$
mildiomycin
     RDKit          2D

 36 37  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    9.0933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7990    0.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0981    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010    3.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 16 22  1  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 14 26  1  0
  3 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 30 34  1  0
 29 35  1  0
 35 36  1  0
  6  1  1  0
 32 27  1  0
M  END
>  <Name>  (1462) 
mildiomycin

>  <URL>  (1462) 
https://mibig.secondarymetabolites.org/repository/BGC0000882/

>  <smiles>  (1462) 
C1=CC(OC(C1NC(=O)C(CO)N)C(CC(CN=C(N)N)O)(C(=O)O)O)N2C=C(C(=NC2=O)N)CO

$$$$
angolamycin
     RDKit          2D

 64 68  0  0  0  0  0  0  0  0999 V2000
   -1.8978   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462   -5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472   -2.9692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1950   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4452    1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4342   -0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9521   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9411   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4123   -2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8944   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9054    0.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3656   -0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4013   -3.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8725   -3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8615   -4.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3326   -4.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8148   -2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8258   -1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3546   -1.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3079   -0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2860   -2.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8152   -4.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3654   -5.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589   -4.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4479   -5.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9877   -4.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5491    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7963    5.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947    1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -4.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -5.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -6.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -7.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -6.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818   -5.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -4.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3271   -4.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309   -7.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -9.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -9.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -7.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -8.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 17 22  1  0
 16 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 35 41  1  0
 35 42  1  0
 27 43  1  0
 43 44  1  0
 43 45  1  0
 14 46  1  0
 46 47  1  0
 47 48  2  0
 12 49  1  0
  6 50  1  0
  4 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 56 60  1  0
 55 61  1  0
 61 62  1  0
 54 63  1  0
 63 64  1  0
 21  3  1  0
  7  5  1  0
 30 25  1  0
 38 33  1  0
 58 53  1  0
M  END
>  <Name>  (1463) 
angolamycin

>  <URL>  (1463) 
https://mibig.secondarymetabolites.org/repository/BGC0000019/

>  <smiles>  (1463) 
CCC1C(C2C(O2)(/C=C/C(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)O)(C)O)N(C)C)CC=O)C)C)COC5C(C(C(C(O5)C)O)OC)OC

$$$$
difficidin
     RDKit          2D

 38 38  0  0  0  0  0  0  0  0999 V2000
    6.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892   -4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334   -2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565   -1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0565    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4334    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1892    4.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892    4.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    3.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    5.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4334    2.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0565    1.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    6.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    7.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    8.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9620    9.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   10.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   11.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    9.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4958    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5200   -1.2990    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8190   -0.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2700   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 28 32  1  0
 14 33  1  0
 13 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 35 38  1  0
 24  2  1  0
M  END
>  <Name>  (1464) 
difficidin

>  <URL>  (1464) 
https://mibig.secondarymetabolites.org/repository/BGC0000176/

>  <smiles>  (1464) 
CC1C/C=C/C=C\C=C/CCCC(/C(=C/C=C/CC(OC(=O)CC1=C)CC/C(=C/C=C)/C)/C)OP(=O)(O)O

$$$$
calcimycin
     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -5.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2546   -6.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5537   -5.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2418   -4.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    3.8116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6073    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9063    1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9063    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6073    4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6073    5.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083    6.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9063    6.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2054    4.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5044    3.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  6
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  8 20  1  6
  6 21  1  1
  5 22  1  0
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 32 37  1  0
 37 38  1  0
 23  2  1  0
 10  5  1  0
 19 15  1  0
 29 25  1  0
 33 27  1  0
M  END
>  <Name>  (1465) 
calcimycin

>  <URL>  (1465) 
https://mibig.secondarymetabolites.org/repository/BGC0000032/

>  <smiles>  (1465) 
C[C@H]1CCC2([C@@H](C[C@H]([C@H](O2)C(C)C(=O)C3=CC=CN3)C)C)O[C@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC

$$$$
AQ-256
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 16  9  1  0
 19  6  2  0
 19  2  1  0
M  END
>  <Name>  (1466) 
AQ-256

>  <URL>  (1466) 
https://mibig.secondarymetabolites.org/repository/BGC0000196/

>  <smiles>  (1466) 
Oc3cccc2C(=O)c1cc(O)cc(O)c1C(=O)c23

$$$$
AQ-270a
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 17  9  1  0
 20  6  2  0
 20  2  1  0
M  END
>  <Name>  (1467) 
AQ-270a

>  <URL>  (1467) 
https://mibig.secondarymetabolites.org/repository/BGC0000196/

>  <smiles>  (1467) 
Oc3cccc2C(=O)c1cc(O)cc(OC)c1C(=O)c23

$$$$
AQ-284a
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 11 20  1  0
 20 21  1  0
 16  9  1  0
 19  6  2  0
 19  2  1  0
M  END
>  <Name>  (1468) 
AQ-284a

>  <URL>  (1468) 
https://mibig.secondarymetabolites.org/repository/BGC0000196/

>  <smiles>  (1468) 
Oc3cccc2C(=O)c1cc(cc(OC)c1C(=O)c23)OC

$$$$
Xenotetrapeptide
     RDKit          2D

 29 29  0  0  0  0  0  0  0  0999 V2000
    5.1478   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -2.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8086   -2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    2.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    2.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3978    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1478   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -6.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -4.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  2  1  1
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 16 20  1  6
 20 21  1  0
 20 22  1  0
 12 23  1  1
 23 24  1  0
 23 25  1  0
  8 26  1  6
 26 27  1  0
 27 28  1  0
 27 29  1  0
 18  4  1  0
M  END
>  <Name>  (1469) 
Xenotetrapeptide

>  <URL>  (1469) 
https://mibig.secondarymetabolites.org/repository/BGC0001132/

>  <smiles>  (1469) 
CC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(C)C)CC(C)C

$$$$
gentamicin
     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  6 10  1  6
  5 11  1  6
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 16 19  1  6
 20 19  1  1
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 26 27  1  0
 21 28  1  1
 15 29  1  1
 13 30  1  1
  2 31  1  0
  7  2  1  0
 17 12  1  0
 25 20  1  0
M  END
>  <Name>  (1470) 
gentamicin

