abscisic acid
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
   -1.0045   -1.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3483   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6769    0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    0.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0503    0.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1585    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0253   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937   -1.5308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -1.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0627   -0.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521    1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.0794    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  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
 13 15  1  0
 11 16  1  0
  8 17  1  6
  7 18  1  0
  7 19  1  0
  8  2  1  0
M  END
>  <SMILES>  (1) 
CC1=CC(=O)CC([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)C

>  <Index>  (1) 
1

>  <InChIKey>  (1) 
JLIDBLDQVAYHNE-YKALOCIXSA-N

>  <Name>  (1) 
abscisic acid

$$$$
alpha-santonin
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.7875   -1.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053    0.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    0.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -1.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395    0.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    1.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    1.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -1.5902    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
  6  5  1  6
  6  7  1  0
  7  8  1  1
  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  2  0
 14 16  1  0
 16 17  2  0
 10 18  1  1
  7  2  1  0
 17 10  1  0
 11  6  1  0
M  END
>  <SMILES>  (2) 
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C

>  <Index>  (2) 
2

>  <InChIKey>  (2) 
XJHDMGJURBVLLE-BOCCBSBMSA-N

>  <Name>  (2) 
alpha-santonin

$$$$
artemisinin
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
    2.5270    1.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6592    0.2199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -1.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622   -2.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608   -2.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780   -1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0580    0.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    1.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994    2.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092    1.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796    0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -0.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -1.4493    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  6
  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  1
 12 15  1  1
 15 16  1  0
 16 17  1  0
 17 18  1  6
 11 19  1  6
 19 20  1  0
 13  2  1  0
 11  4  1  0
 20  6  1  0
 17 10  1  0
M  END
>  <SMILES>  (3) 
O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3

>  <Index>  (3) 
3

>  <InChIKey>  (3) 
BLUAFEHZUWYNDE-NNWCWBAJSA-N

>  <Name>  (3) 
artemisinin

$$$$
ascochitine
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.2441   -0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449    0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7785    1.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0863   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -1.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    1.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9543    2.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855    1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863    2.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511    0.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -1.8980    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  1  0
  8 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
  3 20  1  1
  9  4  2  0
 15  7  1  0
M  END
>  <SMILES>  (4) 
CC[C@@H](c1occ2c(c1C)cc(=O)c(c2O)C(=O)O)C

>  <Index>  (4) 
4

>  <InChIKey>  (4) 
DZBCEUTUWOWUDY-ZETCQYMHSA-N

>  <Name>  (4) 
ascochitine

$$$$
aspergillic acid
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7883    1.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8109    0.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127   -0.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -0.9690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7843   -0.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0501   -1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -2.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169   -2.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -3.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    2.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8067    2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8047    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    2.0346    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  1  0
  6  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
  7  2  1  0
M  END
>  <SMILES>  (5) 
O=C1C(=NC=C(N1O)C(C)CC)CC(C)C

>  <Index>  (5) 
5

>  <InChIKey>  (5) 
IUZCDJYHMMWBBE-UHFFFAOYSA-N

>  <Name>  (5) 
aspergillic acid

$$$$
atropine
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.7855    2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191    1.5820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9341    1.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8941    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7201   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0635   -0.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    1.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219   -0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5717   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743   -2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -1.4930    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
  4  5  1  0
  6  5  1  6
  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
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6  2  1  0
  9  3  1  0
 21 16  1  0
M  END
>  <SMILES>  (6) 
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)c3ccccc3

>  <Index>  (6) 
6

>  <InChIKey>  (6) 
RKUNBYITZUJHSG-SPUOUPEWSA-N

>  <Name>  (6) 
atropine

$$$$
bakuchiol
     RDKit          2D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.0515    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435   -0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411   -1.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -0.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4459    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    0.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435   -0.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2861    0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    0.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855   -0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567   -0.6460    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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
  3 19  1  1
 11  6  1  0
M  END
>  <SMILES>  (7) 
C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C

>  <Index>  (7) 
7

>  <InChIKey>  (7) 
LFYJSSARVMHQJB-QIXNEVBVSA-N

>  <Name>  (7) 
bakuchiol

$$$$
beta-caryophyllene
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.5984   -0.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012   -0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6186    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1082    1.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6812    0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -1.4621    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
  8  9  1  0
  9 10  1  1
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
 11  2  1  0
  8 13  1  6
M  END
>  <SMILES>  (8) 
C/C/1=C\CCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C

