C[C@H](NC(=O)NCCc1ccccn1)c1ccc(F)cc1Cl
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3203   -1.4534   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.2499    0.4568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7281   -0.7322    0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -1.5176    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -2.6410    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.8726    0.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -1.4493    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.2783   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    0.1560   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    0.4021   -2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    1.7189   -2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    2.7553   -1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    2.4294   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    1.1611   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.3041    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    1.0796    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    1.9751    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    1.4974    2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9437    2.3562    2.4837 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.1429    2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.7573    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -2.4291    2.1450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  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
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14  9  1  0
 21 15  1  0
M  END
>  <_Model>  (1) 
0

>  <_Energy>  (1) 
0

$$$$
C[C@H](NC(=O)NCCc1ccccn1)c1ccc(F)cc1Cl
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3203   -1.4534   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.2499    0.4568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7281   -0.7322    0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -1.5176    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -2.6410    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.8726    0.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -1.4493    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.2783   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    0.1560   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    0.4021   -2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    1.7189   -2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    2.7553   -1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    2.4294   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    1.1611   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.3041    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    1.0796    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    1.9751    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    1.4974    2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9437    2.3562    2.4837 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.1429    2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.7573    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -2.4291    2.1450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  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
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14  9  1  0
 21 15  1  0
M  END
>  <_Model>  (2) 
0

>  <_Energy>  (2) 
0

$$$$
C[C@H](NC(=O)NCCc1ccccn1)c1ccc(F)cc1Cl
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3203   -1.4534   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.2499    0.4568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7281   -0.7322    0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -1.5176    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -2.6410    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.8726    0.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -1.4493    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.2783   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    0.1560   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    0.4021   -2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    1.7189   -2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    2.7553   -1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    2.4294   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    1.1611   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.3041    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    1.0796    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    1.9751    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    1.4974    2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9437    2.3562    2.4837 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.1429    2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.7573    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -2.4291    2.1450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  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
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14  9  1  0
 21 15  1  0
M  END
>  <_Model>  (3) 
0

>  <_Energy>  (3) 
0

$$$$
C[C@H](NC(=O)NCCc1ccccn1)c1ccc(F)cc1Cl
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3203   -1.4534   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.2499    0.4568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7281   -0.7322    0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -1.5176    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -2.6410    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.8726    0.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -1.4493    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.2783   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    0.1560   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    0.4021   -2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    1.7189   -2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    2.7553   -1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    2.4294   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    1.1611   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.3041    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    1.0796    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    1.9751    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    1.4974    2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9437    2.3562    2.4837 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.1429    2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.7573    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -2.4291    2.1450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  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
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14  9  1  0
 21 15  1  0
M  END
>  <_Model>  (4) 
0

>  <_Energy>  (4) 
0

$$$$
C[C@H](NC(=O)NCCc1ccccn1)c1ccc(F)cc1Cl
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.3203   -1.4534   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -1.2499    0.4568 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7281   -0.7322    0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -1.5176    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -2.6410    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   -0.8726    0.9484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -1.4493    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925   -1.2783   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    0.1560   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153    0.4021   -2.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307    1.7189   -2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706    2.7553   -1.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    2.4294   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783    1.1611   -0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -0.3041    1.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    1.0796    0.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749    1.9751    1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    1.4974    2.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9437    2.3562    2.4837 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.1429    2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144   -0.7573    1.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -2.4291    2.1450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  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
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 14  9  1  0
 21 15  1  0
M  END
>  <_Model>  (5) 
0

>  <_Energy>  (5) 
0

$$$$
C[C@@H](CCc1cccc(F)c1)C(=O)Nc1ccncc1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6439    1.0145    3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.5155    2.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465   -0.9102    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.9746    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.7166   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.4879   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.7546   -2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.1828   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -1.3857   -2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -2.2835   -3.2428 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -1.6622   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.5453    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.6306    2.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    0.4493    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.4003   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    0.4188   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    0.3620   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    0.2895   -2.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    0.2727   -2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    0.3235   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11  5  1  0
 20 15  1  0
M  END
>  <_Model>  (6) 
0

>  <_Energy>  (6) 
0

$$$$
C[C@@H](CCc1cccc(F)c1)C(=O)Nc1ccncc1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6439    1.0145    3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.5155    2.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465   -0.9102    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.9746    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.7166   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.4879   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.7546   -2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.1828   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -1.3857   -2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -2.2835   -3.2428 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -1.6622   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.5453    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.6306    2.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    0.4493    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.4003   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    0.4188   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    0.3620   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    0.2895   -2.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    0.2727   -2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    0.3235   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11  5  1  0
 20 15  1  0
M  END
>  <_Model>  (7) 
0

>  <_Energy>  (7) 
0

$$$$
C[C@@H](CCc1cccc(F)c1)C(=O)Nc1ccncc1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6439    1.0145    3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.5155    2.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465   -0.9102    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.9746    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.7166   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.4879   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.7546   -2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.1828   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -1.3857   -2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -2.2835   -3.2428 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -1.6622   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.5453    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.6306    2.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    0.4493    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.4003   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    0.4188   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    0.3620   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    0.2895   -2.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    0.2727   -2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    0.3235   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11  5  1  0
 20 15  1  0
M  END
>  <_Model>  (8) 
0

>  <_Energy>  (8) 
0

$$$$
C[C@@H](CCc1cccc(F)c1)C(=O)Nc1ccncc1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6439    1.0145    3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.5155    2.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465   -0.9102    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.9746    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.7166   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.4879   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.7546   -2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.1828   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -1.3857   -2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -2.2835   -3.2428 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -1.6622   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.5453    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.6306    2.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    0.4493    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.4003   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    0.4188   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    0.3620   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    0.2895   -2.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    0.2727   -2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    0.3235   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11  5  1  0
 20 15  1  0
M  END
>  <_Model>  (9) 
0

>  <_Energy>  (9) 
0

$$$$
C[C@@H](CCc1cccc(F)c1)C(=O)Nc1ccncc1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6439    1.0145    3.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    0.5155    2.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465   -0.9102    1.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.9746    1.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -0.7166   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.4879   -0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3633    0.7546   -2.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786   -0.1828   -3.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -1.3857   -2.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -2.2835   -3.2428 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5516   -1.6622   -1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.5453    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8363    0.6306    2.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798    0.4493    0.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.4003   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4405    0.4188   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    0.3620   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3798    0.2895   -2.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    0.2727   -2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9899    0.3235   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 11  5  1  0
 20 15  1  0
M  END
>  <_Model>  (10) 
0

>  <_Energy>  (10) 
0

$$$$
O=C(/C=C/c1ccccc1)c1c([O-])[nH]c(=O)n(CCc2ccccc2)c1=O
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.7120    1.9725    1.5232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452    0.8303    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0824    0.4278    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232    1.2681    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3808    0.9142   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9246   -0.3755   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1364   -0.6746   -0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8244    0.3160   -1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3031    1.6070   -1.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0902    1.9057   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681   -0.1983    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0229   -1.4773    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -2.1288    1.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203   -2.3428    1.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -2.0504    1.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2058   -2.9233    1.6571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320   -0.7294    1.2481 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230   -0.3555    1.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4821   -0.6236   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950   -0.1467   -0.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -1.0128   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859   -0.5588   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5155    0.7642   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    1.6351   -1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    1.1828   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    0.1966    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180    1.2766    0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 17 26  1  0
 26 27  2  0
 10  5  1  0
 26 11  1  0
 25 20  1  0
M  CHG  1  13  -1
M  END
>  <_Model>  (11) 
0

>  <_Energy>  (11) 
0

$$$$
C[C@@H]1Nc2ncnn2[C@@H](c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)Nc1ccccc1
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.7596    2.9499    1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.3742    1.4472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5610    3.4960    1.4156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    3.3970    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7626    4.1937    0.7665 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6073    3.6204   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    2.5050   -0.7328 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688    2.3669   -0.1148 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0496    1.2618   -0.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5868   -0.0436    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545   -1.2136   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0039   -2.4362   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -2.4998    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -3.7800    1.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457   -4.7692    1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -3.7973    2.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447   -1.3498    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -0.1310    1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3835    1.6620    0.0736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2960    0.4461    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -0.1144    1.0930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474    0.0627   -1.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -1.0900   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -2.0855   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -3.2053   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -3.3424   -2.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -2.3583   -3.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -1.2376   -2.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  1  0
 17 18  2  0
  9 19  1  0
 19 20  1  1
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 19  2  1  0
 28 23  1  0
  8  4  1  0
 18 10  1  0
M  CHG  2  14   1  16  -1
M  END
>  <_Model>  (12) 
0

>  <_Energy>  (12) 
0

$$$$
CC(C)([C@@H](O)CC1CCC1)[NH+]1CCCCCC1
     RDKit          3D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.2235    1.3693   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1900    0.1135   -1.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4852   -1.0500   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -0.3451   -0.0131 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2184   -1.2274    0.9053 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -1.0471   -0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026   -1.0170    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0276    0.3421    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.4549    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -1.5453   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.4089   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    0.4994   -0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617   -0.3943   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216   -0.3146    1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394    1.0548    1.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    1.3104    2.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    1.5582    0.7616 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  1
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 10  7  1  0
 17 11  1  0
M  CHG  1  11   1
M  END
>  <_Model>  (13) 
0

>  <_Energy>  (13) 
0

$$$$
COc1ccccc1CCC(=O)c1cccc(F)c1
     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.6826    1.3551    2.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    0.6543    1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.3099    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -0.6934    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -1.6989    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -2.3306   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.9568   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -0.9428   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -0.5745   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.3118   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -0.8143   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -1.3162   -2.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    0.3095   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    1.0646    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    2.1127    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    2.4117    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    1.6638   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.9552   -1.1623 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    0.6207   -1.1388 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  8  3  1  0
 19 13  1  0
M  END
>  <_Model>  (14) 
0

>  <_Energy>  (14) 
0

$$$$
COc1ccccc1CCC(=O)c1cccc(F)c1
     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -1.6826    1.3551    2.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575    0.6543    1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342   -0.3099    0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -0.6934    1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2167   -1.6989    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -2.3306   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -1.9568   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -0.9428   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6585   -0.5745   -1.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.3118   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8153   -0.8143   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1876   -1.3162   -2.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6021    0.3095   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    1.0646    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    2.1127    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    2.4117    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997    1.6638   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.9552   -1.1623 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435    0.6207   -1.1388 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
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  8  3  1  0
 19 13  1  0
M  END
>  <_Model>  (15) 
0

>  <_Energy>  (15) 
0

$$$$
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.7545    2.4557    2.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    1.7299    1.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0479    0.3364    1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.5527    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.2118   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.2005   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.5307   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.8824    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8991    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -2.2906    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.6200    3.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.1524    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    3.0160   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.5034    0.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.7689   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.5011   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.5917    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3681    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.3271    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -2.5367    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -2.7759    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.2666    1.1389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -1.8164    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    0.8690   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.7577   -3.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.1557   -3.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.9743   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.0287   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9  4  1  0
 28 16  1  0
 23 17  1  0
M  END
>  <_Model>  (16) 
0

>  <_Energy>  (16) 
0

$$$$
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.7545    2.4557    2.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    1.7299    1.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0479    0.3364    1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.5527    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.2118   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.2005   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.5307   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.8824    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8991    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -2.2906    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.6200    3.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.1524    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    3.0160   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.5034    0.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.7689   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.5011   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.5917    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3681    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.3271    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -2.5367    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -2.7759    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.2666    1.1389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -1.8164    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    0.8690   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.7577   -3.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.1557   -3.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.9743   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.0287   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9  4  1  0
 28 16  1  0
 23 17  1  0
M  END
>  <_Model>  (17) 
0

>  <_Energy>  (17) 
0

$$$$
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.7545    2.4557    2.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    1.7299    1.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0479    0.3364    1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.5527    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.2118   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.2005   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.5307   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.8824    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8991    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -2.2906    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.6200    3.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.1524    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    3.0160   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.5034    0.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.7689   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.5011   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.5917    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3681    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.3271    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -2.5367    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -2.7759    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.2666    1.1389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -1.8164    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    0.8690   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.7577   -3.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.1557   -3.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.9743   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.0287   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9  4  1  0
 28 16  1  0
 23 17  1  0
M  END
>  <_Model>  (18) 
0

>  <_Energy>  (18) 
0

$$$$
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.7545    2.4557    2.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    1.7299    1.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0479    0.3364    1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.5527    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.2118   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.2005   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.5307   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.8824    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8991    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -2.2906    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.6200    3.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.1524    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    3.0160   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.5034    0.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.7689   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.5011   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.5917    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3681    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.3271    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -2.5367    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -2.7759    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.2666    1.1389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -1.8164    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    0.8690   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.7577   -3.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.1557   -3.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.9743   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.0287   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9  4  1  0
 28 16  1  0
 23 17  1  0
M  END
>  <_Model>  (19) 
0

>  <_Energy>  (19) 
0

$$$$
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.7545    2.4557    2.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    1.7299    1.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0479    0.3364    1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.5527    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.2118   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.2005   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.5307   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.8824    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8991    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -2.2906    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.6200    3.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.1524    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    3.0160   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.5034    0.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.7689   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.5011   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.5917    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3681    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.3271    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -2.5367    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -2.7759    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.2666    1.1389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -1.8164    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    0.8690   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.7577   -3.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.1557   -3.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.9743   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.0287   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9  4  1  0
 28 16  1  0
 23 17  1  0
M  END
>  <_Model>  (20) 
0

>  <_Energy>  (20) 
0

$$$$
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.7545    2.4557    2.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    1.7299    1.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0479    0.3364    1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.5527    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.2118   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.2005   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.5307   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.8824    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8991    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -2.2906    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.6200    3.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.1524    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    3.0160   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.5034    0.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.7689   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.5011   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.5917    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3681    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.3271    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -2.5367    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -2.7759    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.2666    1.1389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -1.8164    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    0.8690   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.7577   -3.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.1557   -3.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.9743   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.0287   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9  4  1  0
 28 16  1  0
 23 17  1  0
M  END
>  <_Model>  (21) 
0

>  <_Energy>  (21) 
0

$$$$
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.7545    2.4557    2.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    1.7299    1.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0479    0.3364    1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.5527    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.2118   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.2005   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.5307   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.8824    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8991    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -2.2906    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.6200    3.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.1524    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    3.0160   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.5034    0.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.7689   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.5011   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.5917    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3681    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.3271    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -2.5367    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -2.7759    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.2666    1.1389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -1.8164    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    0.8690   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.7577   -3.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.1557   -3.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.9743   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.0287   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9  4  1  0
 28 16  1  0
 23 17  1  0
M  END
>  <_Model>  (22) 
0

>  <_Energy>  (22) 
0

$$$$
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1(c2cccc(Cl)c2)CCOCC1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.7545    2.4557    2.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117    1.7299    1.7046 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0479    0.3364    1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316   -0.5527    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.2118   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228   -1.2005   -0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8077   -2.5307   -0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.8824    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6028   -1.8991    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -2.2906    2.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -2.6200    3.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1233    2.1524    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    3.0160   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.5034    0.6663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    1.7689   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782    0.5011   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -0.5917    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157   -0.3681    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -1.3271    1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076   -2.5367    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7502   -2.7759    1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -4.2666    1.1389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -1.8164    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    0.8690   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6216    1.7577   -3.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    1.1557   -3.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.9743   -3.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.0287   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  3  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9  4  1  0
 28 16  1  0
 23 17  1  0
M  END
>  <_Model>  (23) 
0

>  <_Energy>  (23) 
0

$$$$
C[C@@H]1c2ccccc2CCN1C(=O)NC[C@H]1CCCN(c2ncccn2)C1
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.9001   -1.2145    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -0.5602    0.3162 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7092    0.7646   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9712    0.7674   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604    1.9610   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    3.1692   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    3.1858   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    1.9929    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    2.0352    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    0.7797    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -0.4203    0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -1.4987    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345   -2.5883    0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -1.2573    0.7729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028   -2.2383    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -2.3839   -1.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0510   -3.2777   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -2.5073   -1.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -1.1374   -1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857   -0.3523   -1.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0496    0.7402   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1510    1.2682    0.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9965    2.3221    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817    2.8802    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7079    2.2847    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    1.2225   -0.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9874   -1.0358   -1.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 16 15  1  1
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 11  2  1  0
 27 16  1  0
  8  3  1  0
 26 21  1  0
M  END
>  <_Model>  (24) 
0

>  <_Energy>  (24) 
0

$$$$
Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(C)c1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -7.7216    0.2718   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274    0.3310   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5980    0.1003    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031    0.1253    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.3695   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    0.4077   -0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    0.2174    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -0.0278    1.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    0.3833    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.0352    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    0.3448    1.3940 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -0.4909    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -1.5391   -0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.0998   -0.7010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -2.0364   -2.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -3.6814   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -1.2381   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585   -1.2783   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -0.3035    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    0.6770    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950    0.7090    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -0.2660    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    0.5869   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.8460   -2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    0.5603   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 22 12  1  0
 22 17  1  0
M  END
>  <_Model>  (25) 
0

>  <_Energy>  (25) 
0

$$$$
Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(C)c1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -7.7216    0.2718   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274    0.3310   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5980    0.1003    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031    0.1253    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.3695   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    0.4077   -0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    0.2174    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -0.0278    1.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    0.3833    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.0352    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    0.3448    1.3940 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -0.4909    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -1.5391   -0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.0998   -0.7010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -2.0364   -2.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -3.6814   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -1.2381   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585   -1.2783   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -0.3035    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    0.6770    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950    0.7090    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -0.2660    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    0.5869   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.8460   -2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    0.5603   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 22 12  1  0
 22 17  1  0
M  END
>  <_Model>  (26) 
0

>  <_Energy>  (26) 
0

$$$$
Cc1ccc(NC(=O)CCNC2=NS(=O)(=O)c3ccccc32)c(C)c1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -7.7216    0.2718   -0.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2274    0.3310   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5980    0.1003    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2031    0.1253    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.3695   -0.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    0.4077   -0.2625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    0.2174    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -0.0278    1.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    0.3833    0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    0.0352    1.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5812    0.3448    1.3940 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   -0.4909    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -1.5391   -0.0418 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.0998   -0.7010 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0309   -2.0364   -2.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -3.6814   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762   -1.2381   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585   -1.2783   -0.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497   -0.3035    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0779    0.6770    0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950    0.7090    1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8554   -0.2660    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0300    0.5869   -1.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    0.8460   -2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    0.5603   -1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 23 25  2  0
 25  2  1  0
 22 12  1  0
 22 17  1  0
M  END
>  <_Model>  (27) 
0