>  <URL>  (1470) 
https://mibig.secondarymetabolites.org/repository/BGC0000697/

>  <smiles>  (1470) 
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N)N)O

$$$$
frenolicin
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -7.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240   -6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4231   -7.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672   -5.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
 10 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 20 24  1  0
  9  4  1  0
 18  5  1  0
  7 13  1  6
 23 16  1  0
M  END
>  <Name>  (1471) 
frenolicin

>  <URL>  (1471) 
https://mibig.secondarymetabolites.org/repository/BGC0000225/

>  <smiles>  (1471) 
CCC[C@@H]1C2=C([C@@H]3[C@H](O1)CC(=O)O3)C(=O)C4=C(C2=O)C(=CC=C4)O

$$$$
Anatoxin-a
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -5.1228   -0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -2.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8  9  1  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 11  4  1  0
 12  8  1  0
M  END
>  <Name>  (1472) 
Anatoxin-a

>  <URL>  (1472) 
https://mibig.secondarymetabolites.org/repository/BGC0000017/

>  <smiles>  (1472) 
CC(=O)C1=CCC[C@@H]2CC[C@H]1N2

$$$$
Homoanatoxin-a
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -6.2524   -1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -0.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -2.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728    1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    2.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 12  5  1  0
 13  9  1  0
M  END
>  <Name>  (1473) 
Homoanatoxin-a

>  <URL>  (1473) 
https://mibig.secondarymetabolites.org/repository/BGC0000017/

>  <smiles>  (1473) 
CCC(=O)C1=CCC[C@@H]2CC[C@H]1N2

$$$$
emericellin
     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  3
 27 28  1  0
 27 29  1  0
 19 30  1  0
  7  2  1  0
 24  4  1  0
 23 18  1  0
M  END
>  <Name>  (1474) 
emericellin

>  <URL>  (1474) 
https://mibig.secondarymetabolites.org/repository/BGC0001271/

>  <smiles>  (1474) 
CC1=CC2=C(C(=C1OCC=C(C)C)CO)C(=O)C3=C(C=CC(=C3O2)CC=C(C)C)O

$$$$
azinomycin B
     RDKit          2D

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6317    2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0583    2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0583    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6317    0.0855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7464   -0.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2718    2.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1682    3.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1718    5.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6391    4.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7083    6.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491    6.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4095    4.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509    6.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
 12 13  1  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24 28  1  1
 23 29  1  6
 29 30  1  0
 30 31  2  0
 30 32  1  0
 21 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 36 39  1  0
 39 40  2  0
 39 41  1  0
 17 42  1  0
 42 43  1  0
 43 44  1  0
 42 45  1  6
 11  2  1  0
 11  6  1  0
 22 26  1  0
 25 27  1  1
 44 42  1  0
M  END
>  <Name>  (1475) 
azinomycin B

>  <URL>  (1475) 
https://mibig.secondarymetabolites.org/repository/BGC0000960/

>  <smiles>  (1475) 
CC1=CC=CC2=C(C=C(C=C12)OC)C(=O)O[C@H](C(=O)N/C(=C/3\[C@H]([C@@H]([C@H]4N3C4)O)OC(=O)C)/C(=O)N/C(=C/O)/C(=O)C)[C@@]5(CO5)C

$$$$
2,4-diacetylphloroglucinol
     RDKit          2D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  7 11  1  0
  6 12  1  0
 12 13  2  0
 12 14  1  0
  5 15  1  0
  9  4  1  0
M  END
>  <Name>  (1476) 
2,4-diacetylphloroglucinol

>  <URL>  (1476) 
https://mibig.secondarymetabolites.org/repository/BGC0000280/

>  <smiles>  (1476) 
CC(=O)C1=C(C(=C(C=C1O)O)C(=O)C)O

$$$$
puromycin
     RDKit          2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (1477) 
puromycin

>  <URL>  (1477) 
https://mibig.secondarymetabolites.org/repository/BGC0000878/

>  <smiles>  (1477) 
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O

$$$$
CDA1b
     RDKit          2D

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M  END
>  <Name>  (1478) 
CDA1b

>  <URL>  (1478) 
https://mibig.secondarymetabolites.org/repository/BGC0000315/

>  <smiles>  (1478) 
O=C(N[C@@H](CC(O)=O)C(N[C@H](C1=CC=C(O)C=C1)C(N[C@@H](CC(O)=O)C(NCC(N[C@@H](C(N[C@@H](CCC(O)=O)C(N[C@@H](CC2=CNC3=C2C=CC=C3)C(O[C@H](C)[C@@H]4NC([C@H](CO)NC(C(O5)C5CCC)=O)=O)=O)=O)=O)[C@H](OP(O)(O)=O)C(N)=O)=O)=O)=O)=O)[C@H](CC(O)=O)NC([C@@H](CC6=CNC7=C6C=CC=C7)NC4=O)=O

$$$$
CDA2a
     RDKit          2D

110116  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (1479) 
CDA2a

>  <URL>  (1479) 
https://mibig.secondarymetabolites.org/repository/BGC0000315/

>  <smiles>  (1479) 
O=C(N[C@@H](CC(O)=O)C(N[C@H](C1=CC=C(O)C=C1)C(N[C@@H](CC(O)=O)C(NCC(N[C@@H](C(N[C@@H](CCC(O)=O)C(N/C(C(O[C@H](C)[C@@H]2NC([C@H](CO)NC(C(O3)C3CCC)=O)=O)=O)=C\\C4=CNC5=C4C=CC=C5)=O)=O)[C@H](OP(O)(O)=O)C(N)=O)=O)=O)=O)=O)[C@H](CC(O)=O)NC([C@@H](CC6=CNC7=C6C=CC=C7)NC2=O)=O

$$$$
CDA2b
     RDKit          2D

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M  END
>  <Name>  (1480) 
CDA2b

>  <URL>  (1480) 
https://mibig.secondarymetabolites.org/repository/BGC0000315/

>  <smiles>  (1480) 
CCCC1OC1C(=O)N[C@@H](CO)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC1=O)C1=CC=C(O)C=C1)[C@H](OP(O)(O)=O)C(N)=O)C(C)CC(O)=O

$$$$
CDA3b
     RDKit          2D

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M  END
>  <Name>  (1481) 
CDA3b