>  <Index>  (8) 
8

>  <InChIKey>  (8) 
NPNUFJAVOOONJE-GFUGXAQUSA-N

>  <Name>  (8) 
beta-caryophyllene

$$$$
beta-lapachone
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7352    2.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352    0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2352   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -1.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -1.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748   -1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648    2.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    0.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7648   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -1.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -1.1772    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  1  0
  6 10  1  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13  2  1  0
  8  3  1  0
 18 11  1  0
M  END
>  <SMILES>  (9) 
O=C1C2=C(OC(CC2)(C)C)c2c(C1=O)cccc2

>  <Index>  (9) 
9

>  <InChIKey>  (9) 
QZPQTZZNNJUOLS-UHFFFAOYSA-N

>  <Name>  (9) 
beta-lapachone

$$$$
betulin
     RDKit          2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.3551    3.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    2.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    0.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3209    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255    1.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    2.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501    0.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8385    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4165    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2883   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3099   -1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -0.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573   -1.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -2.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -2.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -2.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -1.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1401   -1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0255   -2.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2797   -0.7061    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
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  1
  9 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  6
 20 21  1  0
 18 22  1  6
 18 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  6
  6 30  1  1
 30 31  2  0
 30 32  1  0
 11  3  1  0
 19 13  1  0
  7  3  1  0
  8 21  1  1
 26 17  1  0
M  END
>  <SMILES>  (10) 
OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C

>  <Index>  (10) 
10

>  <InChIKey>  (10) 
FVWJYYTZTCVBKE-ROUWMTJPSA-N

>  <Name>  (10) 
betulin

$$$$
bicuculline
     RDKit          2D

 27 32  0  0  0  0  0  0  0  0999 V2000
    1.9536   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -1.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -2.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6456   -2.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    0.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764    1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8638    2.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    2.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892    3.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2032    3.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.1099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3768   -1.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776   -2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3288   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160   -1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3274   -1.0165    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  6
  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  1  0
 19 20  1  0
  6 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  1  0
  7  2  1  1
 13  8  1  0
 20 16  1  0
 27 22  1  0
 24  5  1  0
 17 12  1  0
M  END
>  <SMILES>  (11) 
CN1CCc2c([C@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1

>  <Index>  (11) 
11

>  <InChIKey>  (11) 
IYGYMKDQCDOMRE-ZWKOTPCHSA-N

>  <Name>  (11) 
bicuculline

$$$$
boldine
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.0442   -2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0491   -1.6140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222   -0.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    0.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1999    1.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -0.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5466   -1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150   -1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737   -0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4053    0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418   -0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1469   -1.5890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322    1.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    2.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    2.8900    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  1
 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
 19 20  1  0
 15 21  1  0
  8 22  1  0
 22 23  1  0
  7 24  1  0
 11  2  1  0
 10  5  1  0
 18  9  1  0
 18 13  1  0
M  END
>  <SMILES>  (12) 
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)O)OC)O

>  <Index>  (12) 
12

>  <InChIKey>  (12) 
LZJRNLRASBVRRX-ZDUSSCGKSA-N

>  <Name>  (12) 
boldine

$$$$
camptothecin
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
   -2.7807   -1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1205   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -1.0439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2077   -0.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3381    1.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4709    1.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6085    0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437   -0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1237    0.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -0.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783   -1.0087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0565   -0.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    0.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.2173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7389    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    2.7195    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
  7  8  1  0
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  9 10  2  0
 10 11  1  0
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 18 19  1  0
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 20 21  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 10  3  1  0
 24 12  1  0
 25  9  1  0
 22 13  1  0
 20 15  1  0
M  END
>  <SMILES>  (13) 
CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccccc4cc3Cn1c2=O

>  <Index>  (13) 
13

>  <InChIKey>  (13) 
VSJKWCGYPAHWDS-FQEVSTJZSA-N

>  <Name>  (13) 
camptothecin

$$$$
capsaicin
     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    5.9439    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775    0.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119    0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3455    0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    1.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8505    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5825    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4481    0.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1801    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1793   -0.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471   -1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2127   -0.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0791   -1.4733    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  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
M  END
>  <SMILES>  (14) 
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O