>  <_Energy>  (27) 
0

$$$$
CC(C)c1cc(C(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)n[nH]1
     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
    7.6404    1.8058   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    0.3571   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9277   -0.6127   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9800    0.1031    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8314    0.2014   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -0.1693    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -0.2486   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -0.2957   -1.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -0.2880    0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    0.1541    2.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -0.6281    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -1.4835    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2039   -1.8394    0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.6631    0.3094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3394   -0.7406    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9597   -1.6489    0.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9237    0.3031   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3669    0.4168   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6022    1.7142   -1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0062    0.5658    0.9781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9687   -0.7507   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    0.2583   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    0.6271   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342   -0.5062    1.3373 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5611   -0.3277    1.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 14 22  1  0
 22 23  1  0
  6 24  2  0
 24 25  1  0
 25  4  1  0
 23 11  1  0
M  END
>  <_Model>  (28) 
0

>  <_Energy>  (28) 
0

$$$$
CC(=O)NC1(c2noc(-c3scnc3C3CC3)n2)CCCCCC1
     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.2625   -1.7720   -2.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -1.3172   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -2.1131   -0.3291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784    0.0543   -1.1276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    0.7670    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599    0.6271    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    1.0741    2.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    0.6843    2.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    0.0388    1.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.6011    1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -0.1479    2.5154 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6727   -1.3459    1.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1110   -2.0687    0.8427 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064   -1.6465    0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -2.3660   -0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -2.9977   -1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -1.7318   -1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    0.0533    0.4866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063    2.2715   -0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6548    2.6263   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    3.0140    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101    1.8663    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250    1.0787    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.1483    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24  5  1  0
 18  6  1  0
 14 10  2  0
 17 15  1  0
M  END
>  <_Model>  (29) 
0

>  <_Energy>  (29) 
0

$$$$
CN(CC1CC[NH+](C)CC1)C(=O)[C@@H]1SCCc2ccccc21
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0904    1.3736    2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.3057    1.7463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -0.5775    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -0.0418    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.0399   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.4826   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -0.4529   -1.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -0.1443   -2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288   -0.4838    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -0.9311    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.0177    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.8706    0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    0.8589    1.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1652    2.3008   -0.0706 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    1.4823   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    1.0002   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    0.0667   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467   -0.7424   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747   -1.6057    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -1.6718    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -0.8674    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    0.0206    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 13 11  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10  4  1  0
 22 13  1  0
 22 17  1  0
M  CHG  1   7   1
M  END
>  <_Model>  (30) 
0

>  <_Energy>  (30) 
0

$$$$
CN(CC1CC[NH+](C)CC1)C(=O)[C@@H]1SCCc2ccccc21
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -0.0904    1.3736    2.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650    0.3057    1.7463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2294   -0.5775    1.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -0.0418    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264    0.0399   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.4826   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334   -0.4529   -1.4178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -0.1443   -2.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288   -0.4838    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016   -0.9311    0.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.0177    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9225   -0.8706    0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    0.8589    1.0514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1652    2.3008   -0.0706 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094    1.4823   -1.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    1.0002   -1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956    0.0667   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467   -0.7424   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8747   -1.6057    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -1.6718    1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231   -0.8674    1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5753    0.0206    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 13 11  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10  4  1  0
 22 13  1  0
 22 17  1  0
M  CHG  1   7   1
M  END
>  <_Model>  (31) 
0

>  <_Energy>  (31) 
0

$$$$
C[C@@](O)(CNC(=O)c1c(F)cccc1Cl)c1cccs1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.4073    0.6886    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.2133    0.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7957    1.3704   -0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -0.8792   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.6838   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    0.3564   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.2604   -1.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    0.3393   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.8537   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -1.9856   -0.8489 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.9097   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.2411   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    1.4390    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    1.4935    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    3.0079    0.3499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -0.2917    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    0.1186   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -0.5834   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -1.5165    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -1.5424    1.3320 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14  8  1  0
 20 16  1  0
M  END
>  <_Model>  (32) 
0

>  <_Energy>  (32) 
0

$$$$
C[C@@](O)(CNC(=O)c1c(F)cccc1Cl)c1cccs1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.4073    0.6886    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.2133    0.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7957    1.3704   -0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -0.8792   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.6838   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    0.3564   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.2604   -1.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    0.3393   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.8537   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -1.9856   -0.8489 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.9097   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.2411   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    1.4390    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    1.4935    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    3.0079    0.3499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -0.2917    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    0.1186   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -0.5834   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -1.5165    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -1.5424    1.3320 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14  8  1  0
 20 16  1  0
M  END
>  <_Model>  (33) 
0

>  <_Energy>  (33) 
0

$$$$
C[C@@](O)(CNC(=O)c1c(F)cccc1Cl)c1cccs1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -1.4073    0.6886    1.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.2133    0.2957 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7957    1.3704   -0.5545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493   -0.8792   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772   -0.6838   -0.0134 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    0.3564   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648    1.2604   -1.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    0.3393   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4640   -0.8537   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -1.9856   -0.8489 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -0.9097   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.2411   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8604    1.4390    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    1.4935    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    3.0079    0.3499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -0.2917    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2929    0.1186   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064   -0.5834   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637   -1.5165    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783   -1.5424    1.3320 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 14  8  1  0
 20 16  1  0
M  END
>  <_Model>  (34) 
0

>  <_Energy>  (34) 
0

$$$$
COc1ccc(C(=O)N(Cc2cccnc2)c2nc3c(C)cccc3s2)cc1OC
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.4988    0.7117    2.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    0.8193    2.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.1951    1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -1.0123    2.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -1.6879    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6395   -1.1408    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -1.8930   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974   -3.0675   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -1.2620   -1.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -1.9564   -2.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -2.6738   -2.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195   -3.5302   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -4.1773   -1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -3.9568   -2.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -3.1568   -3.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -2.5427   -3.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8991   -0.1485   -0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    0.3115    0.2925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769    1.4277    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    2.1729    1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442    1.8313    2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    3.2918    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1619    3.6574    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1457    2.9255   -0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    1.8132   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0506    0.7299   -1.8337 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    0.0629   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0464    0.7491    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5804    1.9425    0.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8879    3.0285    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  6 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 28  3  1  0
 16 11  1  0
 26 17  1  0
 25 19  1  0
M  END
>  <_Model>  (35) 
0

>  <_Energy>  (35) 
0

$$$$
COc1cc(OC)cc([C@H]2CC[N@H+](CC(=O)NCc3ccco3)C2)c1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -7.1403    0.7050    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    0.5557    2.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    0.5891    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150    0.6826   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.7086   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.7976   -2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    0.9912   -3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.6309   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.5187    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.4244    1.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8736   -0.9422    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -1.8362    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -0.9135    0.6417 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9820   -1.2942    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.5343   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.0322   -1.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.5461   -0.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    0.1940   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -0.0524   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349   -0.1391   -2.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874   -0.3780   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604   -0.4220   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.2289   -0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    0.5056    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    0.5116    1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
 10  9  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 13 24  1  0
  9 25  2  0
 25  3  1  0
 24 10  1  0
 23 19  1  0
M  CHG  1  13   1
M  END
>  <_Model>  (36) 
0

>  <_Energy>  (36) 
0

$$$$
COc1cc(OC)cc([C@H]2CC[N@H+](CC(=O)NCc3ccco3)C2)c1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -7.1403    0.7050    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    0.5557    2.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    0.5891    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150    0.6826   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.7086   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.7976   -2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    0.9912   -3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.6309   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.5187    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.4244    1.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8736   -0.9422    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -1.8362    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -0.9135    0.6417 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9820   -1.2942    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.5343   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.0322   -1.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.5461   -0.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    0.1940   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -0.0524   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349   -0.1391   -2.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874   -0.3780   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604   -0.4220   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.2289   -0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    0.5056    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    0.5116    1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
 10  9  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 13 24  1  0
  9 25  2  0
 25  3  1  0
 24 10  1  0
 23 19  1  0
M  CHG  1  13   1
M  END
>  <_Model>  (37) 
0

>  <_Energy>  (37) 
0

$$$$
COc1cc(OC)cc([C@H]2CC[N@H+](CC(=O)NCc3ccco3)C2)c1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -7.1403    0.7050    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    0.5557    2.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    0.5891    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150    0.6826   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.7086   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.7976   -2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    0.9912   -3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.6309   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.5187    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.4244    1.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8736   -0.9422    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -1.8362    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -0.9135    0.6417 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9820   -1.2942    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.5343   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.0322   -1.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.5461   -0.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    0.1940   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -0.0524   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349   -0.1391   -2.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874   -0.3780   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604   -0.4220   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.2289   -0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    0.5056    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    0.5116    1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
 10  9  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 13 24  1  0
  9 25  2  0
 25  3  1  0
 24 10  1  0
 23 19  1  0
M  CHG  1  13   1
M  END
>  <_Model>  (38) 
0

>  <_Energy>  (38) 
0

$$$$
COc1cc(OC)cc([C@H]2CC[N@H+](CC(=O)NCc3ccco3)C2)c1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -7.1403    0.7050    1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8539    0.5557    2.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7737    0.5891    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8150    0.6826   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    0.7086   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.7976   -2.2906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7187    0.9912   -3.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.6309   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    0.5187    1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    0.4244    1.9178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8736   -0.9422    2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955   -1.8362    1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -0.9135    0.6417 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9820   -1.2942    0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230   -0.5343   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.0322   -1.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -0.5461   -0.7210 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235    0.1940   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1746   -0.0524   -1.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349   -0.1391   -2.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3874   -0.3780   -1.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604   -0.4220   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.2289   -0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    0.5056    1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371    0.5116    1.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
 10  9  1  0
 10 11  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 13 24  1  0
  9 25  2  0
 25  3  1  0
 24 10  1  0
 23 19  1  0
M  CHG  1  13   1
M  END
>  <_Model>  (39) 
0

>  <_Energy>  (39) 
0

$$$$
COC(=O)CNC(=O)[C@H](C)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.7625    2.7888   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    2.1192   -0.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122    1.7552   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    1.9938   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    1.0245    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.4836    1.7332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.7172    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.4892    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -0.9654    1.6653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0151   -1.9807    2.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -1.3009    0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.5951   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -3.3647   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -2.6865   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.2444   -1.1927 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1789   -0.6886   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    0.4897   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    1.8008   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    2.8873   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    2.6757    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459    3.7887    2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748    4.6868    2.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    1.3721    1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    0.2857    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.3545   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322   -0.1915   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26 11  1  0
 24 17  1  0
M  CHG  1  15   1
M  END
>  <_Model>  (40) 
0

>  <_Energy>  (40) 
0

$$$$
COC(=O)CNC(=O)[C@H](C)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.7625    2.7888   -2.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    2.1192   -0.8538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122    1.7552   -0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    1.9938   -0.5172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2934    1.0245    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.4836    1.7332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.7172    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215   -1.4892    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -0.9654    1.6653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0151   -1.9807    2.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408   -1.3009    0.4757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.5951   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773   -3.3647   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5976   -2.6865   -1.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -1.2444   -1.1927 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1789   -0.6886   -1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    0.4897   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4441    1.8008   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    2.8873   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6802    2.6757    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459    3.7887    2.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748    4.6868    2.8627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7074    1.3721    1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    0.2857    0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.3545   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3322   -0.1915   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
 26 11  1  0
 24 17  1  0
M  CHG  1  15   1
M  END
>  <_Model>  (41) 
0

>  <_Energy>  (41) 
0

$$$$
COc1ccc(C)cc1[N-]S(=O)(=O)c1cncc(F)c1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.6812    2.5849   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5832    2.2805   -1.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905    1.2128   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    1.5165   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443    0.5255   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -0.7832   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581   -1.8803    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599   -1.0822   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6757   -0.1001   -1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658   -0.4046   -1.9990 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -1.3536   -1.4104 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.3214   -2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -2.7033   -1.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -0.6315    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1628    0.3015    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162    0.9009    1.2953 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    0.5133    2.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -0.4286    2.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -0.7585    3.6960 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -1.0208    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
  9  3  1  0
 20 14  1  0
M  CHG  1  10  -1
M  END
>  <_Model>  (42) 
0

>  <_Energy>  (42) 
0

$$$$
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc(F)cc1
     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.0438   -2.6469    2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -1.4602    1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -1.5926    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -2.7812    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -2.8025   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -1.6317   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -1.6742   -2.0431 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -0.7799   -3.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -3.0687   -2.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081   -1.0111   -1.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    0.4521   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    1.0499   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    1.0233    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508   -0.2039    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600   -1.5308    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -1.8252   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -0.4403   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -0.4110    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.7501    0.5152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    2.0406    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.4303   -0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    3.0114    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    2.5744   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    2.3401    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    1.9030    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    1.7076   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7695    1.2767   -1.4025 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    1.9499   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    2.3869   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 18  3  1  0
 29 23  1  0
 16 10  1  0
M  END
>  <_Model>  (43) 
0

>  <_Energy>  (43) 
0

$$$$
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc(F)cc1
     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.0438   -2.6469    2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -1.4602    1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -1.5926    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -2.7812    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -2.8025   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -1.6317   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -1.6742   -2.0431 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -0.7799   -3.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -3.0687   -2.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081   -1.0111   -1.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    0.4521   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    1.0499   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    1.0233    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508   -0.2039    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600   -1.5308    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -1.8252   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -0.4403   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -0.4110    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.7501    0.5152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    2.0406    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.4303   -0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    3.0114    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    2.5744   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    2.3401    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    1.9030    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    1.7076   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7695    1.2767   -1.4025 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    1.9499   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    2.3869   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 18  3  1  0
 29 23  1  0
 16 10  1  0
M  END
>  <_Model>  (44) 
0

>  <_Energy>  (44) 
0

$$$$
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)Cc1ccc(F)cc1
     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.0438   -2.6469    2.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -1.4602    1.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855   -1.5926    0.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -2.7812    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -2.8025   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619   -1.6317   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -1.6742   -2.0431 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431   -0.7799   -3.1257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -3.0687   -2.3047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081   -1.0111   -1.1711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2569    0.4521   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6447    1.0499   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430    1.0233    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508   -0.2039    1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600   -1.5308    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -1.8252   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381   -0.4403   -0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0999   -0.4110    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8562    0.7501    0.5152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185    2.0406    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090    2.4303   -0.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    3.0114    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944    2.5744   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1422    2.3401    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    1.9030    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5803    1.7076   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7695    1.2767   -1.4025 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    1.9499   -1.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    2.3869   -1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  6 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  2  0
 18  3  1  0
 29 23  1  0
 16 10  1  0
M  END
>  <_Model>  (45) 
0

>  <_Energy>  (45) 
0

$$$$
Fc1cccc([C@@H]2CCC[N@H+]2Cc2nc(Cc3ccccc3)no2)c1
     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.6047   -0.1076    3.6760 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -0.4247    3.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -1.3122    3.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.6483    3.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.0990    2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -0.1979    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    0.3508    0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3175    1.8789   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    2.1330   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    0.9503   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -0.1962   -1.0263 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5386   -1.4655   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -1.4249   -2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -0.3882   -2.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.9954   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.2361   -2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.1723   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.6781   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -0.3241    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.8769    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    1.7302    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    1.3851   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -2.3322   -2.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -2.6203   -2.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    0.1351    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
 23 24  1  0
  6 25  2  0
 25  2  1  0
 11  7  1  0
 24 13  1  0
 22 17  1  0
M  CHG  1  11   1
M  END
>  <_Model>  (46) 
0

>  <_Energy>  (46) 
0

$$$$
Fc1cccc([C@@H]2CCC[N@H+]2Cc2nc(Cc3ccccc3)no2)c1
     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.6047   -0.1076    3.6760 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -0.4247    3.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -1.3122    3.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.6483    3.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.0990    2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -0.1979    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    0.3508    0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3175    1.8789   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    2.1330   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    0.9503   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -0.1962   -1.0263 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5386   -1.4655   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -1.4249   -2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -0.3882   -2.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.9954   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.2361   -2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.1723   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.6781   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -0.3241    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.8769    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    1.7302    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    1.3851   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -2.3322   -2.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -2.6203   -2.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    0.1351    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
 23 24  1  0
  6 25  2  0
 25  2  1  0
 11  7  1  0
 24 13  1  0
 22 17  1  0
M  CHG  1  11   1
M  END
>  <_Model>  (47) 
0

>  <_Energy>  (47) 
0

$$$$
Fc1cccc([C@@H]2CCC[N@H+]2Cc2nc(Cc3ccccc3)no2)c1
     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -4.6047   -0.1076    3.6760 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -0.4247    3.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -1.3122    3.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.6483    3.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -1.0990    2.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -0.1979    1.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309    0.3508    0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3175    1.8789   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    2.1330   -1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    0.9503   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -0.1962   -1.0263 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5386   -1.4655   -1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -1.4249   -2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -0.3882   -2.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -0.9954   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529   -0.2361   -2.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    0.1723   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1081   -0.6781   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994   -0.3241    1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.8769    1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    1.7302    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031    1.3851   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -2.3322   -2.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -2.6203   -2.3745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9730    0.1351    1.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  7  6  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  2  0
 23 24  1  0
  6 25  2  0
 25  2  1  0
 11  7  1  0
 24 13  1  0
 22 17  1  0
M  CHG  1  11   1
M  END
>  <_Model>  (48) 
0

>  <_Energy>  (48) 
0

$$$$
CCN(CC)C(=O)c1ccc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)cc1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.1954   -0.4783    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084   -1.1536    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -0.3304   -0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -0.3060   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109   -1.4764   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    0.2219   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    0.6889   -2.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    0.2494   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -0.4274   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -0.3956   -1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    0.3167   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    0.2996   -0.7507 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    0.8143    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    1.3565    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.7081   -0.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    1.8847   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584    0.7028    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    0.3100    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    0.7568    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    0.3578    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   -0.4973    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046   -0.9588   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828   -0.5566   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -1.0771   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -1.9676   -1.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.5300   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    1.0153    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    0.9910   -0.1293 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
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 11 27  1  0
 27 28  2  0
 28  8  1  0
 26 15  1  0
 23 18  1  0
M  END
>  <_Model>  (49) 
0

>  <_Energy>  (49) 
0

$$$$
CCN(CC)C(=O)c1ccc(NC(=O)[C@@]2(C)Cc3ccccc3C(=O)O2)cc1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -5.1954   -0.4783    2.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084   -1.1536    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967   -0.3304   -0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -0.3060   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4109   -1.4764   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    0.2219   -1.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079    0.6889   -2.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2174    0.2494   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -0.4274   -2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0109   -0.3956   -1.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    0.3167   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9689    0.2996   -0.7507 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7627    0.8143    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    1.3565    1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.7081   -0.0553 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    1.8847   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584    0.7028    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4846    0.3100    1.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    0.7568    1.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    0.3578    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1270   -0.4973    0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046   -0.9588   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828   -0.5566   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -1.0771   -0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9114   -1.9676   -1.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.5300   -0.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2661    1.0153    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554    0.9910   -0.1293 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
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 11 27  1  0
 27 28  2  0
 28  8  1  0
 26 15  1  0
 23 18  1  0
M  END
>  <_Model>  (50) 
0