>  <URL>  (1481) 
https://mibig.secondarymetabolites.org/repository/BGC0000315/

>  <smiles>  (1481) 
O=C(N[C@@H](CC(O)=O)C(N[C@H](C1=CC=C(O)C=C1)C(N[C@@H](CC(O)=O)C(NCC(N[C@@H](C(N[C@@H](CCC(O)=O)C(N[C@@H](CC2=CNC3=C2C=CC=C3)C(O[C@H](C)[C@@H]4NC([C@H](CO)NC(C(O5)C5CCC)=O)=O)=O)=O)=O)[C@@H](C(N)=O)O)=O)=O)=O)=O)[C@H](CC(O)=C)NC([C@@H](CC6=CNC7=C6C=CC=C7)NC4=O)=O

$$$$
CDA4a
     RDKit          2D

107113  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (1482) 
CDA4a

>  <URL>  (1482) 
https://mibig.secondarymetabolites.org/repository/BGC0000315/

>  <smiles>  (1482) 
O=C(N[C@@H](CC(O)=O)C(N[C@H](C1=CC=C(O)C=C1)C(N[C@@H](CC(O)=O)C(NCC(N[C@@H](C(N[C@@H]([C@H](C)CC(O)=O)C(N/C(C(O[C@H](C)[C@@H]2NC([C@H](CO)NC(C(O3)C3CCC)=O)=O)=O)=C\\C4=CNC5=C4C=CC=C5)=O)=O)[C@H](O)C(N)=O)=O)=O)=O)=O)[C@H](CC(O)=O)NC([C@@H](CC6=CNC7=C6C=CC=C7)NC2=O)=O

$$$$
CDA4b
     RDKit          2D

107113  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>  (1483) 
CDA4b

>  <URL>  (1483) 
https://mibig.secondarymetabolites.org/repository/BGC0000315/

>  <smiles>  (1483) 
O=C(N[C@@H](CC(O)=O)C(N[C@H](C1=CC=C(O)C=C1)C(N[C@@H](CC(O)=O)C(NCC(N[C@@H](C(N[C@@H]([C@H](C)CC(O)=O)C(N[C@@H](CC2=CNC3=C2C=CC=C3)C(O[C@H](C)[C@@H]4NC([C@H](CO)NC(C(O5)C5CCC)=O)=O)=O)=O)=O)[C@@H](C(N)=O)O)=O)=O)=O)=O)[C@H](CC(O)=O)NC([C@@H](CC6=CNC7=C6C=CC=C7)NC4=O)=O

$$$$
bikaverin
     RDKit          2D

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  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
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M  END
>  <Name>  (1484) 
bikaverin

>  <URL>  (1484) 
https://mibig.secondarymetabolites.org/repository/BGC0000030/

>  <smiles>  (1484) 
CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=C4C(=C3O)C(=O)C=C(C4=O)OC)O)OC

$$$$
cosmomycin
     RDKit          2D

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 25 26  1  0
 26 27  1  0
 26 28  1  1
 25 29  1  1
 30 29  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  1
 33 37  1  1
 24 38  1  1
 16 39  1  1
 39 40  1  0
 39 41  1  0
 10 42  1  0
  9 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 46 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 49 53  1  0
  7 54  1  0
  3 55  1  1
 12  3  1  0
 11  6  1  0
 47  8  1  0
 19 14  1  0
 27 22  1  0
 35 30  1  0
 52 45  1  0
M  END
>  <Name>  (1485) 
cosmomycin

>  <URL>  (1485) 
https://mibig.secondarymetabolites.org/repository/BGC0000214/

>  <smiles>  (1485) 
CC[C@]1(CCC2=C(C3=C(C(=C2[C@H]1O[C@H]4C[C@@H]([C@@H]([C@@H](O4)C)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6CC[C@@H]([C@@H](O6)C)O)O)N(C)C)O)C(=O)C7=C(C3=O)C(=CC=C7)O)O)O

$$$$
Myxochromide D
     RDKit          2D

 53 53  0  0  0  0  0  0  0  0999 V2000
    3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -1.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2886   -4.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6162   -1.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -4.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.8444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712   -3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -3.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517   -1.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0944    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5944    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444    2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9376    2.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184    2.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452    4.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    6.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    5.5669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    7.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    9.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   10.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971   12.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   12.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   14.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   15.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   16.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   17.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   18.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   19.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933   21.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   21.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   23.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913   24.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    4.7267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    2.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9376    2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
  4  5  1  1
  5  6  1  0
  6  7  1  0
  6  8  1  0
  4  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  6
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
 28 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  6
 52  1  1  0
M  END
>  <Name>  (1486) 
Myxochromide D

>  <URL>  (1486) 
https://mibig.secondarymetabolites.org/repository/BGC0001418/

>  <smiles>  (1486) 
C1(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)O[C@H](C)[C@H](N(C)C(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CC)C(=O)N[C@@H]1C

$$$$
geldanamycin
     RDKit          2D

 40 41  0  0  0  0  0  0  0  0999 V2000
   -5.4210    1.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -0.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9523   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8070   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2152   -3.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1326   -5.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681   -6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   -7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -8.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -8.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -7.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -6.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -3.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -2.5769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1419   -5.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531  -10.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1723  -11.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099   -9.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2894  -10.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154  -11.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2683   -9.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5618   -8.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5963   -5.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7061   -3.6253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1636   -1.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2874   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 22 27  1  0
 27 28  1  0
 14 29  1  0
 10 30  1  6
 30 31  1  0
  9 32  1  1
 32 33  1  0
 33 34  2  0
 33 35  1  0
  8 36  1  0
  6 37  1  6
  5 38  1  1
  4 39  1  1
 39 40  1  0
 24  2  1  0
 25 18  1  0
M  END
>  <Name>  (1487) 
geldanamycin