>  <Index>  (14) 
14

>  <InChIKey>  (14) 
YKPUWZUDDOIDPM-SOFGYWHQSA-N

>  <Name>  (14) 
capsaicin

$$$$
cardamonin
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -3.2936   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4266   -0.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5636   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6986   -2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -3.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684   -2.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -0.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926    0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    0.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1764    1.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    3.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    3.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    3.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374   -0.9020    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
  5  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
  8 20  1  0
  9  3  1  0
 19 14  1  0
M  END
>  <SMILES>  (15) 
COc1cc(O)cc(c1C(=O)/C=C/c1ccccc1)O

>  <Index>  (15) 
15

>  <InChIKey>  (15) 
NYSZJNUIVUBQMM-BQYQJAHWSA-N

>  <Name>  (15) 
cardamonin

$$$$
chicoric acid
     RDKit          2D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1660    1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -0.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4332   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4340   -1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316   -1.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -1.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.2510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1652   -0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308    0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628    0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276    1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4940    1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6292   -0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3612   -0.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3596    1.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4340    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    1.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316    1.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7628   -0.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4948   -0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    0.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3612    0.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3596   -1.7558    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  2  0
  6  8  1  0
  5  9  1  6
  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
 17 21  1  0
  4 22  1  0
 22 23  2  0
 22 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
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 19 14  1  0
 32 27  1  0
M  END
>  <SMILES>  (16) 
O=C(O[C@H]([C@H](C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O

>  <Index>  (16) 
16

>  <InChIKey>  (16) 
YDDGKXBLOXEEMN-IABMMNSOSA-N

>  <Name>  (16) 
chicoric acid

$$$$
chrysophanol
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.2808    1.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4152    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -1.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -0.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1832    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    2.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0488    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808   -1.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128   -1.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152    1.1563    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  2  0
  7  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
 15 17  2  0
 17 18  1  0
 18 19  2  0
  8  2  1  0
 19 11  1  0
 13  6  1  0
M  END
>  <SMILES>  (17) 
Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1

>  <Index>  (17) 
17

>  <InChIKey>  (17) 
LQGUBLBATBMXHT-UHFFFAOYSA-N

>  <Name>  (17) 
chrysophanol

$$$$
cytidine
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.3877    0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213   -0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    0.3336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2091    1.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    1.8328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    1.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    1.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107   -0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3161   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    0.2418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017   -2.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -1.8298    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
  6  7  2  0
  7  8  1  0
  9  3  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
 11 16  1  6
 10 17  1  6
  7  1  1  0
 13  9  1  0
M  END
>  <SMILES>  (18) 
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

>  <Index>  (18) 
18

>  <InChIKey>  (18) 
UHDGCWIWMRVCDJ-XVFCMESISA-N

>  <Name>  (18) 
cytidine

$$$$
daidzein
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.9213    1.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893    1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1877   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557   -0.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115   -1.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    1.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1419    0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8755   -1.6548    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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  7  2  1  0
 13  8  1  0
 18 11  1  0
M  END
>  <SMILES>  (19) 
Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O

>  <Index>  (19) 
19

>  <InChIKey>  (19) 
ZQSIJRDFPHDXIC-UHFFFAOYSA-N

>  <Name>  (19) 
daidzein

$$$$
(-)-dehydrocostuslactone
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   -2.6994   -0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    1.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8564    1.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8774   -2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3180   -0.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6946    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456    1.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944    2.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -0.0940    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
  3  5  1  0
  6  5  1  6
  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  0
 13 14  1  1
 14 15  2  0
 14 16  1  0
 16 17  1  0
  7  2  1  0
 12 17  1  1
 13  6  1  0
M  END
>  <SMILES>  (20) 
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H]1[C@@H]2C(=C)CC1