>  <_Energy>  (50) 
0

$$$$
Cc1cc(CN2CCN(C(=O)NCC(=O)Nc3ccc(Cl)cc3)CC2)no1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -7.7923    1.2040    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7108    0.2837    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723   -0.4422    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480   -1.1300   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -2.1180    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -1.5643    0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -0.5693    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -0.1830    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.2345   -0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    0.9205   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375    1.2215    0.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    1.2381   -1.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    2.1282   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.4921   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    1.6077   -2.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.9191   -0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    0.3289    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -0.1285    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884   -0.7175    2.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -0.8545    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -1.5769    2.2409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5469   -0.4086    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    0.1821   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -0.6491   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -1.0301   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275   -0.8406   -1.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5610    0.0558   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 27  2  1  0
 25  6  1  0
 23 17  1  0
M  END
>  <_Model>  (51) 
0

>  <_Energy>  (51) 
0

$$$$
Cc1cc(CN2CCN(C(=O)NCC(=O)Nc3ccc(Cl)cc3)CC2)no1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -7.7923    1.2040    0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7108    0.2837    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7723   -0.4422    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0480   -1.1300   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -2.1180    0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738   -1.5643    0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -0.5693    1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -0.1830    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.2345   -0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    0.9205   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375    1.2215    0.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3608    1.2381   -1.5083 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5054    2.1282   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    1.4921   -1.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523    1.6077   -2.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704    0.9191   -0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2347    0.3289    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -0.1285    1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2884   -0.7175    2.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -0.8545    1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -1.5769    2.2409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5469   -0.4086    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297    0.1821   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387   -0.6491   -1.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316   -1.0301   -1.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5275   -0.8406   -1.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5610    0.0558   -1.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 27  2  1  0
 25  6  1  0
 23 17  1  0
M  END
>  <_Model>  (52) 
0

>  <_Energy>  (52) 
0

$$$$
O=C(Oc1cccc(F)c1)c1ccc(N2CCNC2=O)cc1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1913   -1.8385    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -0.7673    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    0.2749   -0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    0.0160    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -0.7423   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9849   -0.9546   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090   -0.3968    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0531    0.3717    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575    0.9127    2.1746 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    0.5926    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -0.4083    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -1.3364    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -1.0496    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.1690    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    0.4433   -0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -0.4947    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.1278   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.5006   -0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    1.6548   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720    2.6939   -0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.0890   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    0.8088   -0.2651 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  1  0
  8 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 10  4  1  0
 22 11  1  0
 19 15  1  0
M  END
>  <_Model>  (53) 
0

>  <_Energy>  (53) 
0

$$$$
O=C(Oc1cccc(F)c1)c1ccc(N2CCNC2=O)cc1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.1913   -1.8385    0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -0.7673    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    0.2749   -0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    0.0160    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084   -0.7423   -0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9849   -0.9546   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7090   -0.3968    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0531    0.3717    1.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575    0.9127    2.1746 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    0.5926    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -0.4083    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803   -1.3364    0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -1.0496    0.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.1690    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7849    0.4433   -0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130   -0.4947    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.1278   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.5006   -0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821    1.6548   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720    2.6939   -0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.0890   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    0.8088   -0.2651 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  1  0
  8 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 14 21  1  0
 21 22  2  0
 10  4  1  0
 22 11  1  0
 19 15  1  0
M  END
>  <_Model>  (54) 
0

>  <_Energy>  (54) 
0

$$$$
O=C(CCn1ccccc1=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.3321   -3.7545   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -2.6562   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -2.2088   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   -1.9496    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.5707    0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -0.3153   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456    0.9217   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    2.0182    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    1.8153    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    0.4520    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.2905    0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -1.7118   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -2.0257    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -2.3358   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -1.1095   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.0208   -0.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -0.1404   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    1.1825    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    1.6927    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.9326    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    3.6665    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    5.1868    1.2361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    3.1729   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    1.9366   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    0.3623    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.8624    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 10  5  1  0
 26 13  1  0
 24 18  1  0
M  CHG  1  16   1
M  END
>  <_Model>  (55) 
0

>  <_Energy>  (55) 
0

$$$$
O=C(CCn1ccccc1=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.3321   -3.7545   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -2.6562   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -2.2088   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   -1.9496    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.5707    0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -0.3153   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456    0.9217   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    2.0182    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    1.8153    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    0.4520    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.2905    0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -1.7118   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -2.0257    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -2.3358   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -1.1095   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.0208   -0.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -0.1404   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    1.1825    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    1.6927    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.9326    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    3.6665    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    5.1868    1.2361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    3.1729   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    1.9366   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    0.3623    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.8624    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 10  5  1  0
 26 13  1  0
 24 18  1  0
M  CHG  1  16   1
M  END
>  <_Model>  (56) 
0

>  <_Energy>  (56) 
0

$$$$
O=C(CCn1ccccc1=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.3321   -3.7545   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -2.6562   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -2.2088   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   -1.9496    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.5707    0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -0.3153   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456    0.9217   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    2.0182    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    1.8153    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    0.4520    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.2905    0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -1.7118   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -2.0257    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -2.3358   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -1.1095   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.0208   -0.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -0.1404   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    1.1825    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    1.6927    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.9326    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    3.6665    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    5.1868    1.2361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    3.1729   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    1.9366   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    0.3623    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.8624    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 10  5  1  0
 26 13  1  0
 24 18  1  0
M  CHG  1  16   1
M  END
>  <_Model>  (57) 
0

>  <_Energy>  (57) 
0

$$$$
O=C(CCn1ccccc1=O)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.3321   -3.7545   -1.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788   -2.6562   -0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -2.2088   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   -1.9496    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.5707    0.0491 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -0.3153   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3456    0.9217   -0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5514    2.0182    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3002    1.8153    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7107    0.4520    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.2905    0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -1.7118   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -2.0257    0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3366   -2.3358   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6927   -1.1095   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1371    0.0208   -0.5453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412   -0.1404   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877    1.1825    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    1.6927    1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7515    2.9326    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    3.6665    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    5.1868    1.2361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3816    3.1729   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    1.9366   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    0.3623    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -0.8624    1.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 16 25  1  0
 25 26  1  0
 10  5  1  0
 26 13  1  0
 24 18  1  0
M  CHG  1  16   1
M  END
>  <_Model>  (58) 
0

>  <_Energy>  (58) 
0

$$$$
CCN(Cc1cccs1)C(=O)Nc1cc(C)nn1Cc1ccccc1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.7219   -2.5031   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.5635   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.2690   -0.8444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.1254   -1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    0.2375   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063    1.3955   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048    1.3953    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    0.2412   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -0.8309   -0.9769 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    0.8147   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    1.8634   -1.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    0.6126    0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.5533    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    2.8041   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    3.2714    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    4.5582    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    2.3871    1.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    1.3590    1.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    0.2697    2.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -1.0819    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -1.2576    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -2.5198   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -3.6233    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -3.4676    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -2.2055    2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9  5  1  0
 18 13  1  0
 25 20  1  0
M  END
>  <_Model>  (59) 
0

>  <_Energy>  (59) 
0

$$$$
CCN(Cc1cccs1)C(=O)Nc1cc(C)nn1Cc1ccccc1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.7219   -2.5031   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.5635   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7751   -0.2690   -0.8444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.1254   -1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1443    0.2375   -1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063    1.3955   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7048    1.3953    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976    0.2412   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -0.8309   -0.9769 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    0.8147   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    1.8634   -1.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638    0.6126    0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.5533    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3768    2.8041   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767    3.2714    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2678    4.5582    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856    2.3871    1.2534 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    1.3590    1.2291 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    0.2697    2.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882   -1.0819    1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -1.2576    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -2.5198   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -3.6233    0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1173   -3.4676    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9248   -2.2055    2.0571 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  3 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  9  5  1  0
 18 13  1  0
 25 20  1  0
M  END
>  <_Model>  (60) 
0

>  <_Energy>  (60) 
0

$$$$
Cc1cc(C)n2nc(C(=O)N(C)Cc3ccc(OC(F)(F)F)cc3)nc2n1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.3516    3.1680   -2.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    1.8326   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.7063   -3.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.4788   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.7040   -3.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.5767   -1.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -1.6585   -0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -1.1931    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -2.0127    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -3.2296    1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -1.3298    3.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -0.1601    3.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -1.3958    3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -0.7155    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -1.4742    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.8626   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729    0.4923   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.9953   -1.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    0.8230   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    1.4133   -0.3008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    1.4537   -2.4795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.4759   -1.4757 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    1.2971    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.6847    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    0.1706    0.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    0.5249   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    1.7461   -0.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26 27  1  0
 27  2  2  0
 26  6  1  0
 24 14  1  0
M  END
>  <_Model>  (61) 
0

>  <_Energy>  (61) 
0

$$$$
Cc1cc(C)n2nc(C(=O)N(C)Cc3ccc(OC(F)(F)F)cc3)nc2n1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.3516    3.1680   -2.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    1.8326   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.7063   -3.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -0.4788   -2.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.7040   -3.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.5767   -1.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -1.6585   -0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853   -1.1931    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -2.0127    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -3.2296    1.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -1.3298    3.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -0.1601    3.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -1.3958    3.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -0.7155    1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -1.4742    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.8626   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729    0.4923   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.9953   -1.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259    0.8230   -1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    1.4133   -0.3008 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    1.4537   -2.4795 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.4759   -1.4757 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    1.2971    0.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.6847    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0435    0.1706    0.9129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562    0.5249   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    1.7461   -0.7828 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 19 22  1  0
 17 23  1  0
 23 24  2  0
  8 25  1  0
 25 26  2  0
 26 27  1  0
 27  2  2  0
 26  6  1  0
 24 14  1  0
M  END
>  <_Model>  (62) 
0

>  <_Energy>  (62) 
0

$$$$
NNc1cc(COCc2ccc(Cl)cc2)ccc1[N+](=O)[O-]
     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.2989   -2.3047   -0.5023 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -1.0480    0.1290 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.0997   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887   -0.1714   -1.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.7640   -1.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    0.5790   -2.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    0.4536   -2.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -0.7685   -1.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683   -0.5044   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3771    0.2694    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6389    0.5313    1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    0.0311    2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    0.3538    4.0062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744   -0.7330    1.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -1.0049    0.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    1.8418   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203    1.9701    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992    1.0077    0.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    1.1707    1.9652 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495    0.1450    2.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123    2.3237    2.3879 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  5 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18  3  1  0
 15  9  1  0
M  CHG  2  19   1  21  -1
M  END
>  <_Model>  (63) 
0

>  <_Energy>  (63) 
0

$$$$
CCOC(=O)[C@@H](F)Oc1ccccc1C
     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -5.3268    0.2665   -0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1795   -0.2181    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546    0.2440   -0.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8301   -0.1065    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -0.7968    1.2856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.4350   -0.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7669    1.7159   -0.8728 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266    0.4388    0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543    0.3355   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820    0.9793   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    0.8430   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3187    0.0752   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043   -0.5495   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -0.4196    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -1.0910    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  9  1  0
M  END
>  <_Model>  (64) 
0

>  <_Energy>  (64) 
0

$$$$
CCNC(=O)N1CC[C@H]([NH2+][C@H](C)CCc2ccccc2F)C1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4500   -0.8108   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -1.6576   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -1.1002    0.5502 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -0.0886    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.3104   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.4018    1.7619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.5410    2.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    0.0130    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    1.2005    1.9250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2175    0.7137    0.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    1.7057   -0.3438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1810    2.1838    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.1204   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.3585   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.7263   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.5386   -2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -0.8914   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925   -1.4464   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -1.6325    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -1.2741   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.4020    0.6099 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.6576    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  9 22  1  0
 22  6  1  0
 20 15  1  0
M  CHG  1  10   1
M  END
>  <_Model>  (65) 
0

>  <_Energy>  (65) 
0

$$$$
CCNC(=O)N1CC[C@H]([NH2+][C@H](C)CCc2ccccc2F)C1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4500   -0.8108   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -1.6576   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -1.1002    0.5502 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -0.0886    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.3104   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.4018    1.7619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.5410    2.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    0.0130    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    1.2005    1.9250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2175    0.7137    0.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    1.7057   -0.3438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1810    2.1838    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.1204   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.3585   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.7263   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.5386   -2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -0.8914   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925   -1.4464   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -1.6325    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -1.2741   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.4020    0.6099 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.6576    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  9 22  1  0
 22  6  1  0
 20 15  1  0
M  CHG  1  10   1
M  END
>  <_Model>  (66) 
0

>  <_Energy>  (66) 
0

$$$$
CCNC(=O)N1CC[C@H]([NH2+][C@H](C)CCc2ccccc2F)C1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.4500   -0.8108   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035   -1.6576   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7447   -1.1002    0.5502 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -0.0886    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2663    0.3104   -0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4837    0.4018    1.7619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.5410    2.6745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4200    0.0130    2.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2839    1.2005    1.9250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2175    0.7137    0.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    1.7057   -0.3438 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1810    2.1838    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    1.1204   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -0.3585   -1.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.7263   -1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830   -0.5386   -2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -0.8914   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2925   -1.4464   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204   -1.6325    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -1.2741   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9267   -1.4020    0.6099 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    1.6576    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
 10 11  1  0
 11 12  1  1
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
  9 22  1  0
 22  6  1  0
 20 15  1  0
M  CHG  1  10   1
M  END
>  <_Model>  (67) 
0

>  <_Energy>  (67) 
0

$$$$
C[C@H](c1ccccn1)[C@@H](Br)c1ccc2c(c1)CCC2
     RDKit          3D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -1.3049   -0.8552    1.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    0.2447    0.4242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1145    0.3145    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    1.4605    0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1982    1.4909    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8376    0.3829   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0668   -0.7167   -0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279   -0.7758   -0.2885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908   -0.0067   -0.9228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1483    1.5466   -2.1304 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6079   -0.2329   -0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642   -1.3939   -1.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358   -1.6551   -1.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469   -0.7521   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146    0.4015   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.6774   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    1.2414    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382    0.2209    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -0.7935   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
  8  3  1  0
 16 11  1  0
 19 14  1  0
M  END
>  <_Model>  (68) 
0

>  <_Energy>  (68) 
0

$$$$
c1cncc(-c2noc(CN3CCO[C@@H](Cn4cncn4)C3)n2)c1
     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7184    0.3016    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038    1.4415    1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    2.5091    1.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    2.4331    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.3369    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    1.3016   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    2.3043   -0.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    1.8083   -1.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.5434   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -0.2501   -2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.1860   -1.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -2.3190   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -3.2688   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.5871    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.4866    0.5267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1024   -0.8129    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.4378    1.5478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116    1.6893    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    2.5746    1.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481    1.8005    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    0.4819    0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.5081   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.1900   -1.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    0.2522    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
  9 23  2  0
  5 24  2  0
 24  1  1  0
 23  6  1  0
 22 11  1  0
 21 17  1  0
M  END
>  <_Model>  (69) 
0

>  <_Energy>  (69) 
0

$$$$
c1cncc(-c2noc(CN3CCO[C@@H](Cn4cncn4)C3)n2)c1
     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7184    0.3016    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038    1.4415    1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    2.5091    1.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    2.4331    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.3369    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    1.3016   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    2.3043   -0.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    1.8083   -1.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.5434   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -0.2501   -2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.1860   -1.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -2.3190   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -3.2688   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.5871    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.4866    0.5267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1024   -0.8129    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.4378    1.5478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116    1.6893    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    2.5746    1.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481    1.8005    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    0.4819    0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.5081   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.1900   -1.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    0.2522    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
  9 23  2  0
  5 24  2  0
 24  1  1  0
 23  6  1  0
 22 11  1  0
 21 17  1  0
M  END
>  <_Model>  (70) 
0

>  <_Energy>  (70) 
0

$$$$
c1cncc(-c2noc(CN3CCO[C@@H](Cn4cncn4)C3)n2)c1
     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7184    0.3016    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038    1.4415    1.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1809    2.5091    1.6920 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0181    2.4331    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    1.3369    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    1.3016   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    2.3043   -0.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    1.8083   -1.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563    0.5434   -1.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -0.2501   -2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.1860   -1.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676   -2.3190   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -3.2688   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.5871    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.4866    0.5267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1024   -0.8129    1.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736    0.4378    1.5478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3116    1.6893    1.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1539    2.5746    1.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481    1.8005    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    0.4819    0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.5081   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.1900   -1.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    0.2522    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 15 22  1  0
  9 23  2  0
  5 24  2  0
 24  1  1  0
 23  6  1  0
 22 11  1  0
 21 17  1  0
M  END
>  <_Model>  (71) 
0

>  <_Energy>  (71) 
0

$$$$
COc1ccccc1NC(=O)CC[C@@H]1N=C(O)N(Cc2ccco2)C1=O
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.2920    2.1075   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.2650   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    1.5541   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    2.5693   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    2.8876    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    2.1968    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    1.1660    1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    0.8197    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -0.2359    1.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -0.9055    2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -0.7142    3.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -1.9419    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -1.4868    2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -0.5803    1.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9984    0.7456    1.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    0.8180    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.8675   -0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.1832   -0.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -0.3285   -2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -1.2782   -2.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -2.4206   -3.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -2.8854   -2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -2.0019   -2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.0287   -1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -1.1268    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -2.2005   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 18 25  1  0
 25 26  2  0
  8  3  1  0
 25 14  1  0
 24 20  1  0
M  END
>  <_Model>  (72) 
0

>  <_Energy>  (72) 
0

$$$$
COc1ccccc1NC(=O)CC[C@@H]1N=C(O)N(Cc2ccco2)C1=O
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.2920    2.1075   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.2650   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    1.5541   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    2.5693   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    2.8876    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    2.1968    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    1.1660    1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    0.8197    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -0.2359    1.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -0.9055    2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -0.7142    3.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -1.9419    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -1.4868    2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -0.5803    1.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9984    0.7456    1.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    0.8180    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.8675   -0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.1832   -0.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -0.3285   -2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -1.2782   -2.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -2.4206   -3.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -2.8854   -2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -2.0019   -2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.0287   -1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -1.1268    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -2.2005   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 18 25  1  0
 25 26  2  0
  8  3  1  0
 25 14  1  0
 24 20  1  0
M  END
>  <_Model>  (73) 
0

>  <_Energy>  (73) 
0

$$$$
COc1ccccc1NC(=O)CC[C@@H]1N=C(O)N(Cc2ccco2)C1=O
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.2920    2.1075   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425    1.2650   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302    1.5541   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    2.5693   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    2.8876    0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476    2.1968    1.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    1.1660    1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8874    0.8197    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -0.2359    1.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -0.9055    2.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -0.7142    3.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -1.9419    2.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -1.4868    2.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -0.5803    1.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9984    0.7456    1.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    0.8180    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    1.8675   -0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498   -0.1832   -0.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -0.3285   -2.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -1.2782   -2.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186   -2.4206   -3.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -2.8854   -2.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262   -2.0019   -2.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -1.0287   -1.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955   -1.1268    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770   -2.2005   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 14 13  1  1
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 18 25  1  0
 25 26  2  0
  8  3  1  0
 25 14  1  0
 24 20  1  0
M  END
>  <_Model>  (74) 
0