>  <URL>  (1487) 
https://mibig.secondarymetabolites.org/repository/BGC0000068/

>  <smiles>  (1487) 
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC

$$$$
aclacinomycin
     RDKit          2D

 58 64  0  0  0  0  0  0  0  0999 V2000
    2.4200  -11.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -14.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -19.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -18.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -16.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500  -16.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -15.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -18.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000  -10.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895  -10.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
  5 29  1  6
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 51 53  1  0
 40 54  1  0
 32 55  1  0
 55 56  1  0
 55 57  1  0
  3 58  1  6
  8  3  1  0
 16  6  1  0
 22 14  1  0
 27 20  1  0
 35 30  1  0
 43 38  1  0
 52 46  1  0
M  END
>  <Name>  (1488) 
aclacinomycin

>  <URL>  (1488) 
https://mibig.secondarymetabolites.org/repository/BGC0000192/

>  <smiles>  (1488) 
CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O

$$$$
desmethylbassianin
     RDKit          2D

 28 29  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 12 23  2  0
 11 24  2  0
 24 25  1  0
 10 26  2  0
  5 27  1  0
 27 28  2  0
 28  2  1  0
 24  6  1  0
M  END
>  <Name>  (1489) 
desmethylbassianin

>  <URL>  (1489) 
https://mibig.secondarymetabolites.org/repository/BGC0001136/

>  <smiles>  (1489) 
OC1=CC=C(C2=CN(O)C(C(C(/C=C/C=C/C=C/[C@H](C)CC)=O)=C2O)=O)C=C1

$$$$
zwittermycin A
     RDKit          2D

 27 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6913    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9904   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0933    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3923    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1962   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8971    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  1
  2  7  1  6
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 15 21  1  0
 21 22  2  0
 21 23  1  0
 11 24  1  1
 10 25  1  1
  9 26  1  6
  8 27  1  1
M  END
>  <Name>  (1490) 
zwittermycin A

>  <URL>  (1490) 
https://mibig.secondarymetabolites.org/repository/BGC0001059/

>  <smiles>  (1490) 
C([C@@H]([C@@H](CO)N)O)[C@@H]([C@@H]([C@@H]([C@H](C(=O)N[C@@H](CNC(=O)N)C(=O)N)O)O)N)O

$$$$
cyanopeptolin
     RDKit          2D

 64 66  0  0  0  0  0  0  0  0999 V2000
   -9.0825   -9.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8046   -8.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8460   -7.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1652   -6.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5681   -6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   -7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5366   -8.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2839   -8.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -8.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -8.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124   -7.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9008   -9.1719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584   -6.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2152   -3.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2874   -0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0548    0.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3737  -11.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374  -11.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7498  -13.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9569  -11.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8693  -13.8304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8056   -9.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531  -10.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  6
 19 20  1  0
 20 21  1  0
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 22 23  1  0
 23 24  2  0
 22 25  1  0
 25 26  1  6
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 29 33  1  6
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 28 40  1  0
 25 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 21 45  1  6
 14 46  1  6
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  3
 50 51  1  0
 50 52  1  0
 10 53  1  1
 53 54  1  0
 54 55  2  0
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  2  0
 59 62  1  0
 56 63  1  1
  9 64  1  1
  5 32  1  6
 23 18  1  0
 39 34  1  0
M  END
>  <Name>  (1491) 
cyanopeptolin

>  <URL>  (1491) 
https://mibig.secondarymetabolites.org/repository/BGC0000332/

>  <smiles>  (1491) 
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@@H](C)CC)O)CCCN=C(N)N)NC(=O)[C@@H](COS(=O)(=O)O)O)C

$$$$
metatricycloene
     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -4.2437   10.6337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    9.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9821    8.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    8.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    4.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8351    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    3.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0723   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0760   -1.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5432   -0.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5469   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0141   -1.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0178   -2.7479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4777   -0.2066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    1.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 16 26  1  0
 26 27  1  0
 26  8  1  0
 27 11  1  0
 27 14  1  0
M  END
>  <Name>  (1492) 
metatricycloene

>  <URL>  (1492) 
https://mibig.secondarymetabolites.org/repository/BGC0001369/

>  <smiles>  (1492) 
NC(=O)\C=C\C=C\C1C=CC2C=CC3OC(\C=C\C=C\C=C\C(O)=O)C1C23

$$$$
marinacarboline a
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.3245   -4.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -5.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -6.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -7.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -9.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652   -9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220  -11.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923  -11.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058  -10.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2761  -11.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4329  -12.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490   -9.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -8.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 25 28  1  0
 28 29  2  0
 18  3  1  0
 11  6  1  0
 13 12  1  0
 29 22  1  0
M  END
>  <Name>  (1493) 
marinacarboline a

>  <URL>  (1493) 
https://mibig.secondarymetabolites.org/repository/BGC0001137/

>  <smiles>  (1493) 
O=C(C1=CC(C2=CC=CC=C2N3)=C3C(C(C)=O)=N1)NCCC4=CC=C(OC)C=C4

$$$$
marinacarboline b
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    5.3245   -4.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -5.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -6.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -7.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -9.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652   -9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220  -11.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923  -11.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058  -10.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2761  -11.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490   -9.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -8.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 18  3  1  0
 11  6  1  0
 13 12  1  0
 28 22  1  0
M  END
>  <Name>  (1494) 
marinacarboline b

>  <URL>  (1494) 
https://mibig.secondarymetabolites.org/repository/BGC0001137/

>  <smiles>  (1494) 
O=C(C1=CC(C2=CC=CC=C2N3)=C3C(C(C)=O)=N1)NCCC4=CC=C(O)C=C4

$$$$
marinacarboline c
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.3245   -4.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -5.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -6.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -7.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -9.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652   -9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220  -11.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6923  -11.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058  -10.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490   -9.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -8.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 18  3  1  0
 11  6  1  0
 13 12  1  0
 27 22  1  0
M  END
>  <Name>  (1495) 
marinacarboline c