>  <Index>  (20) 
20

>  <InChIKey>  (20) 
NETSQGRTUNRXEO-XUXIUFHCSA-N

>  <Name>  (20) 
(-)-dehydrocostuslactone

$$$$
(-)-eburnamonine
     RDKit          2D

 22 26  0  0  0  0  0  0  0  0999 V2000
   -3.1727   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049    0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3085   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3121   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -2.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801   -1.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2913   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    0.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    2.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -1.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8269    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6521    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571    1.9816    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
  8  7  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 15 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 13  3  1  0
 22 14  1  0
  8  3  1  0
 16  9  2  0
 18  7  1  0
M  END
>  <SMILES>  (21) 
CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1

>  <Index>  (21) 
21

>  <InChIKey>  (21) 
WYJAPUKIYAZSEM-MOPGFXCFSA-N

>  <Name>  (21) 
(-)-eburnamonine

$$$$
ellipticine
     RDKit          2D

 19 22  0  0  0  0  0  0  0  0999 V2000
   -0.5319   -1.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -0.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615   -0.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239    0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3919    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247    1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    0.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -0.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6925   -1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867   -1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765   -0.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777    0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    1.0519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5223    2.2471    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
 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
  9 19  1  0
 11  2  1  0
 17 12  1  0
  8  3  1  0
 18 10  1  0
M  END
>  <SMILES>  (22) 
Cc1c2cnccc2c(c2c1c1ccccc1[nH]2)C

>  <Index>  (22) 
22

>  <InChIKey>  (22) 
CTSPAMFJBXKSOY-UHFFFAOYSA-N

>  <Name>  (22) 
ellipticine

$$$$
ergosterol
     RDKit          2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.3082    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4410    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762    0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786    1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9746   -0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096    1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920   -1.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7596   -0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482    0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1158    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4056    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738   -1.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -0.5472    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  6
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  1  6
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 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
 24 25  1  0
 25 26  1  0
 25 27  1  6
 22 28  1  6
 14 29  1  6
 14 10  1  0
 18 13  1  0
 22 17  1  0
 26 21  1  0
M  END
>  <SMILES>  (23) 
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C

>  <Index>  (23) 
23

>  <InChIKey>  (23) 
DNVPQKQSNYMLRS-APGDWVJJSA-N

>  <Name>  (23) 
ergosterol

$$$$
esculetin
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.0667   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971    0.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995    0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -1.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -1.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3989    0.9212    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
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  9 12  1  0
  8 13  1  0
 11  1  1  0
 11  6  1  0
M  END
>  <SMILES>  (24) 
C1=CC(=O)OC2=CC(=C(C=C21)O)O

>  <Index>  (24) 
24

>  <InChIKey>  (24) 
ILEDWLMCKZNDJK-UHFFFAOYSA-N

>  <Name>  (24) 
esculetin

$$$$
eucalyptol
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
   -0.9226   -1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -1.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1408    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6032    0.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -0.3739    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
  6 10  1  0
  2 11  1  0
  7  2  1  0
  9  3  1  0
M  END
>  <SMILES>  (25) 
CC1(C2CCC(O1)(CC2)C)C

>  <Index>  (25) 
25

>  <InChIKey>  (25) 
WEEGYLXZBRQIMU-UHFFFAOYSA-N

>  <Name>  (25) 
eucalyptol

$$$$
fastigillin B
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.3180   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856   -2.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5092   -1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8990   -0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    1.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120   -0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758    0.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1276   -0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020   -0.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -1.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -3.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5754    1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    1.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746    1.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272    3.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8828    2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0624    4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    0.5689    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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  2  0
 12 14  1  0
 15 14  1  1
 15 16  1  0
 16 17  1  1
 11 18  1  1
  9 19  1  6
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  3
 23 24  1  0
 23 25  1  0
  8 26  1  1
 16  2  1  0
  8  3  1  0
 15 10  1  0
M  END
>  <SMILES>  (26) 
C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C

>  <Index>  (26) 
26

>  <InChIKey>  (26) 
DLISCHVYLYGCNV-HJDABSCOSA-N

>  <Name>  (26) 
fastigillin B

$$$$
formononetin
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -4.5475    1.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8155    1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    0.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483   -0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -0.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509   -1.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5165   -1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485    1.2755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149   -1.7217    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  2  0
 10 11  1  0
 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
  8  3  1  0
 14  9  1  0
 19 12  1  0
M  END
>  <SMILES>  (27) 
COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O