>  <_Energy>  (74) 
0

$$$$
CCN(C(=O)Nc1ccc(F)nc1)[C@@H]1CCS(=O)(=O)C1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -0.6591    2.7357   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    1.2790   -1.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.3689   -0.5237 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -0.2923   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818   -1.2309    0.7788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6162    0.2062   -0.4174 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -0.3357   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    0.4260   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2914   -0.0711   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161   -1.3217    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6467   -1.8024    0.5401 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -2.0929    0.6619 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -1.5848    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591    0.0538   -0.0055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2282    0.2552    1.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -0.1852    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117   -1.5249    0.7029 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1605   -1.1435   -0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578   -2.7795    1.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5488   -1.3626   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 14  3  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 13  7  1  0
 20 14  1  0
M  END
>  <_Model>  (75) 
0

>  <_Energy>  (75) 
0

$$$$
COc1ccc(C)cc1C1(CNS(=O)(=O)N2CCCCCC2)CCOCC1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.6205   -2.0548   -2.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -1.4217   -1.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.3375   -1.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.3939   -2.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    1.5351   -2.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195    1.9797   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    3.2001   -0.6645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080    1.2433    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324    0.0662    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625   -0.6974    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -0.5376    1.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629    0.8895    1.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    1.2434    1.9373 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    2.6786    1.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458    0.4662    3.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    0.6064    0.5084 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    1.3126   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5255    0.4238   -1.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835    0.3074   -2.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.7487   -1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5285   -0.9287   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033    0.3551    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -0.2025    2.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -0.5953    2.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -2.0025    2.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -2.4742    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003   -2.2188    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9  3  1  0
 27 10  1  0
 22 16  1  0
M  END
>  <_Model>  (76) 
0

>  <_Energy>  (76) 
0

$$$$
Cc1ncccc1NC(=O)NC[C@H]1CCC[C@H]1C(=O)[O-]
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.7482    0.8251    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -0.0366    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -0.5891    1.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -1.3765    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -1.6439   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -1.0714   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -0.2555   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.3605   -0.6345 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.0718   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -0.8403   -2.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    0.9673   -1.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    0.5834   -1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.1040   -0.6015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1637   -1.1298    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -1.1524    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    0.2071    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    1.1109    0.5416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8213    1.9173    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    2.7855    2.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    1.6603    0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
  7  2  1  0
 17 13  1  0
M  CHG  1  20  -1
M  END
>  <_Model>  (77) 
0

>  <_Energy>  (77) 
0

$$$$
Cc1ncccc1NC(=O)NC[C@H]1CCC[C@H]1C(=O)[O-]
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.7482    0.8251    1.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -0.0366    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -0.5891    1.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -1.3765    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -1.6439   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -1.0714   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -0.2555   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    0.3605   -0.6345 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584    0.0718   -1.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -0.8403   -2.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    0.9673   -1.5466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    0.5834   -1.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.1040   -0.6015 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1637   -1.1298    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -1.1524    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5535    0.2071    1.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9396    1.1109    0.5416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8213    1.9173    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    2.7855    2.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    1.6603    0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 18 19  2  0
 18 20  1  0
  7  2  1  0
 17 13  1  0
M  CHG  1  20  -1
M  END
>  <_Model>  (78) 
0

>  <_Energy>  (78) 
0

$$$$
O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1ccc([O-])nn1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.3232   -1.2619    0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.4986   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.6404   -0.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    0.9453   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    1.0450    0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8773    1.9363   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    1.9857   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    2.9848   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    3.6849   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    3.1463    0.8289 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.3374    0.5176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.3926    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -1.7325    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803   -1.8042    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -1.2491   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -0.7028   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -1.7827    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -1.8723    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323   -0.9074   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -0.9458   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    0.1283   -0.9619 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    0.2432   -0.8856 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 10  6  1  0
 15 11  1  0
 22 16  1  0
M  CHG  2  11   1  20  -1
M  END
>  <_Model>  (79) 
0

>  <_Energy>  (79) 
0

$$$$
O=C(NC[C@@H](c1cccs1)[NH+]1CCCC1)c1ccc([O-])nn1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.3232   -1.2619    0.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.4986   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.6404   -0.8533 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    0.9453   -1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6927    1.0450    0.0167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8773    1.9363   -0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787    1.9857   -1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    2.9848   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265    3.6849   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477    3.1463    0.8289 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.3374    0.5176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -0.3926    1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -1.7325    1.9235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9803   -1.8042    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923   -1.2491   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -0.7028   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -1.7827    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5851   -1.8723    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323   -0.9074   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981   -0.9458   -0.5088 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6625    0.1283   -0.9619 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2932    0.2432   -0.8856 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  5  4  1  6
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 10  6  1  0
 15 11  1  0
 22 16  1  0
M  CHG  2  11   1  20  -1
M  END
>  <_Model>  (80) 
0

>  <_Energy>  (80) 
0

$$$$
O=c1c2ccccc2cnn1C/C([O-])=N/c1nc([C@H]2CCCO2)n[nH]1
     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.6109    3.0648   -1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    2.1925   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    1.1610   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    1.1036   -2.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.1050   -3.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -0.8350   -3.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -0.7777   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.2247   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    0.3256    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    1.2066    1.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    2.1025    0.7127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.8800    1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    2.0559    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    2.3061    3.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    1.2268    1.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    0.4334    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -0.4301    0.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461   -0.9443    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -1.9351    1.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7659   -1.3218    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -1.4967   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -2.7870   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -3.0478    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.4424    2.8884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.4114    2.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 18  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  2  0
 24 25  1  0
 11  2  1  0
 25 16  1  0
  8  3  1  0
 23 19  1  0
M  CHG  1  14  -1
M  END
>  <_Model>  (81) 
0

>  <_Energy>  (81) 
0

$$$$
O=c1c2ccccc2cnn1C/C([O-])=N/c1nc([C@H]2CCCO2)n[nH]1
     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.6109    3.0648   -1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    2.1925   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    1.1610   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    1.1036   -2.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.1050   -3.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -0.8350   -3.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -0.7777   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.2247   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    0.3256    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    1.2066    1.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    2.1025    0.7127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.8800    1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    2.0559    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    2.3061    3.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    1.2268    1.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    0.4334    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -0.4301    0.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461   -0.9443    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -1.9351    1.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7659   -1.3218    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -1.4967   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -2.7870   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -3.0478    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.4424    2.8884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.4114    2.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 18  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  2  0
 24 25  1  0
 11  2  1  0
 25 16  1  0
  8  3  1  0
 23 19  1  0
M  CHG  1  14  -1
M  END
>  <_Model>  (82) 
0

>  <_Energy>  (82) 
0

$$$$
O=c1c2ccccc2cnn1C/C([O-])=N/c1nc([C@H]2CCCO2)n[nH]1
     RDKit          3D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.6109    3.0648   -1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    2.1925   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    1.1610   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    1.1036   -2.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    0.1050   -3.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445   -0.8350   -3.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3622   -0.7777   -1.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    0.2247   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480    0.3256    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    1.2066    1.3002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027    2.1025    0.7127 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    2.8800    1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    2.0559    2.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    2.3061    3.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    1.2268    1.2836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251    0.4334    1.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7690   -0.4301    0.8232 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7461   -0.9443    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -1.9351    1.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7659   -1.3218    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0835   -1.4967   -1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3088   -2.7870   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1844   -3.0478    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7683   -0.4424    2.8884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224    0.4114    2.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 19 18  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18 24  2  0
 24 25  1  0
 11  2  1  0
 25 16  1  0
  8  3  1  0
 23 19  1  0
M  CHG  1  14  -1
M  END
>  <_Model>  (83) 
0

>  <_Energy>  (83) 
0

$$$$
O=C(/C=C(\c1ccccc1)C(F)(F)F)NC[C@H]1CCN(c2ccccc2)C1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.3247   -2.4977    2.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -2.3469    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -2.5343    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -1.6621   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.3487   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    0.6182    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    1.8479    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.1270   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.1788   -2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.0553   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -1.9564   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -3.1229   -1.0775 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -0.9884   -1.3342 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -2.0740   -2.7306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -2.0754    0.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.8774    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.4326    1.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5423   -0.2990    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.1873    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.4025    0.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    0.9981   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.8137   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    1.4088   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.2105   -2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    2.4105   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.8070   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.5111    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 10  5  1  0
 27 17  1  0
 26 21  1  0
M  END
>  <_Model>  (84) 
0

>  <_Energy>  (84) 
0

$$$$
O=C(/C=C(\c1ccccc1)C(F)(F)F)NC[C@H]1CCN(c2ccccc2)C1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.3247   -2.4977    2.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -2.3469    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -2.5343    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -1.6621   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.3487   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    0.6182    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    1.8479    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.1270   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.1788   -2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.0553   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -1.9564   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -3.1229   -1.0775 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -0.9884   -1.3342 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -2.0740   -2.7306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -2.0754    0.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.8774    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.4326    1.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5423   -0.2990    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.1873    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.4025    0.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    0.9981   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.8137   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    1.4088   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.2105   -2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    2.4105   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.8070   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.5111    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 10  5  1  0
 27 17  1  0
 26 21  1  0
M  END
>  <_Model>  (85) 
0

>  <_Energy>  (85) 
0

$$$$
O=C(/C=C(\c1ccccc1)C(F)(F)F)NC[C@H]1CCN(c2ccccc2)C1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.3247   -2.4977    2.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -2.3469    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -2.5343    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -1.6621   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.3487   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    0.6182    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    1.8479    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.1270   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.1788   -2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.0553   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -1.9564   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -3.1229   -1.0775 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -0.9884   -1.3342 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -2.0740   -2.7306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -2.0754    0.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.8774    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.4326    1.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5423   -0.2990    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.1873    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.4025    0.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    0.9981   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.8137   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    1.4088   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.2105   -2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    2.4105   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.8070   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.5111    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 10  5  1  0
 27 17  1  0
 26 21  1  0
M  END
>  <_Model>  (86) 
0

>  <_Energy>  (86) 
0

$$$$
O=C(/C=C(\c1ccccc1)C(F)(F)F)NC[C@H]1CCN(c2ccccc2)C1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.3247   -2.4977    2.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -2.3469    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -2.5343    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -1.6621   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.3487   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    0.6182    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    1.8479    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.1270   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.1788   -2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.0553   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -1.9564   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -3.1229   -1.0775 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -0.9884   -1.3342 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -2.0740   -2.7306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -2.0754    0.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.8774    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.4326    1.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5423   -0.2990    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.1873    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.4025    0.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    0.9981   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.8137   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    1.4088   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.2105   -2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    2.4105   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.8070   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.5111    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 10  5  1  0
 27 17  1  0
 26 21  1  0
M  END
>  <_Model>  (87) 
0

>  <_Energy>  (87) 
0

$$$$
O=C(/C=C(\c1ccccc1)C(F)(F)F)NC[C@H]1CCN(c2ccccc2)C1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.3247   -2.4977    2.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -2.3469    1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -2.5343    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -1.6621   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1460   -0.3487   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646    0.6182    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    1.8479    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    2.1270   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    1.1788   -2.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.0553   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -1.9564   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5909   -3.1229   -1.0775 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9276   -0.9884   -1.3342 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -2.0740   -2.7306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967   -2.0754    0.6511 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.8774    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -0.4326    1.8845 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5423   -0.2990    2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -0.1873    2.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096    0.4025    0.7725 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345    0.9981   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5269    0.8137   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737    1.4088   -1.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    2.2105   -2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    2.4105   -2.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    1.8070   -1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480    0.5111    0.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
  2 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 10  5  1  0
 27 17  1  0
 26 21  1  0
M  END
>  <_Model>  (88) 
0

>  <_Energy>  (88) 
0

$$$$
CC1(CNC(=O)Cc2cccs2)Cc2ccccc2C1
     RDKit          3D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.9707    1.1849   -3.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.7019   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    1.6985   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    1.4294    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    2.3017    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    3.3956    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    1.7967    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.7443    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.9152    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -0.3230    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -1.3976    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.9128    1.8903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.6107   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.6298    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.0581    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -2.2647    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -3.0251    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -2.5900   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -1.3886   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.7416   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  2  1  0
 12  8  1  0
 19 14  1  0
M  END
>  <_Model>  (89) 
0

>  <_Energy>  (89) 
0

$$$$
CC1(CNC(=O)Cc2cccs2)Cc2ccccc2C1
     RDKit          3D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.9707    1.1849   -3.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.7019   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    1.6985   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    1.4294    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    2.3017    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    3.3956    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    1.7967    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.7443    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.9152    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -0.3230    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -1.3976    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.9128    1.8903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.6107   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.6298    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.0581    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -2.2647    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -3.0251    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -2.5900   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -1.3886   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.7416   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  2  1  0
 12  8  1  0
 19 14  1  0
M  END
>  <_Model>  (90) 
0

>  <_Energy>  (90) 
0

$$$$
CC1(CNC(=O)Cc2cccs2)Cc2ccccc2C1
     RDKit          3D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.9707    1.1849   -3.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.7019   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    1.6985   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    1.4294    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    2.3017    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    3.3956    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    1.7967    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.7443    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.9152    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -0.3230    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -1.3976    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.9128    1.8903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.6107   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.6298    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.0581    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -2.2647    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -3.0251    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -2.5900   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -1.3886   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.7416   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  2  1  0
 12  8  1  0
 19 14  1  0
M  END
>  <_Model>  (91) 
0

>  <_Energy>  (91) 
0

$$$$
CC1(CNC(=O)Cc2cccs2)Cc2ccccc2C1
     RDKit          3D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.9707    1.1849   -3.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.7019   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    1.6985   -1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    1.4294    0.0705 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    2.3017    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    3.3956    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    1.7967    1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    0.7443    1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217    0.9152    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049   -0.3230    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -1.3976    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3671   -0.9128    1.8903 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.6107   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2757   -0.6298    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8335   -1.0581    1.2854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -2.2647    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -3.0251    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -2.5900   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3017   -1.3886   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8736   -0.7416   -1.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20  2  1  0
 12  8  1  0
 19 14  1  0
M  END
>  <_Model>  (92) 
0

>  <_Energy>  (92) 
0

$$$$
CC1(C)C(=O)NCCN1C(=O)[C@H]1CCC(=O)N(Cc2ccccn2)C1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.8869    1.5722   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    0.9714   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    1.2375   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    1.7546    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0514    2.9539    1.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    1.1270    2.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519   -0.3040    2.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -1.0528    1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.4869   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -1.3117   -1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581   -1.0749   -2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -2.5495   -0.7824 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3369   -3.1103   -2.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628   -2.1523   -2.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773   -1.4437   -1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841   -0.8591   -2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -1.4189   -0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805   -0.6458    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313    0.7533    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    1.8239    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    3.0991    0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    3.2763    1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    2.1621    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903    0.9103    1.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -2.2820    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 10  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  1  0
  9  2  1  0
 25 12  1  0
 24 19  1  0
M  END
>  <_Model>  (93) 
0

>  <_Energy>  (93) 
0

$$$$
CN(C)c1cccc([C@H]2CCCN2C[C@H](O)CN2CCOCC2)c1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -5.5727   -0.3218   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -0.5948   -0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869   -1.5703   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -0.6796    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -1.7857    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -1.8221    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.7420    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.3859    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    1.6075    0.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3519    2.5283    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    2.8167    2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    2.4819    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    1.2983    0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.9607   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.4800   -1.1751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3899    0.2192   -2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -0.8061   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -1.3830   -0.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -2.7490   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -3.3577   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -2.5364    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -1.2232   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.5647   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.4004   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8 24  2  0
 24  4  1  0
 13  9  1  0
 23 18  1  0
M  END
>  <_Model>  (94) 
0

>  <_Energy>  (94) 
0

$$$$
CN(C)c1cccc([C@H]2CCCN2C[C@H](O)CN2CCOCC2)c1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -5.5727   -0.3218   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -0.5948   -0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869   -1.5703   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -0.6796    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -1.7857    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -1.8221    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.7420    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.3859    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    1.6075    0.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3519    2.5283    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    2.8167    2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    2.4819    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    1.2983    0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.9607   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.4800   -1.1751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3899    0.2192   -2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -0.8061   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -1.3830   -0.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -2.7490   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -3.3577   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -2.5364    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -1.2232   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.5647   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.4004   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8 24  2  0
 24  4  1  0
 13  9  1  0
 23 18  1  0
M  END
>  <_Model>  (95) 
0

>  <_Energy>  (95) 
0

$$$$
CN(C)c1cccc([C@H]2CCCN2C[C@H](O)CN2CCOCC2)c1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -5.5727   -0.3218   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -0.5948   -0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869   -1.5703   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -0.6796    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -1.7857    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -1.8221    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.7420    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.3859    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    1.6075    0.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3519    2.5283    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    2.8167    2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    2.4819    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    1.2983    0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.9607   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.4800   -1.1751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3899    0.2192   -2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -0.8061   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -1.3830   -0.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -2.7490   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -3.3577   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -2.5364    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -1.2232   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.5647   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.4004   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8 24  2  0
 24  4  1  0
 13  9  1  0
 23 18  1  0
M  END
>  <_Model>  (96) 
0

>  <_Energy>  (96) 
0

$$$$
CN(C)c1cccc([C@H]2CCCN2C[C@H](O)CN2CCOCC2)c1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -5.5727   -0.3218   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -0.5948   -0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869   -1.5703   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -0.6796    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -1.7857    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -1.8221    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.7420    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.3859    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    1.6075    0.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3519    2.5283    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    2.8167    2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    2.4819    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    1.2983    0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.9607   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.4800   -1.1751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3899    0.2192   -2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -0.8061   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -1.3830   -0.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -2.7490   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -3.3577   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -2.5364    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -1.2232   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.5647   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.4004   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8 24  2  0
 24  4  1  0
 13  9  1  0
 23 18  1  0
M  END
>  <_Model>  (97) 
0

>  <_Energy>  (97) 
0

$$$$
CN(C)c1cccc([C@H]2CCCN2C[C@H](O)CN2CCOCC2)c1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -5.5727   -0.3218   -1.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5821   -0.5948   -0.4625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5869   -1.5703   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2982   -0.6796    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -1.7857    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -1.8221    1.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.7420    1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.3859    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    1.6075    0.4058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3519    2.5283    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767    2.8167    2.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9065    2.4819    0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218    1.2983    0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.9607   -1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0950    0.4800   -1.1751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3899    0.2192   -2.5576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -0.8061   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974   -1.3830   -0.6634 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911   -2.7490   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -3.3577   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029   -2.5364    0.2723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -1.2232   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -0.5647   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    0.4004   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  9  8  1  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  8 24  2  0
 24  4  1  0
 13  9  1  0
 23 18  1  0
M  END
>  <_Model>  (98) 
0