>  <URL>  (1495) 
https://mibig.secondarymetabolites.org/repository/BGC0001137/

>  <smiles>  (1495) 
O=C(C1=CC(C2=CC=CC=C2N3)=C3C(C(C)=O)=N1)NCCC4=CC=CC=C4

$$$$
marinacarboline d
     RDKit          2D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.3245   -4.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110   -5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -4.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568   -5.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -5.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -7.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -5.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2677   -6.9294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381   -7.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -9.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652   -9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4642   -8.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789   -9.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9688  -11.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4770  -11.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954  -12.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2055  -13.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6973  -13.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789  -12.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  5 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 14 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 18  3  1  0
 11  6  1  0
 13 12  1  0
 26 22  1  0
 30 25  1  0
M  END
>  <Name>  (1496) 
marinacarboline d

>  <URL>  (1496) 
https://mibig.secondarymetabolites.org/repository/BGC0001137/

>  <smiles>  (1496) 
O=C(C1=CC(C2=CC=CC=C2N3)=C3C(C(C)=O)=N1)NCCC4=CNC5=C4C=CC=C5

$$$$
avermectin
     RDKit          2D

 62 68  0  0  0  0  0  0  0  0999 V2000
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1403    3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1293    4.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6114    5.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5133    7.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8499    8.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7221    9.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017   10.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    9.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897   11.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114   11.6893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4130   10.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    9.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4706    8.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0185    7.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023    9.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865   10.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8703   11.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    8.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    6.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    6.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    5.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0398    9.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6940    7.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0986    5.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0117    6.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4377    8.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3509    9.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8380    9.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4120    7.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4989    6.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8992    7.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7512   10.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2383   10.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1515   11.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6386   11.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2127    9.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2995    8.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8124    8.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8736    7.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6998    9.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5518   12.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9778   13.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7768   10.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6900   11.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4283    3.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  5  3  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  8  1  6
  9 10  1  0
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 27 26  1  6
 27 28  1  0
 28 29  1  0
 29 30  1  1
 30 31  2  0
 31 32  1  0
 32 33  1  6
 31 34  1  0
 29 35  1  0
 35 36  2  0
 35 37  1  0
 28 38  1  1
 20 39  1  1
 19 40  1  1
 41 40  1  6
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  1
 44 48  1  6
 49 48  1  6
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  1
 52 56  1  6
 51 57  1  1
 57 58  1  0
 43 59  1  1
 59 60  1  0
 18 61  1  0
  6 62  1  1
 10  5  1  0
 15  9  1  0
 37 12  1  0
 24 28  1  0
 32 27  1  0
 46 41  1  0
 54 49  1  0
M  END
>  <Name>  (1497) 
avermectin

>  <URL>  (1497) 
https://mibig.secondarymetabolites.org/repository/BGC0000025/

>  <smiles>  (1497) 
CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C

$$$$
6-methylsalicyclic acid
     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  4  8  1  0
  3  9  1  0
  9 10  2  0
  9 11  1  0
  7  2  1  0
M  END
>  <Name>  (1498) 
6-methylsalicyclic acid

>  <URL>  (1498) 
https://mibig.secondarymetabolites.org/repository/BGC0001275/

>  <smiles>  (1498) 
CC1=C(C(=CC=C1)O)C(=O)O

$$$$
Curacin A
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.4398    3.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    4.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -3.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168   -4.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0840   -4.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -5.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549   -5.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5586   -6.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0951   -7.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0258   -5.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4894   -4.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9566   -4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4201   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8873   -2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3509   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9603   -5.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4275   -4.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  6
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 21 20  1  1
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
  4  2  1  0
  9  5  1  0
M  END
>  <Name>  (1499) 
Curacin A

>  <URL>  (1499) 
https://mibig.secondarymetabolites.org/repository/BGC0001165/

>  <smiles>  (1499) 
C[C@H]1CC1C2=N[C@@H](CS2)/C=C\CC/C=C/C=C(\C)/CC[C@H](CC=C)OC

$$$$
BD-12
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.1330   -5.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -5.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -3.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -3.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -4.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -5.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7891   -4.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -6.8991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4128   -7.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -7.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449   -7.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3302   -8.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -2.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886   -4.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -4.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193   -6.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -7.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595   -3.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7267   -3.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7304   -2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1976   -3.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2669   -1.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960   -2.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7997   -1.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287   -1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -0.4107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8689    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3361    0.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    3.2453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    4.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    5.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
  3 13  2  0
 14 13  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  1
 20 21  1  0
 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
  5  1  1  0
 26 14  1  0
 11  1  1  0
M  END
>  <Name>  (1500) 
BD-12

>  <URL>  (1500) 
https://mibig.secondarymetabolites.org/repository/BGC0001379/

>  <smiles>  (1500) 
[H][C@]12N\C(N[C@]1([H])C(=O)N(C)CC2O)=N/[C@@H]1OC(CO)[C@H](OC(N)=O)[C@H](O)C1N(C)C(=O)CNC=N

$$$$
pyocyanine
     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11  2  1  0
  8  3  1  0
 15 10  1  0
M  END
>  <Name>  (1501) 
pyocyanine

>  <URL>  (1501) 
https://mibig.secondarymetabolites.org/repository/BGC0000936/

>  <smiles>  (1501) 
CN1C2=CC=CC=C2N=C3C1=CC=CC3=O

$$$$
amychelin
     RDKit          2D

 55 57  0  0  0  0  0  0  0  0999 V2000
   10.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    5.1962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 13 16  1  0
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 24 31  1  0
 23 32  1  0
  3 33  1  6
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  6
 41 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 39 53  1  6
 37 54  1  6
  2 55  1  0
 28 19  1  0
 26 21  1  0
 51 46  1  0
M  CHG  1  27   1
M  END
>  <Name>  (1502) 
amychelin

>  <URL>  (1502) 
https://mibig.secondarymetabolites.org/repository/BGC0000300/

>  <smiles>  (1502) 
CC([C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H]1CC2=CC(=C(C=C2[N+](C1)(C)C)O)O)NC(=O)C[C@H](C[C@H]([C@@H](CO)NC(=O)C3=CC=CC=C3O)O)O)O

$$$$
leinamycin
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -0.0048    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2760    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0323    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934   -3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124   -3.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3624   -4.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615   -2.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7615    3.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    5.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    4.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    5.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1171    6.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603    7.8699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    5.6281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1042    4.1609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079    3.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5604    4.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207    6.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2720    0.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106   -3.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 19 18  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 24 30  1  6
 24 31  1  0
 16 32  1  0
 14 33  1  1
 23  2  1  0
  7  3  1  0
 28 19  1  0
M  END
>  <Name>  (1503) 
leinamycin