>  <Index>  (27) 
27

>  <InChIKey>  (27) 
HKQYGTCOTHHOMP-UHFFFAOYSA-N

>  <Name>  (27) 
formononetin

$$$$
gelcohol
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.1700    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1700    1.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1696   -0.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -1.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6704   -1.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -0.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    1.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5966    1.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4434    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0908   -0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -1.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0744   -0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -1.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6976   -0.1359    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  6
  4  6  1  0
  6  7  1  0
  8  7  1  1
  9  8  1  1
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
  8 19  1  0
 19 20  1  0
  9  3  1  0
 13 10  1  0
 20  8  1  0
M  END
>  <SMILES>  (28) 
CO[C@@H]1[C@H](O)CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2

>  <Index>  (28) 
28

>  <InChIKey>  (28) 
CEVCTNCUIVEQOY-JQOWZUPLSA-N

>  <Name>  (28) 
gelcohol

$$$$
gibberellic acid
     RDKit          2D

 25 29  0  0  0  0  0  0  0  0999 V2000
   -2.0034    1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    0.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -0.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6016   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400    0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2032    0.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7626   -0.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386   -1.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -1.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634   -0.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -2.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5008    1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610    1.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    2.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4392    0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9294    0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630    1.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    0.8947    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  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
>  <SMILES>  (29) 
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

>  <Index>  (29) 
29

>  <InChIKey>  (29) 
IXORZMNAPKEEDV-OBDJNFEBSA-N

>  <Name>  (29) 
gibberellic acid

$$$$
ginkgotoxin
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.7283   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8641   -0.3143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9963   -0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1321   -0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    2.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7285    1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5963    0.6981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5999   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7357   -0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -1.8051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -0.7989    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
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 10 13  1  0
 11  4  1  0
M  END
>  <SMILES>  (30) 
COCc1c(CO)cnc(c1O)C

>  <Index>  (30) 
30

>  <InChIKey>  (30) 
SVINQHQHARVZFF-UHFFFAOYSA-N

>  <Name>  (30) 
ginkgotoxin

$$$$
harmalol
     RDKit          2D

 15 17  0  0  0  0  0  0  0  0999 V2000
   -3.3452    0.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800   -1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    1.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982    0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454   -0.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -0.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854    1.6589    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
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
  2  7  1  0
 14  5  1  0
  9 14  2  0
M  END
>  <SMILES>  (31) 
OC=1C=CC2=C(C1)NC=3C(=NCCC23)C

>  <Index>  (31) 
31

>  <InChIKey>  (31) 
RHVPEFQDYMMNSY-UHFFFAOYSA-N

>  <Name>  (31) 
harmalol

$$$$
himbacine
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.4665   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995   -0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305   -2.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8675   -0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -0.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7365    0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355   -0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275    0.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395    1.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415    2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    2.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    2.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615   -0.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965   -0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011   -1.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -0.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   -2.2426    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
  6  9  1  1
  9 10  2  0
 11 10  1  6
 11 12  1  0
 12 13  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  2  0
 21 25  1  1
  7  2  1  0
 20 11  1  0
 17 12  1  0
 23 19  1  0
M  END
>  <SMILES>  (32) 
C[C@H]1CCC[C@@H](N1C)/C=C/[C@@H]2[C@H]3CCCC[C@@H]3C[C@H]4[C@@H]2[C@@H](OC4=O)C

>  <Index>  (32) 
32

>  <InChIKey>  (32) 
FMPNFDSPHNUFOS-LPJDIUFZSA-N

>  <Name>  (32) 
himbacine

$$$$
hispanolone
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.4679    1.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969    1.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    2.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539    2.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8675    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691   -0.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685   -0.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -1.0572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -3.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0043   -1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3387   -0.5982    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  0
  5  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  6
 12 15  1  6
 12 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 11 23  1  1
 13  2  1  0
 22 18  1  0
 11  4  1  0
M  END
>  <SMILES>  (33) 
O=C1C[C@H]2C(C)(C)CCC[C@@]2([C@@]([C@@H]1C)(O)CCc1cocc1)C