>  <_Energy>  (98) 
0

$$$$
C[C@H]1CCC[C@H]1NC(=O)C(=O)Nc1cnc(-c2ccccc2)s1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.4035   -1.6124    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -0.6387   -0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7440    0.7997   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222    1.6856   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    0.7545   -2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -0.5120   -1.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9426   -0.3614   -0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -0.6001   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -1.0724   -2.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.2004    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    0.3319    1.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -0.5146   -0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -0.2593    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.3033    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.3668    1.8615 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -0.1451    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406   -0.2252    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    0.2660    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6831    0.2185    2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -0.3232    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319   -0.8158    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -0.7675   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -0.7245   -0.4620 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
  6  2  1  0
 23 13  1  0
 22 17  1  0
M  END
>  <_Model>  (99) 
0

>  <_Energy>  (99) 
0

$$$$
C[C@H]1CCC[C@H]1NC(=O)C(=O)Nc1cnc(-c2ccccc2)s1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.4035   -1.6124    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184   -0.6387   -0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7440    0.7997   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1222    1.6856   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3310    0.7545   -2.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -0.5120   -1.4340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9426   -0.3614   -0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593   -0.6001   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338   -1.0724   -2.0837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -0.2004    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    0.3319    1.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6890   -0.5146   -0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246   -0.2593    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.3033    1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.3668    1.8615 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -0.1451    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6406   -0.2252    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2917    0.2660    2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6831    0.2185    2.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4528   -0.3232    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8319   -0.8158    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -0.7675   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2740   -0.7245   -0.4620 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
  6  2  1  0
 23 13  1  0
 22 17  1  0
M  END
>  <_Model>  (100) 
0

>  <_Energy>  (100) 
0

$$$$
COCCCNC(=O)c1cc2c3ccccc3n3c(=O)c4c(OC)c(OC)ccc4c(n1)c23
     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.8913    3.2694   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767    2.3032    0.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    2.3367    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4560    1.6717   -1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    0.1809   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -0.0649   -1.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1268   -1.1507   -1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -1.9291   -2.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6665   -1.3155   -1.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -2.2807   -2.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -2.3633   -1.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -3.1485   -2.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984   -4.1837   -3.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9544   -4.7676   -3.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550   -4.3367   -2.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348   -3.3137   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -2.7294   -1.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -1.7152   -0.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494   -0.9416    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1356   -1.1866    0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891    0.1169    1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    0.9363    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    0.8729    2.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012    0.0696    3.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0819    1.9072    2.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7917    2.6824    3.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1026    3.7291    4.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7090    2.0228    2.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    1.2080    1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    0.2587    0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1414   -0.5749   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.4740   -0.5507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -1.5039   -0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 32  9  1  0
 33 11  2  0
 17 12  1  0
 33 18  1  0
 30 21  1  0
M  END
>  <_Model>  (101) 
0

>  <_Energy>  (101) 
0

$$$$
O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.3075    1.2156   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.1496   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -0.5387   -0.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -0.1400   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -1.0271    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -0.7083    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215    0.4987   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210    0.8060   -0.5131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    1.3904   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    1.0716   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -0.5917   -0.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1344   -0.8209    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324   -0.8375    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -1.2765    2.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -0.2539    0.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    0.0076    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    0.7890   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    1.0523   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    0.5351   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    0.8554   -0.4941 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -0.2408    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -0.5010    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    0.2035   -0.5132 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
  7  9  1  0
  9 10  2  0
 11  2  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 10  4  1  0
 23 11  1  0
 22 16  1  0
M  END
>  <_Model>  (102) 
0

>  <_Energy>  (102) 
0

$$$$
O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.3075    1.2156   -1.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3289    0.1496   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606   -0.5387   -0.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069   -0.1400   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881   -1.0271    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -0.7083    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215    0.4987   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8210    0.8060   -0.5131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5667    1.3904   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2084    1.0716   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -0.5917   -0.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1344   -0.8209    1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6324   -0.8375    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -1.2765    2.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -0.2539    0.4024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    0.0076    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0261    0.7890   -0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852    1.0523   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    0.5351   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    0.8554   -0.4941 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9392   -0.2408    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -0.5010    1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    0.2035   -0.5132 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
  7  9  1  0
  9 10  2  0
 11  2  1  1
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 15 23  1  0
 10  4  1  0
 23 11  1  0
 22 16  1  0
M  END
>  <_Model>  (103) 
0

>  <_Energy>  (103) 
0

$$$$
CCc1cccc(C)c1NCc1nc(-c2ccc(Cl)cc2)no1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.6296    2.6268    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    1.9752   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    0.9178   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    1.3058   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156    0.3881   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886   -0.9305   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.3456    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -2.7822    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -0.4203    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.8690    0.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -1.4395   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -1.3658   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -0.4550   -0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.9244   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -0.2237    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.7209   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890   -0.0413    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    1.1402    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7462    1.9754    1.5444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.6487    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.9686    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.0643   -1.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -2.3579   -1.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
  9  3  1  0
 23 12  1  0
 21 15  1  0
M  END
>  <_Model>  (104) 
0

>  <_Energy>  (104) 
0

$$$$
CCc1cccc(C)c1NCc1nc(-c2ccc(Cl)cc2)no1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.6296    2.6268    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    1.9752   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    0.9178   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    1.3058   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156    0.3881   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886   -0.9305   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.3456    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -2.7822    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -0.4203    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.8690    0.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -1.4395   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -1.3658   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -0.4550   -0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.9244   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -0.2237    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.7209   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890   -0.0413    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    1.1402    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7462    1.9754    1.5444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.6487    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.9686    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.0643   -1.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -2.3579   -1.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
  9  3  1  0
 23 12  1  0
 21 15  1  0
M  END
>  <_Model>  (105) 
0

>  <_Energy>  (105) 
0

$$$$
CCc1cccc(C)c1NCc1nc(-c2ccc(Cl)cc2)no1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.6296    2.6268    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    1.9752   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8771    0.9178   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    1.3058   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2156    0.3881   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886   -0.9305   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -1.3456    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284   -2.7822    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -0.4203    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3432   -0.8690    0.3859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -1.4395   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -1.3658   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -0.4550   -0.1197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.9244   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -0.2237    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3522   -0.7209   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890   -0.0413    0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    1.1402    0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7462    1.9754    1.5444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    1.6487    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9463    0.9686    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.0643   -1.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537   -2.3579   -1.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 14 22  2  0
 22 23  1  0
  9  3  1  0
 23 12  1  0
 21 15  1  0
M  END
>  <_Model>  (106) 
0

>  <_Energy>  (106) 
0

$$$$
C=CCc1cc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc(OC)c1OC
     RDKit          3D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -5.2705   -2.5807    2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -1.8817    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -0.4417    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -0.2846    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.4853    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -0.3811   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.6459    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -1.4500   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.0286    1.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -0.4850    2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.5731    3.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    1.9709    2.9409 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    2.3122    2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    1.4330    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    1.2715    0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    0.2898   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    0.0147   -1.6475 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -0.4682   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -1.5130   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835   -2.2019   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4697   -1.8671   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381   -0.8539   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -0.1495   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.7733    0.9268 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    2.3437    2.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.2534    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.0998   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    0.1244   -1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.4479   -3.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    1.8453   -3.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -0.0111   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    0.1706   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163   -0.5277   -2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
  6 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 31  4  1  0
 26  9  1  0
 24 14  1  0
 23 18  1  0
M  END
>  <_Model>  (107) 
0

>  <_Energy>  (107) 
0

$$$$
C=CCc1cc(C(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)cc(OC)c1OC
     RDKit          3D

 33 36  0  0  0  0  0  0  0  0999 V2000
   -5.2705   -2.5807    2.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -1.8817    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9575   -0.4417    1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -0.2846    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.4853    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257   -0.3811   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.6459    0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -1.4500   -0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512   -0.0286    1.7609 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518   -0.4850    2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    0.5731    3.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    1.9709    2.9409 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    2.3122    2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    1.4330    0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    1.2715    0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    0.2898   -0.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7522    0.0147   -1.6475 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -0.4682   -0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2744   -1.5130   -1.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835   -2.2019   -1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4697   -1.8671   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381   -0.8539   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417   -0.1495   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622    0.7733    0.9268 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9039    2.3437    2.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1907    1.2534    2.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480   -0.0998   -1.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144    0.1244   -1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013    0.4479   -3.2608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688    1.8453   -3.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -0.0111   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447    0.1706   -1.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4163   -0.5277   -2.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 12 25  1  0
 25 26  1  0
  6 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  2  0
 31 32  1  0
 32 33  1  0
 31  4  1  0
 26  9  1  0
 24 14  1  0
 23 18  1  0
M  END
>  <_Model>  (108) 
0

>  <_Energy>  (108) 
0

$$$$
Cc1ccn2c(=O)c(C(=O)N(C)C[C@@H]3CCCO3)cnc2c1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.5527    0.2076    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    0.0253    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    1.0225    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    0.9148    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.1434    0.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -0.1944    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    0.6521    0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.3540   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -1.6176   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -2.5800   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -0.7906   -1.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    0.3899   -2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.9647   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.0196   -0.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    0.0030    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    1.3404    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.2023    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    1.3469   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -2.2499   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -2.1602   -0.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -1.1404   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -1.0115    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22  2  2  0
 21  5  1  0
 18 14  1  0
M  END
>  <_Model>  (109) 
0

>  <_Energy>  (109) 
0

$$$$
Cc1ccn2c(=O)c(C(=O)N(C)C[C@@H]3CCCO3)cnc2c1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.5527    0.2076    0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    0.0253    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    1.0225    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    0.9148    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.1434    0.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9030   -0.1944    0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    0.6521    0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -1.3540   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591   -1.6176   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   -2.5800   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7620   -0.7906   -1.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    0.3899   -2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2174   -0.9647   -1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.0196   -0.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    0.0030    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811    1.3404    1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    2.2023    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9660    1.3469   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2513   -2.2499   -0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114   -2.1602   -0.7458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -1.1404   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556   -1.0115    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22  2  2  0
 21  5  1  0
 18 14  1  0
M  END
>  <_Model>  (110) 
0

>  <_Energy>  (110) 
0

$$$$
Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)Cc3ccc(-n4cnnn4)cc3)C2)nc1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -9.2808    1.9455   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8740    1.4767   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410    2.0253    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    1.5396    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129    0.5070   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -0.0666   -0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.2580    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.1354    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -0.6337    0.2555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0398   -2.0502    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -2.9296    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -2.2995    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.9284    0.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.3348    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    0.8807    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -1.2733    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320   -0.6062    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -0.3871    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.2187    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119    0.6215   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    1.2310   -0.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6914    1.7075   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    2.1796   -1.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1281    1.9977    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880    1.4260    0.5921 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    0.4138   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.1974   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.0391    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049   -0.0528   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592    0.4376   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 26  1  0
 26 27  2  0
 13 28  1  0
  5 29  1  0
 29 30  2  0
 30  2  1  0
 28  9  1  0
 27 17  1  0
 25 21  1  0
M  END
>  <_Model>  (111) 
0

>  <_Energy>  (111) 
0

$$$$
Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)Cc3ccc(-n4cnnn4)cc3)C2)nc1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -9.2808    1.9455   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8740    1.4767   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410    2.0253    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    1.5396    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129    0.5070   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -0.0666   -0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.2580    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.1354    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -0.6337    0.2555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0398   -2.0502    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -2.9296    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -2.2995    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.9284    0.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.3348    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    0.8807    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -1.2733    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320   -0.6062    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -0.3871    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.2187    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119    0.6215   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    1.2310   -0.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6914    1.7075   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    2.1796   -1.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1281    1.9977    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880    1.4260    0.5921 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    0.4138   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.1974   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.0391    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049   -0.0528   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592    0.4376   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 26  1  0
 26 27  2  0
 13 28  1  0
  5 29  1  0
 29 30  2  0
 30  2  1  0
 28  9  1  0
 27 17  1  0
 25 21  1  0
M  END
>  <_Model>  (112) 
0

>  <_Energy>  (112) 
0

$$$$
Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)Cc3ccc(-n4cnnn4)cc3)C2)nc1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -9.2808    1.9455   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8740    1.4767   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0410    2.0253    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    1.5396    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3129    0.5070   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -0.0666   -0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881    0.2580    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.1354    1.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -0.6337    0.2555 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0398   -2.0502    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8042   -2.9296    0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260   -2.2995    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -0.9284    0.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963   -0.3348    0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    0.8807    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -1.2733    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4320   -0.6062    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508   -0.3871    1.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    0.2187    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9119    0.6215   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654    1.2310   -0.3798 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6914    1.7075   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8975    2.1796   -1.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1281    1.9977    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0880    1.4260    0.5921 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    0.4138   -1.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.1974   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.0391    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1049   -0.0528   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592    0.4376   -1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 26  1  0
 26 27  2  0
 13 28  1  0
  5 29  1  0
 29 30  2  0
 30  2  1  0
 28  9  1  0
 27 17  1  0
 25 21  1  0
M  END
>  <_Model>  (113) 
0

>  <_Energy>  (113) 
0

$$$$
C[C@@H](CC1CC1)[NH2+][C@H](C)c1ccc(F)cn1
     RDKit          3D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -1.6685   -2.6377   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -1.1705   -0.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5595   -0.2803   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610    1.1623   -0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047    2.2060   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    2.1651    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -0.7522    0.3439 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699   -1.2571    0.2680 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3149   -2.1598    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -0.0667    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905   -0.2150    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1870    0.9294    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    2.1723    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    3.2843    0.1667 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246    2.2425    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134    1.1515    0.3917 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  1
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  6  4  1  0
 16 10  1  0
M  CHG  1   7   1
M  END
>  <_Model>  (114) 
0

>  <_Energy>  (114) 
0

$$$$
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.0580   -2.5575   -1.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9317   -2.5449   -0.4041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -3.5215    0.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743   -1.2840    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126   -1.2489    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   -0.0413    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    1.1213    1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    1.0804    0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -0.1326   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -0.1819   -1.1419 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416    0.2524   -2.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -1.4376   -0.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0364    1.0282   -0.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497    0.7298    0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9496   -0.0892    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395    0.5650   -0.3791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    0.0182   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.1148   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559   -1.6466   -1.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -1.0593   -0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4606    0.0568    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4292    0.6093    1.1276 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700    0.5750    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9287    1.7458    1.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    2.8360    0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    1.5760    2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786    0.7310   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712    1.6131   -1.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 16 27  1  0
 27 28  1  0
  9  4  1  0
 28 13  1  0
 23 17  1  0
M  CHG  4   2   1   3  -1  24   1  26  -1
M  END
>  <_Model>  (115) 
0

>  <_Energy>  (115) 
0

$$$$
COc1ccccc1NC(=O)[C@@]1(c2ccccc2)CC1(Cl)Cl
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.9338    2.6484   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    1.5535   -0.4530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.2918   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    0.0120   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847   -1.3101   -1.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -2.3539   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3273   -2.0848   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956   -0.7675   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018   -0.4122    0.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -1.2374    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -2.4594    1.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -0.4944    1.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4052    0.0369    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016    1.3320    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970    1.7923   -0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    0.9623   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -0.3276   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366   -0.7835    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0032   -1.0832    2.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2182    0.1867    3.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    0.1260    3.8643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    1.6444    3.4755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 12 10  1  6
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
  8  3  1  0
 20 12  1  0
 18 13  1  0
M  END
>  <_Model>  (116) 
0

>  <_Energy>  (116) 
0

$$$$
CC[C@H]1CCCC[C@H]1NC(=O)NNC(=O)c1ccc(Cl)cc1OC
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -2.8541    2.8162    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    1.6585   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308    0.4598    0.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6708   -0.6079   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662   -1.8083    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -2.4136    1.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -1.3659    1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -0.1450    0.9970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5734   -0.4893   -0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -0.5851    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -0.3287    1.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833   -1.0174   -0.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898   -0.9437   -0.7560 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -0.2520   -1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243    0.0220   -2.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.1597   -1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    0.6034   -2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    1.0156   -2.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6306    0.9871   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2665    1.4862   -0.9746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    0.5572   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    0.1503   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.2791    0.8648 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2444    0.0563    2.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
  8  3  1  0
 22 16  1  0
M  END
>  <_Model>  (117) 
0

>  <_Energy>  (117) 
0

$$$$
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5790    0.2011   -3.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    0.0039   -2.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5021   -0.8948   -3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.2933   -2.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.3797   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8017   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.0569   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.1059   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.5073   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634    1.8013   -0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.5308    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.3614    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.3454    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.5616    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5813    4.8892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.4549    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    1.4412    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.5972   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4478   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.9430    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.0545    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0043    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.4001    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5106    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 11  1  0
 24 19  1  0
M  CHG  1  19   1
M  END
>  <_Model>  (118) 
0

>  <_Energy>  (118) 
0

$$$$
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5790    0.2011   -3.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    0.0039   -2.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5021   -0.8948   -3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.2933   -2.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.3797   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8017   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.0569   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.1059   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.5073   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634    1.8013   -0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.5308    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.3614    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.3454    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.5616    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5813    4.8892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.4549    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    1.4412    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.5972   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4478   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.9430    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.0545    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0043    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.4001    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5106    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 11  1  0
 24 19  1  0
M  CHG  1  19   1
M  END
>  <_Model>  (119) 
0

>  <_Energy>  (119) 
0

$$$$
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5790    0.2011   -3.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    0.0039   -2.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5021   -0.8948   -3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.2933   -2.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.3797   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8017   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.0569   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.1059   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.5073   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634    1.8013   -0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.5308    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.3614    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.3454    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.5616    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5813    4.8892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.4549    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    1.4412    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.5972   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4478   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.9430    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.0545    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0043    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.4001    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5106    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 11  1  0
 24 19  1  0
M  CHG  1  19   1
M  END
>  <_Model>  (120) 
0

>  <_Energy>  (120) 
0

$$$$
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5790    0.2011   -3.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    0.0039   -2.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5021   -0.8948   -3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.2933   -2.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.3797   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8017   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.0569   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.1059   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.5073   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634    1.8013   -0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.5308    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.3614    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.3454    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.5616    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5813    4.8892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.4549    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    1.4412    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.5972   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4478   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.9430    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.0545    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0043    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.4001    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5106    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 11  1  0
 24 19  1  0
M  CHG  1  19   1
M  END
>  <_Model>  (121) 
0

>  <_Energy>  (121) 
0

$$$$
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5790    0.2011   -3.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    0.0039   -2.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5021   -0.8948   -3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.2933   -2.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.3797   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8017   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.0569   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.1059   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.5073   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634    1.8013   -0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.5308    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.3614    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.3454    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.5616    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5813    4.8892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.4549    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    1.4412    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.5972   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4478   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.9430    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.0545    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0043    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.4001    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5106    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 11  1  0
 24 19  1  0
M  CHG  1  19   1
M  END
>  <_Model>  (122) 
0