>  <URL>  (1503) 
https://mibig.secondarymetabolites.org/repository/BGC0001101/

>  <smiles>  (1503) 
C[C@@H]1C2=NC(=CS2)/C=C\C=C\C(=O)[C@@H](/C=C(/CC[C@@]3(CC(=O)N1)[C@@](C(=O)SS3=O)(C)O)\C)O

$$$$
terpendole E
     RDKit          2D

 32 37  0  0  0  0  0  0  0  0999 V2000
   -0.9446   -5.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -7.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135   -6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635   -5.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -4.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4635  -10.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865  -11.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365  -12.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374  -13.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355  -12.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865  -14.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635  -10.2300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 11 22  1  6
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  1
 27 28  1  0
 27 29  1  0
 27 30  1  0
 23 31  1  6
  6 32  1  1
  7  2  1  0
 11  2  1  0
 26  5  1  0
 14 10  1  0
 21 12  1  0
 20 15  1  0
M  END
>  <Name>  (1504) 
terpendole E

>  <URL>  (1504) 
https://mibig.secondarymetabolites.org/repository/BGC0001260/

>  <smiles>  (1504) 
C[C@]12CC[C@H]3[C@]([C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C)([C@@H](C[C@H](O3)C(C)(C)O)O)C

$$$$
gramicidin
     RDKit          2D

136143  0  0  0  0  0  0  0  0999 V2000
   -2.1028  -19.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762  -18.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643  -17.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790  -16.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623  -17.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741  -15.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594  -14.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713  -13.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434  -12.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979  -12.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007  -15.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126  -13.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9154  -16.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420  -15.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4567  -16.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6539  -14.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0805  -13.6896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5392  -13.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510  -11.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2776  -11.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923  -12.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895   -9.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363  -10.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097  -11.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -9.2113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9335   -8.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453   -6.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -6.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -5.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069   -8.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950  -10.1384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922   -7.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0344   -8.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463   -9.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316  -10.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729  -10.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491   -7.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5757   -7.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8373   -5.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520   -4.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (1505) 
gramicidin

>  <URL>  (1505) 
https://mibig.secondarymetabolites.org/repository/BGC0000367/

>  <smiles>  (1505) 
C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)NCCO)NC(=O)CNC(=O)[C@H](C(C)C)NC=O

$$$$
xenolozoyenone
     RDKit          2D

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M  END
>  <Name>  (1506) 
xenolozoyenone

>  <URL>  (1506) 
https://mibig.secondarymetabolites.org/repository/BGC0001187/

>  <smiles>  (1506) 
CCCCCC/C=C/C=C/C=C/C(O)=C1C(N(O)CC/1=O)=O

$$$$
tautomycin
     RDKit          2D

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   -1.3683  -13.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583  -13.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2718  -12.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583  -15.0394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683  -15.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318  -16.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8318  -11.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000  -15.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500   -9.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  5  4  1  1
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  6
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 33 39  1  0
 31 40  1  6
 22 41  1  1
 41 42  1  0
 21 43  1  1
 15 44  1  1
  8 45  1  1
  5 46  1  0
 46 47  1  0
 47 48  1  1
 48 49  1  0
 49 50  1  0
 50 51  1  6
 50 52  1  0
 52 53  2  0
 52 54  1  0
 47  2  1  0
 10  5  1  0
 37 32  1  0
M  END
>  <Name>  (1507) 
tautomycin

>  <URL>  (1507) 
https://mibig.secondarymetabolites.org/repository/BGC0000159/

>  <smiles>  (1507) 
C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H](C)C(=O)C[C@H]([C@@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[C@H]1CC[C@H](C)C(=O)C

$$$$
mycinamicin
     RDKit          2D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -1.8978   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343   -4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1609    5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393    3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000    2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9740   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4000   -2.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3393   -3.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462   -5.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -3.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0729   -1.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4452    1.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4342   -0.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9054    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8944   -0.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4123   -2.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9411   -2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9521   -1.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589   -4.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3656   -0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3546   -1.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8478    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3876    1.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6472    2.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    5.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0542   -3.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -5.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -6.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -7.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762   -7.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153   -5.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   -6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503   -9.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -8.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499  -10.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -6.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6853   -7.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -2.1358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 16 22  1  6
 15 23  1  1
 24 23  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  6
 26 31  1  6
 31 32  1  0
 31 33  1  0
 25 34  1  1
 14 35  1  1
 12 36  1  1
  4 37  1  0
 37 38  1  0
 39 38  1  6
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  1  6
 42 46  1  1
 41 47  1  1
 47 48  1  0
 40 49  1  1
 49 50  1  0
  4 51  1  1
 21  3  1  0
  5  7  1  1
 29 24  1  0
 44 39  1  0
M  END
>  <Name>  (1508) 
mycinamicin

>  <URL>  (1508) 
https://mibig.secondarymetabolites.org/repository/BGC0000102/

>  <smiles>  (1508) 
CC[C@@H]1[C@]([C@H]2[C@H](O2)/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](/C=C/C(=O)O1)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)C)(CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC)O

$$$$
fellutamide B
     RDKit          2D

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8971    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4856    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0836    6.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7846    9.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8875    6.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5885    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    9.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   11.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 17 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 23 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  6
 33 34  1  0
 34 35  1  0
 34 36  1  0
 32 37  1  0
 37 38  2  0
 10 39  1  1
M  END
>  <Name>  (1509) 
fellutamide B