>  <Index>  (33) 
33

>  <InChIKey>  (33) 
UVKYPKNCQJIGKV-PEFDPPPMSA-N

>  <Name>  (33) 
hispanolone

$$$$
4-ipomeanol
     RDKit          2D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -3.1940    0.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2698    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    1.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -0.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262   -0.9921    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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 11  7  1  0
M  END
>  <SMILES>  (34) 
CC(CCC(=O)C1=COC=C1)O

>  <Index>  (34) 
34

>  <InChIKey>  (34) 
RJYQLMILDVERHH-UHFFFAOYSA-N

>  <Name>  (34) 
4-ipomeanol

$$$$
isophorone
     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.7298    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    0.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8674    0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344    1.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -0.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018   -0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668   -0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6460   -1.6115    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  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  8  2  1  0
M  END
>  <SMILES>  (35) 
CC1=CC(=O)CC(C1)(C)C

>  <Index>  (35) 
35

>  <InChIKey>  (35) 
HJOVHMDZYOCNQW-UHFFFAOYSA-N

>  <Name>  (35) 
isophorone

$$$$
kanamycin
     RDKit          2D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.1785    0.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777   -0.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4457   -0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    0.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137    1.9989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    4.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809    3.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159    5.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    2.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105   -2.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441   -2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4215   -1.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199   -2.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551   -3.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4239   -4.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -4.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -1.0025    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  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  6
  3 21  1  1
 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  6
 28 29  1  0
 25 30  1  1
 24 31  1  6
 23 32  1  1
  2 33  1  6
  6  1  1  0
 14  9  1  0
 27 22  1  0
M  END
>  <SMILES>  (36) 
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

>  <Index>  (36) 
36

>  <InChIKey>  (36) 
SBUJHOSQTJFQJX-NOAMYHISSA-N

>  <Name>  (36) 
kanamycin

$$$$
khellin
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.0517   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    1.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -1.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -1.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -2.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291   -0.8598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -0.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    0.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4099    1.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    2.4470    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
 10 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 16 17  2  0
  7 18  1  0
 18 19  1  0
 12  2  1  0
 11  6  1  0
 17  8  1  0
M  END
>  <SMILES>  (37) 
CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC

>  <Index>  (37) 
37

>  <InChIKey>  (37) 
HSMPDPBYAYSOBC-UHFFFAOYSA-N

>  <Name>  (37) 
khellin

$$$$
lonchocarpic acid
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0106   -2.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -2.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -1.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7442   -0.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098   -1.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -0.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450    0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -0.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -1.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -2.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198   -0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -2.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1854   -2.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7190    0.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846    0.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    0.9767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802    1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    3.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    3.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    1.4125    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  1  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
 13 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
 19 22  1  0
 15 23  1  0
 23 24  2  0
 23 25  1  0
 10 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
  7 31  1  0
  7 32  1  0
 12  3  1  0
 21 16  1  0
  9  4  1  0
 25 11  1  0
M  END
>  <SMILES>  (38) 
COc1c2C=CC(Oc2c(c2c1c(O)c(c1ccc(cc1)O)c(=O)o2)CC=C(C)C)(C)C

>  <Index>  (38) 
38

>  <InChIKey>  (38) 
QKTFIWUHGFCLHF-UHFFFAOYSA-N

>  <Name>  (38) 
lonchocarpic acid

$$$$
luteolin
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.9593   -0.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0929   -0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0921    0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2257    1.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249    2.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3601    0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -0.5709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -2.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1031   -0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -0.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335   -2.0745    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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 10 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
 17 21  1  0
  8  2  1  0
 19 14  1  0
 12  6  1  0
M  END
>  <SMILES>  (39) 
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O

>  <Index>  (39) 
39

>  <InChIKey>  (39) 
IQPNAANSBPBGFQ-UHFFFAOYSA-N

>  <Name>  (39) 
luteolin

$$$$
madecassic acid
     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
   -2.3376    3.6231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9930    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330    1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    2.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    1.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950    0.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3608   -0.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6298   -0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010    1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    2.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    1.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308    0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -1.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -1.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    0.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -0.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716   -1.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -1.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -3.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5728   -3.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4356   -1.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -4.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3028   -1.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -0.5811    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  6
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  6
 12 14  1  0
 14 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  1  1
 20 22  1  0
 22 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  0
 29 30  1  0
 28 31  1  1
 24 32  1  6
 32 33  2  0
 32 34  1  0
 15 35  1  6
 10 36  1  6
 11  3  1  0
 20 15  1  0
 30 24  1  0
 16 10  1  0
 25 19  1  1
M  END
>  <SMILES>  (40) 
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C