>  <_Energy>  (122) 
0

$$$$
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5790    0.2011   -3.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    0.0039   -2.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5021   -0.8948   -3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.2933   -2.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.3797   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8017   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.0569   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.1059   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.5073   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634    1.8013   -0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.5308    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.3614    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.3454    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.5616    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5813    4.8892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.4549    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    1.4412    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.5972   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4478   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.9430    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.0545    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0043    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.4001    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5106    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 11  1  0
 24 19  1  0
M  CHG  1  19   1
M  END
>  <_Model>  (123) 
0

>  <_Energy>  (123) 
0

$$$$
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5790    0.2011   -3.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    0.0039   -2.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5021   -0.8948   -3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.2933   -2.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.3797   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8017   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.0569   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.1059   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.5073   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634    1.8013   -0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.5308    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.3614    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.3454    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.5616    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5813    4.8892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.4549    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    1.4412    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.5972   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4478   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.9430    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.0545    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0043    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.4001    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5106    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 11  1  0
 24 19  1  0
M  CHG  1  19   1
M  END
>  <_Model>  (124) 
0

>  <_Energy>  (124) 
0

$$$$
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5790    0.2011   -3.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    0.0039   -2.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5021   -0.8948   -3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.2933   -2.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.3797   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8017   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.0569   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.1059   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.5073   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634    1.8013   -0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.5308    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.3614    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.3454    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.5616    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5813    4.8892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.4549    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    1.4412    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.5972   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4478   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.9430    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.0545    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0043    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.4001    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5106    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 11  1  0
 24 19  1  0
M  CHG  1  19   1
M  END
>  <_Model>  (125) 
0

>  <_Energy>  (125) 
0

$$$$
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5790    0.2011   -3.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    0.0039   -2.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5021   -0.8948   -3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.2933   -2.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.3797   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8017   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.0569   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.1059   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.5073   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634    1.8013   -0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.5308    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.3614    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.3454    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.5616    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5813    4.8892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.4549    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    1.4412    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.5972   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4478   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.9430    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.0545    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0043    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.4001    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5106    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 11  1  0
 24 19  1  0
M  CHG  1  19   1
M  END
>  <_Model>  (126) 
0

>  <_Energy>  (126) 
0

$$$$
C[C@H](CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1)C[NH+]1CCCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -3.5790    0.2011   -3.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7044    0.0039   -2.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5021   -0.8948   -3.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270   -0.2933   -2.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.3797   -1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -0.8017   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5527    0.0569   -1.3677 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    0.1059   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    0.5073   -0.2729 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7634    1.8013   -0.8911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987    0.5308    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.3614    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.3454    2.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569    0.5616    3.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507    0.5813    4.8892 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    1.4549    3.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787    1.4412    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -0.5972   -1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -0.4478   -0.2242 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    0.9430    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    1.0545    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8182   -0.0043    2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058   -1.4001    2.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.5106    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 11  1  0
 24 19  1  0
M  CHG  1  19   1
M  END
>  <_Model>  (127) 
0

>  <_Energy>  (127) 
0

$$$$
CCc1cc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)ccn1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.7448    1.7293    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.7713    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.5730   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.5766    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.5628    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.5483    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.2134    2.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.3909    0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -1.3112    1.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5591   -2.5234    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -2.0732   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -2.8061   -1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.6976   -0.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    0.1115   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.6203   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510   -0.2532   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134    0.1585   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955    1.4490   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    2.3264   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.9168   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    3.0645   -0.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.1353    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -1.6803   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -1.5973   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099   -0.5012   -0.7363 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25  3  1  0
 22  9  1  0
 20 15  1  0
M  END
>  <_Model>  (128) 
0

>  <_Energy>  (128) 
0

$$$$
CCc1cc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)ccn1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.7448    1.7293    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.7713    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.5730   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.5766    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.5628    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.5483    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.2134    2.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.3909    0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -1.3112    1.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5591   -2.5234    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -2.0732   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -2.8061   -1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.6976   -0.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    0.1115   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.6203   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510   -0.2532   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134    0.1585   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955    1.4490   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    2.3264   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.9168   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    3.0645   -0.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.1353    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -1.6803   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -1.5973   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099   -0.5012   -0.7363 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25  3  1  0
 22  9  1  0
 20 15  1  0
M  END
>  <_Model>  (129) 
0

>  <_Energy>  (129) 
0

$$$$
CCc1cc(C(=O)N[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)ccn1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.7448    1.7293    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.7713    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.5730   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256    0.5766    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -0.5628    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6070   -0.5483    1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4093    0.2134    2.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -1.3909    0.6975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -1.3112    1.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5591   -2.5234    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -2.0732   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246   -2.8061   -1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350   -0.6976   -0.6203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7036    0.1115   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.6203   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510   -0.2532   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4134    0.1585   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955    1.4490   -0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5136    2.3264   -0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2468    1.9168   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605    3.0645   -0.5408 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013   -0.1353    0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819   -1.6803   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6234   -1.5973   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4099   -0.5012   -0.7363 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 13 22  1  0
  5 23  2  0
 23 24  1  0
 24 25  2  0
 25  3  1  0
 22  9  1  0
 20 15  1  0
M  END
>  <_Model>  (130) 
0

>  <_Energy>  (130) 
0

$$$$
CC(=O)NCC[C@H]1CN(Cc2cc3ccccc3[nH]c2=O)CCO1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.8716    2.7162    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    1.2248    0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    0.4417    1.3505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    0.8422    0.1411 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7003   -0.5394    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -1.3836   -0.9620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -2.0958   -0.4187 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4922   -1.7238   -1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -2.3935   -0.7955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -1.8597    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -0.3936    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    0.0982   -0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488    1.5354   -0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8963    2.0573   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    3.4408   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    4.3032   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    3.7884    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9976    2.4062    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    1.8762    1.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    0.5347    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    0.1223    1.9706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -3.8473   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228   -4.2221    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -3.5231   -0.5103 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
  9 22  1  0
 22 23  1  0
 23 24  1  0
 24  7  1  0
 20 11  1  0
 18 13  1  0
M  END
>  <_Model>  (131) 
0

>  <_Energy>  (131) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (132) 
0

>  <_Energy>  (132) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (133) 
0

>  <_Energy>  (133) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (134) 
0

>  <_Energy>  (134) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (135) 
0

>  <_Energy>  (135) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (136) 
0

>  <_Energy>  (136) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (137) 
0

>  <_Energy>  (137) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (138) 
0

>  <_Energy>  (138) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (139) 
0

>  <_Energy>  (139) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (140) 
0

>  <_Energy>  (140) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (141) 
0

>  <_Energy>  (141) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (142) 
0

>  <_Energy>  (142) 
0

$$$$
O=C(CNC(=O)NCCCN1CCCCCC1=O)Nc1ccc(F)c(F)c1
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -4.1058    1.5692   -3.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928    1.6257   -1.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    2.4163   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    1.5334   -1.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.8886   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    1.0296    0.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756    0.0598   -0.0959 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425   -0.6784    1.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    0.1615    2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    0.8608    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -0.0440    0.8573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.8246    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6679   -0.3627    1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.8665    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.4306   -0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276   -1.0133   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.1810   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624    0.3358   -1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516    1.0084   -0.7735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3887    0.1796   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7098   -0.3809    0.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8155   -1.2252    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5982   -1.5123   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6524   -2.3295   -0.3110 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2876   -0.9617   -1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419   -1.2515   -2.7544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1917   -0.1124   -1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 17 11  1  0
 27 20  1  0
M  END
>  <_Model>  (143) 
0

>  <_Energy>  (143) 
0

$$$$
C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]12
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    5.5042    2.1498   -3.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670    1.4218   -2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8726    0.5304   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.3790   -0.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6290   -0.4280    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7440   -1.1091    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6192   -1.9029    2.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3874   -2.0125    2.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2792   -2.7771    3.9441 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2679   -1.3444    2.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -0.5474    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2944    0.1621    0.6746 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    0.2059    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.3582    2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    1.1036    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    1.6343   -0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    1.2043    0.6669 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    1.8529   -0.1097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5235    2.1391    0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5798    1.2829   -0.0606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1352    1.6119   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140    1.0115   -1.3149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1841   -0.4033   -0.9958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5024   -1.6657   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   -2.4844   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171   -1.4620    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1430   -0.1699    0.1749 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  3  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
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 18 17  1  1
 18 19  1  0
 20 19  1  1
 20 21  1  0
 22 21  1  1
 22 23  1  0
 23 24  1  1
 24 25  1  0
 25 26  1  0
 27 26  1  6
 11  5  1  0
 22 18  1  0
 27 23  1  0
 27 20  1  0
M  END
>  <_Model>  (144) 
0

>  <_Energy>  (144) 
0

$$$$
CSC[C@@H]1CCN(c2nccc(OCc3ccccc3)n2)C1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.7859    1.2657   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2968   -0.3161   -1.7158 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127   -0.9468   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133   -0.1650   -0.2276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9971   -0.1674   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    0.1802   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -0.2453    0.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -0.6531    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.3447    2.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.7186    2.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.4308    2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.7219    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -0.4179    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    0.3390   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.6069   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    1.7678   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    2.0080   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    1.0875   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -0.0772   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -0.3193   -1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.3264    0.6832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -0.7812    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  2  0
  7 22  1  0
 22  4  1  0
 21  8  1  0
 20 15  1  0
M  END
>  <_Model>  (145) 
0

>  <_Energy>  (145) 
0

$$$$
CSC[C@@H]1CCN(c2nccc(OCc3ccccc3)n2)C1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -6.7859    1.2657   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2968   -0.3161   -1.7158 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127   -0.9468   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9133   -0.1650   -0.2276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9971   -0.1674   -1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6201    0.1802   -0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -0.2453    0.5037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -0.6531    1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -1.3447    2.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.7186    2.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6409   -1.4308    2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -0.7219    1.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -0.4179    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    0.3390   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    0.6069   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    1.7678   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3705    2.0080   -0.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0606    1.0875   -1.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4243   -0.0772   -1.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958   -0.3193   -1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.3264    0.6832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -0.7812    0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 12 21  2  0
  7 22  1  0
 22  4  1  0
 21  8  1  0
 20 15  1  0
M  END
>  <_Model>  (146) 
0

>  <_Energy>  (146) 
0

$$$$
C[C@@H](CC[NH2+][C@H]1CC[C@H](c2ccccc2)CC1)[S@](C)=O
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.3208    0.4642    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2730    1.7212    0.9062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0981    2.6542    1.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    2.0235    1.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    1.6474    0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    1.0685    0.2293 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2496   -0.3557    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272   -1.0181    0.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -0.9980   -0.6837 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5786   -1.6587   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609   -2.8130   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -3.4411   -1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853   -2.9249   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9213   -1.7805   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6767   -1.1508   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2521    0.4350   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721    1.0896   -1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2088    1.3529   -0.8917 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6708    0.2993   -1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    0.5204   -1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  9 16  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  1
 18 20  2  0
 17  6  1  0
 15 10  1  0
M  CHG  1   5   1
M  END
>  <_Model>  (147) 
0

>  <_Energy>  (147) 
0

$$$$
CC1(C)C[NH+](CC(=O)Nc2nc3c(s2)CCCC3)CCS1
     RDKit          3D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.0321    0.2977   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -0.0887   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154    0.8070    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.0608   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   -0.3892    0.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.0283    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    1.4953    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015    2.0868    1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    2.1313    0.8841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    1.5368    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    0.2960    0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    0.1157   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.2280   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    2.5438    0.4646 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    1.2921   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620   -0.1306   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.0491   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -1.2017   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -1.8588    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -2.2086    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.8463   -0.1008 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 14 10  1  0
 18 12  1  0
M  CHG  1   5   1
M  END
>  <_Model>  (148) 
0

>  <_Energy>  (148) 
0

$$$$
CC1(C)C[NH+](CC(=O)Nc2nc3c(s2)CCCC3)CCS1
     RDKit          3D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.0321    0.2977   -1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595   -0.0887   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154    0.8070    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.0608   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   -0.3892    0.6319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5669    0.0283    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096    1.4953    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4015    2.0868    1.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    2.1313    0.8841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    1.5368    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0972    0.2960    0.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4271    0.1157   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.2280   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    2.5438    0.4646 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6900    1.2921   -0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620   -0.1306   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.0491   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   -1.2017   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -1.8588    0.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6633   -2.2086    1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8055   -1.8463   -0.1008 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21  2  1  0
 14 10  1  0
 18 12  1  0
M  CHG  1   5   1
M  END
>  <_Model>  (149) 
0

>  <_Energy>  (149) 
0

$$$$
CC(C)Oc1cccnc1C(=O)NCc1ccc(-n2ccnc2)cc1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.2619    1.0481    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    1.1676    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    2.5908    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    0.2330   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -0.1616   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    0.3428   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -0.0065   -3.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -0.8660   -3.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -1.4015   -2.7317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.0632   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -1.7543   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -1.6461    0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -2.5022   -0.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -2.9959    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.9283    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -1.7975   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -0.7588   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    0.1753    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    1.2491    1.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    1.5040    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779    2.6482    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    3.1151    2.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    2.2647    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    0.0442    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.9992    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 24  1  0
 24 25  2  0
 10  5  1  0
 25 15  1  0
 23 19  1  0
M  END
>  <_Model>  (150) 
0

>  <_Energy>  (150) 
0

$$$$
CC(C)Oc1cccnc1C(=O)NCc1ccc(-n2ccnc2)cc1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.2619    1.0481    2.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    1.1676    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    2.5908    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    0.2330   -0.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -0.1616   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    0.3428   -2.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -0.0065   -3.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170   -0.8660   -3.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -1.4015   -2.7317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2555   -1.0632   -1.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397   -1.7543   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658   -1.6461    0.8192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -2.5022   -0.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -2.9959    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532   -1.9283    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -1.7975   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176   -0.7588   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    0.1753    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2775    1.2491    1.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4660    1.5040    0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9779    2.6482    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    3.1151    2.0841 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    2.2647    2.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    0.0442    1.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -0.9992    1.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 18 24  1  0
 24 25  2  0
 10  5  1  0
 25 15  1  0
 23 19  1  0
M  END
>  <_Model>  (151) 
0

>  <_Energy>  (151) 
0

$$$$
CCc1nn(C)cc1C[NH2+]CCn1ccnc1
     RDKit          3D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.5076    1.8079    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    0.6867    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -0.3127    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.4201    0.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -2.0660   -0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509   -3.2907   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -1.4423   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -0.2857   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    0.7478   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    0.2479   -0.7150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.0204    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -0.4419    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    0.4681    0.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    0.2515   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128    1.4546   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    2.3844   -0.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    1.7469    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8  3  1  0
 17 13  1  0
M  CHG  1  10   1
M  END
>  <_Model>  (152) 
0

>  <_Energy>  (152) 
0

$$$$
CCc1nn(C)cc1C[NH2+]CCn1ccnc1
     RDKit          3D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.5076    1.8079    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    0.6867    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -0.3127    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.4201    0.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -2.0660   -0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509   -3.2907   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -1.4423   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -0.2857   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    0.7478   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    0.2479   -0.7150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.0204    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -0.4419    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    0.4681    0.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    0.2515   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128    1.4546   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    2.3844   -0.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    1.7469    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8  3  1  0
 17 13  1  0
M  CHG  1  10   1
M  END
>  <_Model>  (153) 
0

>  <_Energy>  (153) 
0

$$$$
CCc1nn(C)cc1C[NH2+]CCn1ccnc1
     RDKit          3D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.5076    1.8079    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    0.6867    1.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -0.3127    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.4201    0.5249 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -2.0660   -0.5956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509   -3.2907   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -1.4423   -1.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -0.2857   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689    0.7478   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    0.2479   -0.7150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    0.0204    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -0.4419    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    0.4681    0.1536 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3243    0.2515   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9128    1.4546   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    2.3844   -0.3914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809    1.7469    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8  3  1  0
 17 13  1  0
M  CHG  1  10   1
M  END
>  <_Model>  (154) 
0

>  <_Energy>  (154) 
0

$$$$
CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1=O
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.2707    2.2555    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.1479    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -0.1914    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -0.5993    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442   -1.7393    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016   -2.4930   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -2.1128   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -0.9768   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -0.7156   -0.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.0898    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -0.5931    0.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9004    0.3674    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    1.3746    1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.0558   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    0.5572    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.7607    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640    2.3002    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    1.6302    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3160    2.1950    0.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4230    3.2591    1.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2640    1.5707    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    0.4243   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -0.1123   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -1.2872   -1.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -1.9865   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -0.7556   -1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -1.1085   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -1.6148   -2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
 27 28  2  0
  8  3  1  0
 27  9  1  0
 23 15  1  0
M  CHG  2  19   1  21  -1
M  END
>  <_Model>  (155) 
0

>  <_Energy>  (155) 
0

$$$$
CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2OC)CC1=O
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.2707    2.2555    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2476    1.1479    1.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574   -0.1914    0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -0.5993    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442   -1.7393    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016   -2.4930   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -2.1128   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -0.9768   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -0.7156   -0.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.0898    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -0.5931    0.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9004    0.3674    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900    1.3746    1.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.0558   -0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    0.5572    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5819    1.7607    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8640    2.3002    0.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665    1.6302    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3160    2.1950    0.5938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4230    3.2591    1.2182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2640    1.5707    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7981    0.4243   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -0.1123   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2256   -1.2872   -1.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -1.9865   -1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -0.7556   -1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   -1.1085   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -1.6148   -2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 11 26  1  0
 26 27  1  0
 27 28  2  0
  8  3  1  0
 27  9  1  0
 23 15  1  0
M  CHG  2  19   1  21  -1
M  END
>  <_Model>  (156) 
0

>  <_Energy>  (156) 
0

$$$$
CCC[C@@](C)(C/C=C/c1ccccc1)C(=O)[O-]
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -3.5394    2.2441    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516    0.8166   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0481    0.2105    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199   -1.2705   -0.1114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7706   -1.4366   -1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5332   -1.8251    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487   -1.1612    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -0.4222    0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7759    0.2255    0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277    0.3243    1.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    0.9597    1.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    1.5137   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1280    1.4367   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9339    0.8004   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020   -2.1999    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2929   -1.8832    1.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607   -3.1852   -0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  4 15  1  0
 15 16  2  0
 15 17  1  0
 14  9  1  0
M  CHG  1  17  -1
M  END
>  <_Model>  (157) 
0