>  <URL>  (1509) 
https://mibig.secondarymetabolites.org/repository/BGC0001399/

>  <smiles>  (1509) 
CCCCCCCCC[C@H](CC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C=O)O

$$$$
AT2433
     RDKit          2D

 48 55  0  0  0  0  0  0  0  0999 V2000
  -10.0022  -14.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6123  -13.0246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7306  -11.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2389  -11.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3572  -10.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9673   -9.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4591   -9.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3407  -10.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8325  -10.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0856   -8.1705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5938   -8.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7121   -7.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3223   -5.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -4.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9488   -4.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387   -6.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2204   -7.2705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469   -6.2138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -7.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -7.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -8.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9105   -9.7423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433  -10.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0277   -9.2513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -5.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5838   -3.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8180   -6.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496   -3.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -3.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507   -3.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4241   -4.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  6 10  1  6
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  6
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 28 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  2  0
 41 44  1  0
 15 45  1  1
 14 46  1  6
 13 47  1  1
 47 48  1  0
  8  3  1  0
 17 12  1  0
 38 18  1  0
 24 19  2  0
 38 26  1  0
 42 27  1  0
 37 29  1  0
 35 30  1  0
M  END
>  <Name>  (1510) 
AT2433

>  <URL>  (1510) 
https://mibig.secondarymetabolites.org/repository/BGC0000809/

>  <smiles>  (1510) 
CN[C@H]1CO[C@H](C[C@@H]1O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)N3C4=C(C=CC=C4Cl)C5=C6C(=C7C8=CC=CC=C8NC7=C53)C(=O)N(C6=O)C)O)O)OC

$$$$
simocyclinone
     RDKit          2D

 66 73  0  0  0  0  0  0  0  0999 V2000
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   -9.5263    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1244    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  6
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 17 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 24 31  1  0
 23 32  1  0
 21 33  1  0
  9 34  1  0
  4 35  1  6
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
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 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 55 56  2  0
 54 57  1  0
 53 58  1  0
 52 59  1  0
 59 60  1  0
 60 61  2  0
 50 62  1  0
  3 63  1  6
 63 64  1  0
 64 65  2  0
 64 66  1  0
  7  2  1  0
 13  8  1  0
 18 10  1  0
 20 16  1  0
 24 16  1  0
 29 23  1  0
 60 49  1  0
 56 51  1  0
M  END
>  <Name>  (1511) 
simocyclinone

>  <URL>  (1511) 
https://mibig.secondarymetabolites.org/repository/BGC0000835/

>  <smiles>  (1511) 
C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C45C(C3O)(O4)C(CC6(C5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)C)OC(=O)C

$$$$
Neoaureothin
     RDKit          2D

 35 37  0  0  0  0  0  0  0  0999 V2000
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8825  -17.1050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2528  -17.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6172   -7.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8899   -3.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  6  9  1  0
  5 10  1  0
 10 11  1  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 25 28  1  0
 28 29  2  0
 28 30  1  0
 20 31  1  0
 18 32  1  0
 16 33  1  0
 14 34  1  0
 34 35  1  0
  7  2  1  0
 35 12  1  0
 27 22  1  0
M  CHG  2  28   1  30  -1
M  END
>  <Name>  (1512) 
Neoaureothin

>  <URL>  (1512) 
https://mibig.secondarymetabolites.org/repository/BGC0000110/

>  <smiles>  (1512) 
CC1=C(OC(=C(C1=O)C)OC)C2C/C(=C/C(=C/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/C)/C)/CO2

$$$$
orinocin
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 12  3  1  1
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
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 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  2  0
 10  2  1  0
 13 16  1  0
 26 18  1  0
M  CHG  2  22   1  23  -1
M  END
>  <Name>  (1513) 
orinocin

>  <URL>  (1513) 
https://mibig.secondarymetabolites.org/repository/BGC0000110/

>  <smiles>  (1513) 
CC1=C(OC(OC)=C(C)C1=O)[C@](C/2)([H])OCC2=C/C3=CC=C([N+]([O-])=O)C=C3

$$$$
SNF4435C
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1514) 
SNF4435C

>  <URL>  (1514) 
https://mibig.secondarymetabolites.org/repository/BGC0000110/

>  <smiles>  (1514) 


$$$$
SNF4435D
     RDKit          2D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END
>  <Name>  (1515) 
SNF4435D

>  <URL>  (1515) 
https://mibig.secondarymetabolites.org/repository/BGC0000110/

>  <smiles>  (1515) 


$$$$
methylarcyriarubin
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -3.8536   -0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -2.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0672   -3.1891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4937   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401   -3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135   -2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -2.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -4.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220   -5.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -5.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -7.2558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -8.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288   -9.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991  -10.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -9.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -7.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -7.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -4.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4853   -5.8293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
 25  3  1  0
 14  6  1  0
 14  9  1  0
 24 16  1  0
 24 19  1  0
M  END
>  <Name>  (1516) 
methylarcyriarubin

>  <URL>  (1516) 
https://mibig.secondarymetabolites.org/repository/BGC0000817/

>  <smiles>  (1516) 
O=C(N1C)C(C2=CNC3=CC=CC=C32)=C(C4=CNC5=CC=CC=C54)C1=O

$$$$
Dawenol
     RDKit          2D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2500  -11.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2500  -11.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0000  -12.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
M  END
>  <Name>  (1517) 
Dawenol

>  <URL>  (1517) 
https://mibig.secondarymetabolites.org/repository/BGC0000044/

>  <smiles>  (1517) 
C(/C)=C/C(/C)=C/C=C/C(/C)=C/C=C/C(/C)=C/C(/C)=C/C(C)C(O)C(C)C(OC(C)=O)C

$$$$
lorneic acid A
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    8.2500    3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 12  7  1  0
M  END
>  <Name>  (1518) 
lorneic acid A

>  <URL>  (1518) 
https://mibig.secondarymetabolites.org/repository/BGC0001200/

>  <smiles>  (1518) 
CCCC/C=C/C1=C(C=CC(=C1)C)/C=C/CC(=O)O

$$$$
BE-43547A1
     RDKit          2D

 40 40  0  0  0  0  0  0  0  0999 V2000
    5.5816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    2.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    4.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    3.9258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    4.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.1487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -4.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.0642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -4.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   -2.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822   -4.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    4.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    5.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4623    6.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6924    7.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0911    8.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3212    9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7199   10.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9500   11.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3487   12.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5788   13.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5173   11.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 22 25  1  0
 22 26  1  0
  8 27  1  0
  3 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 23  2  1  0
M  END
>  <Name>  (1519) 
BE-43547A1