>  <Index>  (40) 
40

>  <InChIKey>  (40) 
PRAUVHZJPXOEIF-AOLYGAPISA-N

>  <Name>  (40) 
madecassic acid

$$$$
magnolin
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.4883    4.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6225    4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6243    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    1.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895    2.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8923    1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6901    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2887   -0.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6201   -1.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239   -4.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8897   -4.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7577   -1.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -1.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -3.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231   -2.5109    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  1  0
 11  5  1  1
 11 12  1  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  1  0
 18 19  1  1
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 24 29  1  0
 29 30  1  0
  8  3  1  0
 15 11  1  0
 26 19  1  0
 18 14  1  0
M  END
>  <SMILES>  (41) 
COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC

>  <Index>  (41) 
41

>  <InChIKey>  (41) 
MFIHSKBTNZNJIK-RZTYQLBFSA-N

>  <Name>  (41) 
magnolin

$$$$
medicarpin
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.9288    2.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    2.5853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432    1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1596    0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376    0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4134   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4086   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -1.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -1.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1822    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -1.9777    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
 10  9  1  6
 10 11  1  0
 11 12  1  6
 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
  8  3  1  0
 15 10  1  0
 11  6  1  0
 19 14  1  0
M  END
>  <SMILES>  (42) 
COc1ccc2c(c1)O[C@@H]1[C@H]2COc2c1ccc(c2)O

>  <Index>  (42) 
42

>  <InChIKey>  (42) 
NSRJSISNDPOJOP-BBRMVZONSA-N

>  <Name>  (42) 
medicarpin

$$$$
methyl jasmonate
     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.4463    3.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    2.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    1.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987   -1.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -1.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905   -0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -1.6964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -0.7010    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
  6  5  1  1
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  7 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 10  6  1  0
M  END
>  <SMILES>  (43) 
CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)OC

>  <Index>  (43) 
43

>  <InChIKey>  (43) 
GEWDNTWNSAZUDX-WQMVXFAESA-N

>  <Name>  (43) 
methyl jasmonate

$$$$
neohesperidine
     RDKit          2D

 43 47  0  0  0  0  0  0  0  0999 V2000
    5.8161   -1.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -1.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869   -1.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   -1.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -1.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6931   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1713   -1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -1.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381   -0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1749    1.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363   -1.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355   -2.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5009   -3.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3671   -2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3679   -1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -1.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2347   -1.2219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2331   -3.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0995   -2.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2975    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391   -0.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0275    0.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2753    1.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5357    0.6059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    1.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    2.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    3.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1927    3.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    2.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    1.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    3.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045    4.9071    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  1
  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  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 11 19  1  6
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 22 26  1  0
 26 27  1  0
  5 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 29 32  1  1
 28 33  1  6
 34 33  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 39 42  1  1
 38 43  1  6
 30  3  1  0
 40 34  1  0
 17  7  1  0
 24 19  1  0
 15  9  2  0
M  END
>  <SMILES>  (44) 
OC[C@H]1O[C@@H](Oc2cc3O[C@@H](CC(=O)c3c(c2)O)c2ccc(c(c2)O)OC)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

>  <Index>  (44) 
44

>  <InChIKey>  (44) 
ARGKVCXINMKCAZ-UZRWAPQLSA-N

>  <Name>  (44) 
neohesperidine

$$$$
pleurotin
     RDKit          2D

 26 31  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <SMILES>  (45) 
C[C@H]1CO[C@@H]2[C@]34[C@@H]([C@H]1CC3)CC[C@H]1[C@H]4[C@H](C3=C2C(=O)C=CC3=O)OC1=O

>  <Index>  (45) 
45

>  <InChIKey>  (45) 
QCPDBEXGCHOIDE-ZPUAQPQFSA-N

>  <Name>  (45) 
pleurotin

$$$$
pomiferin
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
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 24  6  1  0
 31  7  1  0
 23  9  1  0
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M  END
>  <SMILES>  (46) 
CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2