>  <_Energy>  (157) 
0

$$$$
NC(=O)N1CCC[C@@H](C(=O)Oc2ccc(Br)cc2)C1
     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9481    0.3438   -1.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    0.8311   -1.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    1.4540   -2.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    0.5740    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -0.5471    0.8745 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974   -1.7328    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -1.3300    0.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -0.0871   -0.1537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7062    0.3758    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0207    1.2705    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -0.4051   -0.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188   -0.0636   -0.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7378   -0.9140    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -0.6141    0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    0.5214   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4522    0.9261   -0.0925 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    1.3584   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333    1.0611   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.0424    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  8 19  1  0
 19  4  1  0
 18 12  1  0
M  END
>  <_Model>  (158) 
0

>  <_Energy>  (158) 
0

$$$$
CCn1ncc2c(C(=O)Nc3cc(OC)c(OC)cc3Cl)cc(-c3cccs3)nc21
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -5.4344   -2.7695    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6515   -2.6492   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3196   -2.1212   -0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -2.9620    0.1006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485   -2.1383    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -0.7790    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    0.4789    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.6433    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331    1.5594    1.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -0.2504   -0.3174 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6828   -0.3799   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4827    0.3737    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    0.1948    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    0.8964    1.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1623    1.8775    2.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779   -0.7574   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8416   -0.8693   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983   -1.7831   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842   -1.5170   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3011   -1.3272   -1.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -2.3025   -2.1677 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    1.6159   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414    1.4635   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    2.6000   -0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4522    2.5802   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0350    3.8593   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0786    4.8302   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4973    4.1966   -0.7843 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640    0.2585   -0.3504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -0.8004   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
  7 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 29  1  0
 29 30  2  0
 30  3  1  0
 30  6  1  0
 20 11  1  0
 28 24  1  0
M  END
>  <_Model>  (159) 
0

>  <_Energy>  (159) 
0

$$$$
C[N@H+](CC(=O)N[C@H]1CCCc2ccccc21)Cc1cccc(Cl)c1Cl
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.0514   -0.8186    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.4177    1.3109 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7423   -0.5063    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -0.7235    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -1.0455   -0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -0.5289    0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.6780   -0.9328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0747    0.5594   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    1.7435   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    1.4237   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    0.0620   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842   -0.2253   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -1.4877    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -2.4822    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -2.2139    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -0.9452   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    0.9205    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    0.8858   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.3019   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    0.2343   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    0.7453   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    1.3270   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8617    1.9267    0.3997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.4004    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    2.1031    2.1186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 16  7  1  0
 24 18  1  0
 16 11  1  0
M  CHG  1   2   1
M  END
>  <_Model>  (160) 
0

>  <_Energy>  (160) 
0

$$$$
C[N@H+](CC(=O)N[C@H]1CCCc2ccccc21)Cc1cccc(Cl)c1Cl
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.0514   -0.8186    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.4177    1.3109 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7423   -0.5063    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -0.7235    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -1.0455   -0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -0.5289    0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.6780   -0.9328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0747    0.5594   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    1.7435   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    1.4237   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    0.0620   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842   -0.2253   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -1.4877    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -2.4822    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -2.2139    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -0.9452   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    0.9205    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    0.8858   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.3019   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    0.2343   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    0.7453   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    1.3270   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8617    1.9267    0.3997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.4004    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    2.1031    2.1186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 16  7  1  0
 24 18  1  0
 16 11  1  0
M  CHG  1   2   1
M  END
>  <_Model>  (161) 
0

>  <_Energy>  (161) 
0

$$$$
C[N@H+](CC(=O)N[C@H]1CCCc2ccccc21)Cc1cccc(Cl)c1Cl
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.0514   -0.8186    2.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -0.4177    1.3109 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7423   -0.5063    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -0.7235    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6449   -1.0455   -0.7710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467   -0.5289    0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.6780   -0.9328 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0747    0.5594   -1.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    1.7435   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3161    1.4237   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892    0.0620   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8842   -0.2253   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989   -1.4877    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   -2.4822    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383   -2.2139    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -0.9452   -0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    0.9205    0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674    0.8858   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    0.3019   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1882    0.2343   -2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3646    0.7453   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    1.3270   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8617    1.9267    0.3997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.4004    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    2.1031    2.1186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 16  7  1  0
 24 18  1  0
 16 11  1  0
M  CHG  1   2   1
M  END
>  <_Model>  (162) 
0

>  <_Energy>  (162) 
0

$$$$
CCc1ccc([C@H](COC)NC(=O)[C@@H]2CSC(=O)N2)o1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.5024   -1.2749    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3181   -1.8652   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.3428    0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216   -1.5465    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -0.7612    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -0.1188    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.8354   -0.4209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0877    2.0371    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    1.6275    1.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    2.7179    2.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    0.0916   -0.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6813    0.6098   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    1.6374   -2.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.1320   -2.0094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1231    0.6697   -1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3880   -0.5795   -0.9883 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -1.8987   -0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059   -3.0495   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -1.4464   -1.3920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.4790   -0.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  2  0
 14 12  1  1
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  6 20  1  0
 20  3  1  0
 19 14  1  0
M  END
>  <_Model>  (163) 
0

>  <_Energy>  (163) 
0

$$$$
C[C@H]1[NH2+]CC[C@@H]1C(=O)Nc1ccc(-n2cncn2)c(F)c1
     RDKit          3D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.0174    1.2855   -0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916    0.7274    0.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1694   -0.5651    0.8691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -1.7047   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984   -1.0721   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.3108   -0.7485 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3544    0.2064    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -0.0081    1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2364    0.2955   -0.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    0.2434   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    0.3822   -1.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    0.3562   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722    0.1887    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.1713    0.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072    0.0198    1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    0.0650    1.6014 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3315    0.2483    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1853    0.3200   -0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.0469    1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307   -0.1173    2.5479 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5371    0.0738    0.9458 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  1
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 13 19  1  0
 19 20  1  0
 19 21  2  0
  6  2  1  0
 21 10  1  0
 18 14  1  0
M  CHG  1   3   1
M  END
>  <_Model>  (164) 
0

>  <_Energy>  (164) 
0

$$$$
C[NH+](CCCCN1C(=O)c2ccccc2C1=O)C1CCCCC1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.9682   -1.7595    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -0.5403   -0.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.7288   -2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -1.8030   -2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -1.4491   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.3140   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -1.5213   -0.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.6059    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -0.3010    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -0.0276    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.9310    2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.2866    2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    0.6862    2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -0.2811    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -0.6168    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -1.5724   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -2.2520   -1.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    0.7687   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    1.1933    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    2.5089    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.4311    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    2.0005   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    0.6827   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16  7  1  0
 23 18  1  0
 15 10  1  0
M  CHG  1   2   1
M  END
>  <_Model>  (165) 
0

>  <_Energy>  (165) 
0

$$$$
C[NH+](CCCCN1C(=O)c2ccccc2C1=O)C1CCCCC1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.9682   -1.7595    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -0.5403   -0.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.7288   -2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -1.8030   -2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -1.4491   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.3140   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -1.5213   -0.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.6059    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -0.3010    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -0.0276    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.9310    2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.2866    2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    0.6862    2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -0.2811    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -0.6168    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -1.5724   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -2.2520   -1.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    0.7687   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    1.1933    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    2.5089    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.4311    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    2.0005   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    0.6827   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16  7  1  0
 23 18  1  0
 15 10  1  0
M  CHG  1   2   1
M  END
>  <_Model>  (166) 
0

>  <_Energy>  (166) 
0

$$$$
C[NH+](CCCCN1C(=O)c2ccccc2C1=O)C1CCCCC1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -1.9682   -1.7595    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428   -0.5403   -0.6370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.7288   -2.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3518   -1.8030   -2.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213   -1.4491   -2.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845   -2.3140   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -1.5213   -0.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.6059    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -0.3010    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -0.0276    1.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263    0.9310    2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.2866    2.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583    0.6862    2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -0.2811    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -0.6168    0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -1.5724   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -2.2520   -1.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689    0.7687   -0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    1.1933    1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    2.5089    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.4311    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3727    2.0005   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    0.6827   -0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16  7  1  0
 23 18  1  0
 15 10  1  0
M  CHG  1   2   1
M  END
>  <_Model>  (167) 
0

>  <_Energy>  (167) 
0

$$$$
COC(=O)c1ccc(COC(=O)c2sc(-c3cccs3)nc2C)o1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.0376    1.6119   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    1.5898   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    0.3484   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487   -0.6680   -0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.4351   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    1.4951   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    0.9704   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.3841   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -1.5102    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -0.9764    0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.9136    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -3.1026    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -1.3284    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    0.3440   -0.0475 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    0.0980    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    1.1453   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171    0.9726   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0439    2.1858   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    3.2574   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5609    2.7958   -0.3767 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -1.1511    0.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -1.9729    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -3.4240    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.7123   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 21  2  0
 21 22  1  0
 22 23  1  0
  8 24  1  0
 24  5  1  0
 22 13  2  0
 20 16  1  0
M  END
>  <_Model>  (168) 
0

>  <_Energy>  (168) 
0

$$$$
COC(=O)c1ccc(COC(=O)c2sc(-c3cccs3)nc2C)o1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.0376    1.6119   -0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    1.5898   -0.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796    0.3484   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487   -0.6680   -0.1732 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.4351   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7578    1.4951   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488    0.9704   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.3841   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425   -1.5102    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3152   -0.9764    0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.9136    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -3.1026    0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9827   -1.3284    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    0.3440   -0.0475 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565    0.0980    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441    1.1453   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3171    0.9726   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0439    2.1858   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    3.2574   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5609    2.7958   -0.3767 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -1.1511    0.2657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023   -1.9729    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272   -3.4240    0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -0.7123   -0.0739 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 15 21  2  0
 21 22  1  0
 22 23  1  0
  8 24  1  0
 24  5  1  0
 22 13  2  0
 20 16  1  0
M  END
>  <_Model>  (169) 
0

>  <_Energy>  (169) 
0

$$$$
O=C(c1cccnc1Oc1ccccc1)N1CCC[C@@H](n2cccn2)C1
     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.6359   -0.8681    2.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -1.2869    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -2.1542    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -3.2872    1.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -4.1041    1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -3.7523   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3850   -2.6538   -0.8791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830   -1.8556   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197   -0.7601   -1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832    0.4754   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.6964    0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    1.9946    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524    3.0717    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    2.8564   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.5604   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424   -0.9838    0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -1.8371   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -1.0133   -1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7043   -0.1136   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155    0.7621   -0.2154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2701    1.6140    0.3165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427    2.9772    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    3.3434    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338    2.1318    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4218    1.0749    0.7662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -0.0944    0.8859 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 20 26  1  0
  8  3  1  0
 15 10  1  0
 26 16  1  0
 25 21  1  0
M  END
>  <_Model>  (170) 
0

>  <_Energy>  (170) 
0

$$$$
C[C@H](C(=O)Nc1c(-c2cccs2)nc2ccccn12)n1cncn1
     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.7528   -1.3382    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -0.3463    1.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4090   -0.9111    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -1.8734   -0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -0.2050    0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -0.5142   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    0.3618   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    1.9256   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    2.6983   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    4.0882   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341    4.3245    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    2.8764    0.4267 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -0.2959   -1.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999   -1.5695   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -2.7143   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -3.9475   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -4.1401   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -3.0646    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -1.7789   -0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    0.9092    0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    1.1334   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    2.4190   -0.8626 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    2.9506    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.0658    1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19  6  1  0
 24 20  1  0
 12  8  1  0
 19 14  1  0
M  END
>  <_Model>  (171) 
0

>  <_Energy>  (171) 
0

$$$$
C[C@H](C(=O)Nc1c(-c2cccs2)nc2ccccn12)n1cncn1
     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.7528   -1.3382    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -0.3463    1.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4090   -0.9111    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -1.8734   -0.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -0.2050    0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -0.5142   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9770    0.3618   -0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    1.9256   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0328    2.6983   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264    4.0882   -0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6341    4.3245    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    2.8764    0.4267 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -0.2959   -1.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999   -1.5695   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -2.7143   -1.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -3.9475   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -4.1401   -0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -3.0646    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -1.7789   -0.3183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    0.9092    0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    1.1334   -0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    2.4190   -0.8626 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    2.9506    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8605    2.0658    1.2168 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  2 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 19  6  1  0
 24 20  1  0
 12  8  1  0
 19 14  1  0
M  END
>  <_Model>  (172) 
0

>  <_Energy>  (172) 
0

$$$$
CSc1nnnn1-c1cccc(NC(=O)c2cnc(C)cn2)c1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.7531    1.6421    2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.1136    1.0622 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -0.2905    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453   -0.6291    0.7860 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -1.6606   -0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -1.9583   -0.8690 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   -1.1482   -0.5476 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -1.3162   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -2.0740   -2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -2.2617   -3.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -1.7088   -2.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -0.9753   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -0.4741   -0.9571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.2541    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    0.6017    1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    0.6178    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    1.3509    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    1.7019    1.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    1.2925    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617    1.6569    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    0.5550   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.1970   -0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.7851   -0.7183 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  2  0
  7  3  1  0
 23  8  1  0
 22 16  1  0
M  END
>  <_Model>  (173) 
0

>  <_Energy>  (173) 
0

$$$$
CSc1nnnn1-c1cccc(NC(=O)c2cnc(C)cn2)c1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.7531    1.6421    2.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    1.1136    1.0622 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -0.2905    0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6453   -0.6291    0.7860 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -1.6606   -0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0159   -1.9583   -0.8690 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9662   -1.1482   -0.5476 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7198   -1.3162   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865   -2.0740   -2.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -2.2617   -3.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088   -1.7088   -2.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145   -0.9753   -1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -0.4741   -0.9571 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    0.2541    0.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    0.6017    1.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294    0.6178    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639    1.3509    1.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3646    1.7019    1.5704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2164    1.2925    0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6617    1.6569    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7677    0.5550   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4717    0.1970   -0.6698 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218   -0.7851   -0.7183 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 12 23  2  0
  7  3  1  0
 23  8  1  0
 22 16  1  0
M  END
>  <_Model>  (174) 
0

>  <_Energy>  (174) 
0

$$$$
Cc1ccc(S(=O)(=O)/N=C(\[O-])CCCc2cccs2)cc1C
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.9686   -0.2315   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661    0.2396   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    0.8641   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.3023   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.1048   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    1.7291    0.6284 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.5919   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    2.3512    1.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    0.4581    0.9921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -0.4721    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -0.6333   -1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -1.5387    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -1.0281    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -0.8029   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -0.3978   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    0.8720    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102    0.8843    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -0.3768    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.5648   -0.1399 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    0.4882    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611    0.0468    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262   -0.6269    1.2337 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  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 19 15  1  0
M  CHG  1  11  -1
M  END
>  <_Model>  (175) 
0

>  <_Energy>  (175) 
0

$$$$
Cc1ccc(S(=O)(=O)/N=C(\[O-])CCCc2cccs2)cc1C
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.9686   -0.2315   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661    0.2396   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    0.8641   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.3023   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.1048   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    1.7291    0.6284 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.5919   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    2.3512    1.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    0.4581    0.9921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -0.4721    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -0.6333   -1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -1.5387    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -1.0281    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -0.8029   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -0.3978   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    0.8720    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102    0.8843    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -0.3768    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.5648   -0.1399 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    0.4882    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611    0.0468    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262   -0.6269    1.2337 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  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 19 15  1  0
M  CHG  1  11  -1
M  END
>  <_Model>  (176) 
0

>  <_Energy>  (176) 
0

$$$$
Cc1ccc(S(=O)(=O)/N=C(\[O-])CCCc2cccs2)cc1C
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.9686   -0.2315   -1.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661    0.2396   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    0.8641   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.3023   -1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2002    1.1048   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    1.7291    0.6284 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.5919   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    2.3512    1.8867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    0.4581    0.9921 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887   -0.4721    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854   -0.6333   -1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -1.5387    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -1.0281    0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -0.8029   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -0.3978   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    0.8720    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0102    0.8843    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5517   -0.3768    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.5648   -0.1399 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1236    0.4882    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611    0.0468    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3262   -0.6269    1.2337 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  2  0
  6  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  5 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 19 15  1  0
M  CHG  1  11  -1
M  END
>  <_Model>  (177) 
0

>  <_Energy>  (177) 
0

$$$$
CC[NH+]1CCN(c2ccccc2C[N@H+]2CC[C@H]3[C@H](CCCN3C3CC3)C2)CC1
     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -5.7976    2.6272   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    1.1958   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    0.4122   -0.8690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -0.0385   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -0.0824   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623   -0.4926   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -1.8297    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -2.8996   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -4.2271   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -4.5162    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -3.4793    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -2.1340    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -1.0670    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.1876    1.2535 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.7760   -1.1339   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    0.2897   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336    1.2449   -0.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3161    1.1732    1.5005 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2335    2.1087    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    1.8811    1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    1.9101    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    0.9373   -0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    0.9586   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.4178   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -0.3350   -2.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -0.2673    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    0.0049    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    1.0264    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  1  0
  6 27  1  0
 27 28  1  0
 28  3  1  0
 12  7  1  0
 26 14  1  0
 22 17  1  0
 25 23  1  0
M  CHG  2   3   1  14   1
M  END
>  <_Model>  (178) 
0

>  <_Energy>  (178) 
0

$$$$
CC[NH+]1CCN(c2ccccc2C[N@H+]2CC[C@H]3[C@H](CCCN3C3CC3)C2)CC1
     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -5.7976    2.6272   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1461    1.1958   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9479    0.4122   -0.8690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9979   -0.0385   -1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -0.0824   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623   -0.4926   -0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8870   -1.8297    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5580   -2.8996   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -4.2271   -0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -4.5162    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -3.4793    1.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603   -2.1340    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -1.0670    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886   -1.1876    1.2535 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.7760   -1.1339   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737    0.2897   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336    1.2449   -0.0134 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3161    1.1732    1.5005 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2335    2.1087    2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7002    1.8811    1.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9287    1.9101    0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    0.9373   -0.2639 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127    0.9586   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.4178   -2.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963   -0.3350   -2.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -0.2673    2.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249    0.0049    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    1.0264    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 14 13  1  6
 14 15  1  0
 15 16  1  0
 17 16  1  6
 17 18  1  0
 18 19  1  1
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  1  0
  6 27  1  0
 27 28  1  0
 28  3  1  0
 12  7  1  0
 26 14  1  0
 22 17  1  0
 25 23  1  0
M  CHG  2   3   1  14   1
M  END
>  <_Model>  (179) 
0

>  <_Energy>  (179) 
0

$$$$
CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -7.2238    0.8860   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649   -0.5643   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.6825   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.6429   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.7941   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.9366    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -1.1631    2.3799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.5873    2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.2106    3.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.7360    1.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.7025    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    0.9149    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    1.0739    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    1.2566   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.1992    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    0.2060   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -0.8531   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9398   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    0.0471   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.0894   -2.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.1443   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.9099    1.4382 S   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  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22  3  1  0
 21 16  1  0
M  END
>  <_Model>  (180) 
0