>  <URL>  (1519) 
https://mibig.secondarymetabolites.org/repository/BGC0001330/

>  <smiles>  (1519) 
CC1C(OC(=O)CN(C(=O)/C=C/C(=C)NC(=O)CNC(=O)C(C1=O)(C)O)C)CCCCCCCCCCC(C)C

$$$$
BE-43547A2
     RDKit          2D

 40 40  0  0  0  0  0  0  0  0999 V2000
    5.5816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    2.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    5.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    5.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    5.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    4.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -1.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -3.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456    2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3425    3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9393    3.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (1520) 
BE-43547A2

>  <URL>  (1520) 
https://mibig.secondarymetabolites.org/repository/BGC0001330/

>  <smiles>  (1520) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCCCC)[C@@H]1C)=O)=O)=C

$$$$
BE-43547B1
     RDKit          2D

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M  END
>  <Name>  (1521) 
BE-43547B1

>  <URL>  (1521) 
https://mibig.secondarymetabolites.org/repository/BGC0001330/

>  <smiles>  (1521) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCC(C)CC)[C@@H]1C)=O)=O)=C

$$$$
BE-43547B2
     RDKit          2D

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M  END
>  <Name>  (1522) 
BE-43547B2

>  <URL>  (1522) 
https://mibig.secondarymetabolites.org/repository/BGC0001330/

>  <smiles>  (1522) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCCC(C)C)[C@@H]1C)=O)=O)=C

$$$$
BE-43547B3
     RDKit          2D

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M  END
>  <Name>  (1523) 
BE-43547B3

>  <URL>  (1523) 
https://mibig.secondarymetabolites.org/repository/BGC0001330/

>  <smiles>  (1523) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCCCCC)[C@@H]1C)=O)=O)=C

$$$$
BE-43547C1
     RDKit          2D

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   -1.5275    5.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    4.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -1.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -3.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456    2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3425    3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9393    3.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2608    2.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5361    3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8577    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1330    3.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4545    2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7298    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0513    2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3267    3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6482    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.9235    3.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -5.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  6  9  1  0
  9 10  2  0
  5 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 22 38  1  0
 38 39  1  6
 20 40  2  0
 16 41  2  0
 13 42  2  0
 38  9  1  0
M  END
>  <Name>  (1524) 
BE-43547C1

>  <URL>  (1524) 
https://mibig.secondarymetabolites.org/repository/BGC0001330/

>  <smiles>  (1524) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCCCCCC)[C@@H]1C)=O)=O)=C

$$$$
BE-43547C2
     RDKit          2D

 42 42  0  0  0  0  0  0  0  0999 V2000
    5.5816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    2.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766    4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    5.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    5.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    5.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    4.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060   -1.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -3.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -3.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -3.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637   -4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7456    2.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3425    3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6640    2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9393    3.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2608    2.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5361    3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8577    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1330    3.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4545    2.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7298    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.0513    2.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3267    3.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.6482    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2805    4.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3637    4.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4866   -1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275   -5.3686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -3.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  1
  6  9  1  0
  9 10  2  0
  5 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 22 38  1  0
 38 39  1  6
 20 40  2  0
 16 41  2  0
 13 42  2  0
 38  9  1  0
M  END
>  <Name>  (1525) 
BE-43547C2

>  <URL>  (1525) 
https://mibig.secondarymetabolites.org/repository/BGC0001330/

>  <smiles>  (1525) 
O=C(CNC([C@](O)(C)C1=O)=O)NC(/C=C/C(N(C)CC(O[C@@H](CCCCCCCCCCCCC(C)C)[C@@H]1C)=O)=O)=C

$$$$
1,3,6,8-tetrahydroxynaphthalene
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
  6 13  1  0
  4 14  1  0
 10  1  1  0
  7  2  1  0
M  END
>  <Name>  (1526) 
1,3,6,8-tetrahydroxynaphthalene

>  <URL>  (1526) 
https://mibig.secondarymetabolites.org/repository/BGC0001257/

>  <smiles>  (1526) 
C1=C2C=C(C=C(C2=C(C=C1O)O)O)O

$$$$
chlortetracycline
     RDKit          2D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -2.6491   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -7.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -6.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -7.7942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000  -10.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000  -10.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500  -11.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -7.7942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -9.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -6.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 17 23  1  0
 15 24  1  0
 11 25  1  1
 10 26  1  0
  9 27  1  0
 27 28  2  0
 27 29  1  0
  6 30  1  1
 30 31  1  0
 30 32  1  0
  2 33  1  0
 21  2  1  0
 14  3  1  0
 11  5  1  0
 21 16  1  0
M  END
>  <Name>  (1527) 
chlortetracycline

>  <URL>  (1527) 
https://mibig.secondarymetabolites.org/repository/BGC0000209/

>  <smiles>  (1527) 
C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O

$$$$
Streptomonomicin
     RDKit          2D

159165  0  0  0  0  0  0  0  0999 V2000
  -13.6112   42.9923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5666   41.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1120   42.2824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9764   40.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3847   39.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3286   38.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8857   38.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0500   39.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5510   39.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7530   38.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2540   38.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5531   39.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0542   39.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3533   40.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1513   42.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4504   43.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6503   42.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3512   40.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4539   36.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6558   35.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3567   34.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8557   34.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6537   35.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5566   32.7746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <Name>  (1528) 
Streptomonomicin

>  <URL>  (1528) 
https://mibig.secondarymetabolites.org/repository/BGC0001176/

>  <smiles>  (1528) 
O=C(O)C1CCCN1C(C(CC2=CC=C(O)C=C2)NC(C(C(C)CC)NC(C(C(C)C)NC(C(C(C)CC)NC(C(CC(C)C)NC(C(C)NC(C3N(C(C(CC4=CC=C(O)C=C4)NC(CNC(C(CC(C)C)NC(C(C(CC)C)NC(C(CC(NC(CO)C(NC(CC(C)C)C(NCC(NC(CO)C(NC5CO)=O)=O)=O)=O)=O)NC(C(CC(N)=O)NC(C(CC6=CC=C(O)C=C6)NC(C7CCCN7C5=O)=O)=O)=O)=O)=O)=O)=O)=O)CCC3)=O)=O)=O)=O)=O)=O)=O

$$$$