>  <Index>  (46) 
46

>  <InChIKey>  (46) 
GHCZYXUOYFOXIP-UHFFFAOYSA-N

>  <Name>  (46) 
pomiferin

$$$$
pseudoyohimbine
     RDKit          2D

 26 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <SMILES>  (47) 
COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1

>  <Index>  (47) 
47

>  <InChIKey>  (47) 
BLGXFZZNTVWLAY-AECJZGCLSA-N

>  <Name>  (47) 
pseudoyohimbine

$$$$
pubescine
     RDKit          2D

 28 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <SMILES>  (48) 
COc1ccc2c(c1)[nH]c1c2CCN2[C@H]1C[C@H]1[C@@H](C2)[C@H](C)OC=C1C(=O)OC

>  <Index>  (48) 
48

>  <InChIKey>  (48) 
KXEMQEGRZWUKJS-RURTYGRKSA-N

>  <Name>  (48) 
pubescine

$$$$
quinidine
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <SMILES>  (49) 
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O

>  <Index>  (49) 
49

>  <InChIKey>  (49) 
LOUPRKONTZGTKE-LHHVKLHASA-N

>  <Name>  (49) 
quinidine

$$$$
raffinose
     RDKit          2D

 34 36  0  0  0  0  0  0  0  0999 V2000
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  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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M  END
>  <SMILES>  (50) 
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O

>  <Index>  (50) 
50

>  <InChIKey>  (50) 
MUPFEKGTMRGPLJ-ZQSKZDJDSA-N

>  <Name>  (50) 
raffinose

$$$$
rosmarinic acid
     RDKit          2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.3276   -2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
  5  6  2  0
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M  END
>  <SMILES>  (51) 
C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O

>  <Index>  (51) 
51

>  <InChIKey>  (51) 
DOUMFZQKYFQNTF-WUTVXBCWSA-N

>  <Name>  (51) 
rosmarinic acid

$$$$
rottlerin
     RDKit          2D

 38 41  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  0
  2  3  1  0
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 31 32  2  0
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 15  8  1  0
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M  END
>  <SMILES>  (52) 
O=C(c1c(O)c(Cc2c(O)c(C)c(c(c2O)C(=O)C)O)c(c2c1OC(C)(C)C=C2)O)/C=C/c1ccccc1

>  <Index>  (52) 
52

>  <InChIKey>  (52) 
DEZFNHCVIZBHBI-ZHACJKMWSA-N

>  <Name>  (52) 
rottlerin

$$$$
stictic acid
     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
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 16  7  1  0
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M  END
>  <SMILES>  (53) 
COc1cc(C)c2c(c1C=O)Oc1c(OC2=O)c(C)c(c2c1[C@@H](O)OC2=O)O

>  <Index>  (53) 
53

>  <InChIKey>  (53) 
SKCUFZLDTAYNBZ-IBGZPJMESA-N

>  <Name>  (53) 
stictic acid

$$$$
streptonigrin
     RDKit          2D

 37 40  0  0  0  0  0  0  0  0999 V2000
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>  <Name>  (54) 
streptonigrin

$$$$
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     RDKit          2D

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>  <SMILES>  (55) 
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>  <Index>  (55) 
55

>  <InChIKey>  (55) 
QJVXKWHHAMZTBY-GCPOEHJPSA-N

>  <Name>  (55) 
syringin

$$$$
tanshinone IIA
     RDKit          2D

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>  <SMILES>  (56) 
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>  <Index>  (56) 
56

>  <InChIKey>  (56) 
HYXITZLLTYIPOF-UHFFFAOYSA-N

>  <Name>  (56) 
tanshinone IIA

$$$$
trans-nerolidol
     RDKit          2D

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>  <SMILES>  (57) 
CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C

>  <Index>  (57) 
57

>  <InChIKey>  (57) 
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>  <Name>  (57) 
trans-rerolidol

$$$$
uracil
     RDKit          2D

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>  <SMILES>  (58) 
C1=CNC(=O)NC1=O

>  <Index>  (58) 
58

>  <InChIKey>  (58) 
ISAKRJDGNUQOIC-UHFFFAOYSA-N

>  <Name>  (58) 
uracil

$$$$