>  <_Energy>  (180) 
0

$$$$
CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -7.2238    0.8860   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649   -0.5643   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.6825   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.6429   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.7941   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.9366    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -1.1631    2.3799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.5873    2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.2106    3.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.7360    1.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.7025    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    0.9149    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    1.0739    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    1.2566   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.1992    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    0.2060   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -0.8531   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9398   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    0.0471   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.0894   -2.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.1443   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.9099    1.4382 S   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  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22  3  1  0
 21 16  1  0
M  END
>  <_Model>  (181) 
0

>  <_Energy>  (181) 
0

$$$$
CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -7.2238    0.8860   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649   -0.5643   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.6825   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.6429   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.7941   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.9366    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -1.1631    2.3799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.5873    2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.2106    3.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.7360    1.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.7025    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    0.9149    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    1.0739    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    1.2566   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.1992    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    0.2060   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -0.8531   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9398   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    0.0471   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.0894   -2.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.1443   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.9099    1.4382 S   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  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22  3  1  0
 21 16  1  0
M  END
>  <_Model>  (182) 
0

>  <_Energy>  (182) 
0

$$$$
CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -7.2238    0.8860   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649   -0.5643   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.6825   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.6429   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.7941   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.9366    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -1.1631    2.3799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.5873    2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.2106    3.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.7360    1.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.7025    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    0.9149    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    1.0739    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    1.2566   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.1992    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    0.2060   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -0.8531   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9398   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    0.0471   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.0894   -2.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.1443   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.9099    1.4382 S   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  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22  3  1  0
 21 16  1  0
M  END
>  <_Model>  (183) 
0

>  <_Energy>  (183) 
0

$$$$
CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -7.2238    0.8860   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649   -0.5643   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.6825   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.6429   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.7941   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.9366    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -1.1631    2.3799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.5873    2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.2106    3.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.7360    1.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.7025    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    0.9149    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    1.0739    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    1.2566   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.1992    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    0.2060   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -0.8531   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9398   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    0.0471   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.0894   -2.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.1443   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.9099    1.4382 S   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  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22  3  1  0
 21 16  1  0
M  END
>  <_Model>  (184) 
0

>  <_Energy>  (184) 
0

$$$$
CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -7.2238    0.8860   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649   -0.5643   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.6825   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.6429   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.7941   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.9366    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -1.1631    2.3799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.5873    2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.2106    3.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.7360    1.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.7025    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    0.9149    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    1.0739    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    1.2566   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.1992    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    0.2060   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -0.8531   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9398   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    0.0471   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.0894   -2.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.1443   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.9099    1.4382 S   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  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22  3  1  0
 21 16  1  0
M  END
>  <_Model>  (185) 
0

>  <_Energy>  (185) 
0

$$$$
CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -7.2238    0.8860   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649   -0.5643   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.6825   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.6429   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.7941   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.9366    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -1.1631    2.3799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.5873    2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.2106    3.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.7360    1.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.7025    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    0.9149    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    1.0739    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    1.2566   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.1992    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    0.2060   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -0.8531   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9398   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    0.0471   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.0894   -2.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.1443   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.9099    1.4382 S   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  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22  3  1  0
 21 16  1  0
M  END
>  <_Model>  (186) 
0

>  <_Energy>  (186) 
0

$$$$
CCc1ccc(S(=O)(=O)NCC#CCOc2cccnc2)s1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -7.2238    0.8860   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7649   -0.5643   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145   -0.6825   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -0.6429   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9927   -0.7941   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -0.9366    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537   -1.1631    2.3799 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155   -2.5873    2.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.2106    3.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5256   -0.7360    1.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.7025    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    0.9149    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    1.0739    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    1.2566   -0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.1992    0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3929    0.2060   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309   -0.8531   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9398   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9039    0.0471   -1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1237    1.0894   -2.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.1443   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456   -0.9099    1.4382 S   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  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  3  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  6 22  1  0
 22  3  1  0
 21 16  1  0
M  END
>  <_Model>  (187) 
0

>  <_Energy>  (187) 
0

$$$$
COCc1ccc(C(=O)Nc2cc(Cc3ccccc3)ccc2O)o1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2456    0.0915   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1511    0.3442    0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279   -0.1524    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    0.1536    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.6761    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.7165    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    0.2155    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.0229    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    0.3137    2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.5083    0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -0.8315   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -0.6605    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -1.0095   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -0.8175    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    0.2515   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    1.5992   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    2.5870   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5717    2.2397   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    0.9044   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -0.0856   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -1.5350   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -1.7098   -2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -1.3581   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -1.5198   -2.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -0.1313    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  7 25  1  0
 25  4  1  0
 23 11  1  0
 20 15  1  0
M  END
>  <_Model>  (188) 
0

>  <_Energy>  (188) 
0

$$$$
COCc1ccc(C(=O)Nc2cc(Cc3ccccc3)ccc2O)o1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.2456    0.0915   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1511    0.3442    0.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279   -0.1524    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    0.1536    1.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.6761    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.7165    2.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    0.2155    1.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.0229    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819    0.3137    2.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9698   -0.5083    0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -0.8315   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -0.6605    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -1.0095   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -0.8175    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    0.2515   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    1.5992   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3512    2.5870   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5717    2.2397   -1.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    0.9044   -1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1454   -0.0856   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -1.5350   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084   -1.7098   -2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126   -1.3581   -1.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8825   -1.5198   -2.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5743   -0.1313    0.6094 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  7 25  1  0
 25  4  1  0
 23 11  1  0
 20 15  1  0
M  END
>  <_Model>  (189) 
0

>  <_Energy>  (189) 
0

$$$$
Cn1c(=O)c(C(=O)Nc2ccccc2C#N)cc2cccnc21
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
   -2.9829   -2.1652    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -0.9078    0.6398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0820   -0.7572    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.6512    0.7012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.5547   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8811    0.8491   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    1.9550   -0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441   -0.1912    0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -0.2190   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    0.8844   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    0.8340   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787   -0.3217   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -1.4307    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8716   -1.3884    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192   -2.5743    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -3.5461    1.0935 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    1.5409   -0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    1.3471   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    2.3672   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1523    2.1437   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453    0.9046    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864   -0.1010    0.5622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    0.1278    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  3  0
  5 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 14  9  1  0
 23 18  1  0
M  END
>  <_Model>  (190) 
0

>  <_Energy>  (190) 
0

$$$$
O=C(Nc1nnc(C2CCCCC2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.8514    1.5222    2.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    0.9504    2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -0.0020    1.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.3591    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -1.1388   -0.7579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -1.2251   -1.3370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -0.4864   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -0.2154   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094   -1.4819   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -1.2273   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420   -0.6569   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    0.5929   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    0.3381   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    0.0998    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    1.3455    2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    2.2065    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    1.4141    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -0.0247    0.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -1.1015   -0.3244 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -2.4178    0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -0.8606   -1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194   -0.6392   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187   -0.2903   -2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    0.0074   -2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272   -0.1258   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -0.6102    0.1063 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -0.2541    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.1339    3.2349 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 18 27  1  0
 27 28  1  0
 14  4  1  0
 28 15  1  0
 13  8  1  0
 26 22  1  0
M  END
>  <_Model>  (191) 
0

>  <_Energy>  (191) 
0

$$$$
O=C(Nc1nnc(C2CCCCC2)o1)C1CCN(S(=O)(=O)c2cccs2)CC1
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -0.8514    1.5222    2.4707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762    0.9504    2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2722   -0.0020    1.1421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -0.3591    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5855   -1.1388   -0.7579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371   -1.2251   -1.3370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364   -0.4864   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0929   -0.2154   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094   -1.4819   -0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4074   -1.2273   -0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420   -0.6569   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9225    0.5929   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4239    0.3381   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    0.0998    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    1.3455    2.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368    2.2065    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    1.4141    0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -0.0247    0.9151 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4404   -1.1015   -0.3244 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6061   -2.4178    0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -0.8606   -1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194   -0.6392   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187   -0.2903   -2.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    0.0074   -2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4272   -0.1258   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -0.6102    0.1063 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888   -0.2541    2.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    0.1339    3.2349 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  7 14  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 18 27  1  0
 27 28  1  0
 14  4  1  0
 28 15  1  0
 13  8  1  0
 26 22  1  0
M  END
>  <_Model>  (192) 
0

>  <_Energy>  (192) 
0

$$$$
O=C(NCCNC(=O)[C@@H]1CC=CCC1)[C@@H]1CC=CCC1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4445    1.5630    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    1.3425    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    2.0239    0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    2.9572   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    3.2561   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    2.0713   -2.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    1.1104   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.3345   -0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.2214   -2.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4297   -1.2627   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -1.8183   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -1.7138   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -1.1182   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -0.7963   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.3753    2.5500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7794   -0.4209    3.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -1.6162    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -2.1153    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.5687    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -0.6062    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 15  2  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 14  9  1  0
 20 15  1  0
M  END
>  <_Model>  (193) 
0

>  <_Energy>  (193) 
0

$$$$
O=C(NCCNC(=O)[C@@H]1CC=CCC1)[C@@H]1CC=CCC1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4445    1.5630    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    1.3425    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    2.0239    0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    2.9572   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    3.2561   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    2.0713   -2.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    1.1104   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.3345   -0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.2214   -2.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4297   -1.2627   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -1.8183   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -1.7138   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -1.1182   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -0.7963   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.3753    2.5500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7794   -0.4209    3.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -1.6162    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -2.1153    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.5687    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -0.6062    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 15  2  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 14  9  1  0
 20 15  1  0
M  END
>  <_Model>  (194) 
0

>  <_Energy>  (194) 
0

$$$$
O=C(NCCNC(=O)[C@@H]1CC=CCC1)[C@@H]1CC=CCC1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4445    1.5630    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397    1.3425    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    2.0239    0.7537 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    2.9572   -0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    3.2561   -1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    2.0713   -2.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824    1.1104   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1853    1.3345   -0.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.2214   -2.2302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4297   -1.2627   -1.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -1.8183   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -1.7138   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -1.1182   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952   -0.7963   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.3753    2.5500 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7794   -0.4209    3.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -1.6162    2.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5629   -2.1153    1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.5687    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765   -0.6062    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 15  2  1  6
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 14  9  1  0
 20 15  1  0
M  END
>  <_Model>  (195) 
0

>  <_Energy>  (195) 
0

$$$$
C[C@@H](SCc1cccc(Cl)c1)c1nc(N)nc(Nc2ccccc2)n1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.1574    2.4006    2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    1.3897    1.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0969    2.3089   -0.4754 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    0.9273   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.2565   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567    0.9424   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973    0.3225   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2281   -0.9926    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212   -1.6842    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413   -3.3103    0.5878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.0700   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    0.4761    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.8230    0.5659 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -1.5775    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -2.9281    0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -1.1455    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    0.1606    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    0.7457    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    0.2688   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    1.1471   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754    0.7303   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.5812   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -1.4702   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -1.0473   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.0094    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  2  0
 11  5  1  0
 25 12  1  0
 24 19  1  0
M  END
>  <_Model>  (196) 
0

>  <_Energy>  (196) 
0

$$$$
C[C@@H](SCc1cccc(Cl)c1)c1nc(N)nc(Nc2ccccc2)n1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.1574    2.4006    2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    1.3897    1.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0969    2.3089   -0.4754 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    0.9273   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.2565   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567    0.9424   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973    0.3225   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2281   -0.9926    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212   -1.6842    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413   -3.3103    0.5878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.0700   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    0.4761    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.8230    0.5659 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -1.5775    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -2.9281    0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -1.1455    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    0.1606    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    0.7457    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    0.2688   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    1.1471   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754    0.7303   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.5812   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -1.4702   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -1.0473   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.0094    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  2  0
 11  5  1  0
 25 12  1  0
 24 19  1  0
M  END
>  <_Model>  (197) 
0

>  <_Energy>  (197) 
0

$$$$
C[C@@H](SCc1cccc(Cl)c1)c1nc(N)nc(Nc2ccccc2)n1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -1.1574    2.4006    2.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    1.3897    1.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0969    2.3089   -0.4754 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    0.9273   -1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324    0.2565   -0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1567    0.9424   -0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2973    0.3225   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2281   -0.9926    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212   -1.6842    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9413   -3.3103    0.5878 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -1.0700   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332    0.4761    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974   -0.8230    0.5659 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4391   -1.5775    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -2.9281    0.0871 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -1.1455    0.0971 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    0.1606    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1209    0.7457    0.1245 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858    0.2688   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4800    1.1471   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754    0.7303   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0029   -0.5812   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356   -1.4702   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -1.0473   -0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    1.0094    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 17 25  2  0
 11  5  1  0
 25 12  1  0
 24 19  1  0
M  END
>  <_Model>  (198) 
0

>  <_Energy>  (198) 
0

$$$$
CCOc1ccc(C(=O)Nc2ccc(OC)cc2N)cc1
     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.6819    0.0364    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3265    0.3160   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3257    0.0322    0.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.2331    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0893   -0.0327    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    0.1285    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    0.5503   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    0.7407   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925    1.5914   -1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -0.1105    0.1035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380   -0.1332    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    0.8062   -0.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6217    0.7004   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2366   -0.3516    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5837   -0.5778    0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4326    0.3618   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459   -1.2944    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -1.1728    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -2.2164    1.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    0.8330   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5790    0.6705   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  2  0
 21  4  1  0
 18 11  1  0
M  END
>  <_Model>  (199) 
0

>  <_Energy>  (199) 
0

$$$$
CNC(=O)COC(=O)Cc1c(C)nn(CC(C)C)c1C
     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.6479    2.3561    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    1.0731    0.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    0.7368   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    1.5264   -1.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -0.7198   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -1.6044   -1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.9273   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -1.5633    0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.7566   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -2.0163   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.1229    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -2.9867    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -1.3099    1.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -0.6652   -0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    0.3177   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    1.6095    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    2.3978    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    2.4831    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -1.0613   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -0.4970   -2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 19 10  2  0
M  END
>  <_Model>  (200) 
0

>  <_Energy>  (200) 
0

$$$$
CNC(=O)COC(=O)Cc1c(C)nn(CC(C)C)c1C
     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.6479    2.3561    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376    1.0731    0.3554 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    0.7368   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    1.5264   -1.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -0.7198   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   -1.6044   -1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -1.9273   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009   -1.5633    0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.7566   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1825   -2.0163   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9561   -2.1229    1.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -2.9867    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -1.3099    1.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9196   -0.6652   -0.1501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    0.3177   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    1.6095    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696    2.3978    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0726    2.4831    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -1.0613   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174   -0.4970   -2.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 14 19  1  0
 19 20  1  0
 19 10  2  0
M  END
>  <_Model>  (201) 
0

>  <_Energy>  (201) 
0

$$$$
COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)cc3)cc12
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.3487    3.4179    3.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    2.6564    2.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    1.5093    3.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.0310    4.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -0.1524    4.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.8768    3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -2.0423    3.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -2.5252    4.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -0.3985    2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -1.1202    1.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -0.7463   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.4090   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.5151   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    0.9300   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.4936   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.4657   -2.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    0.7557   -3.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    1.8596   -4.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.3446   -4.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -0.0002   -4.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.9915   -4.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -2.3311   -4.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -3.6751   -4.8404 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -2.6887   -4.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -1.6969   -3.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    1.2134    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    0.7848    1.9969 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
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 13 26  2  0
 26 27  1  0
 27  3  1  0
 27  9  2  0
 25 19  1  0
M  END
>  <_Model>  (202) 
0

>  <_Energy>  (202) 
0

$$$$
COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)cc3)cc12
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.3487    3.4179    3.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    2.6564    2.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    1.5093    3.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.0310    4.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -0.1524    4.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.8768    3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -2.0423    3.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -2.5252    4.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -0.3985    2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -1.1202    1.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -0.7463   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.4090   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.5151   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    0.9300   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.4936   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.4657   -2.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    0.7557   -3.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    1.8596   -4.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.3446   -4.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -0.0002   -4.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.9915   -4.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -2.3311   -4.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -3.6751   -4.8404 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -2.6887   -4.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -1.6969   -3.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    1.2134    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    0.7848    1.9969 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
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 13 26  2  0
 26 27  1  0
 27  3  1  0
 27  9  2  0
 25 19  1  0
M  END
>  <_Model>  (203) 
0

>  <_Energy>  (203) 
0

$$$$
COc1ccc(OC)c2[nH]c(=O)c(CCNC(=O)c3ccc(Br)cc3)cc12
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -3.3487    3.4179    3.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    2.6564    2.8590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    1.5093    3.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8980    1.0310    4.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674   -0.1524    4.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.8768    3.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -2.0423    3.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645   -2.5252    4.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143   -0.3985    2.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -1.1202    1.0750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -0.7463   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.4090   -1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.5151   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201    0.9300   -1.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    1.4936   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454    0.4657   -2.9958 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    0.7557   -3.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976    1.8596   -4.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.3446   -4.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -0.0002   -4.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -0.9915   -4.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -2.3311   -4.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5993   -3.6751   -4.8404 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0254   -2.6887   -4.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0679   -1.6969   -3.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    1.2134    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    0.7848    1.9969 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
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 13 26  2  0
 26 27  1  0
 27  3  1  0
 27  9  2  0
 25 19  1  0
M  END
>  <_Model>  (204) 
0

>  <_Energy>  (204) 
0

$$$$
C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12
     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -0.3003   -3.5849   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -2.1518   -0.8401 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6001   -1.9528   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -2.8201    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.7395   -0.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.2418   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -0.8731    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -0.3193    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494    0.8741    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    1.5099   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    2.7615   -1.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    3.2588   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    3.2474   -1.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    0.9617   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -1.1334   -0.3436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    0.1199   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.5410   -1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.9459   -0.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2534    0.0390    1.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4506   -1.2218    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -2.1437    1.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -0.2011    0.9249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0823   -0.7920   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   -0.0106   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.3051   -1.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0680    2.0469   -0.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8684    2.5038    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    1.1598    0.9887 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 18 16  1  6
 18 19  1  0
 19 20  1  6
 20 21  2  0
 19 22  1  0
 22 23  1  6
 23 24  2  0
 25 24  1  1
 25 26  1  0
 26 27  1  1
 28 27  1  1
 14  6  1  0
 20 15  1  0
 28 22  1  0
 25 18  1  0
 28 26  1  0
M  CHG  2  11   1  13  -1
M  END
>  <_Model>  (205) 
0

>  <_Energy>  (205) 
0

$$$$
C[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C[C@H]12
     RDKit          3D

 28 32  0  0  0  0  0  0  0  0999 V2000
   -0.3003   -3.5849   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -2.1518   -0.8401 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6001   -1.9528   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -2.8201    0.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804   -0.7395   -0.5628 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.2418   -0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -0.8731    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5366   -0.3193    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9494    0.8741    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1044    1.5099   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    2.7615   -1.0865 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6068    3.2588   -0.7179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    3.2474   -1.9561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8535    0.9617   -0.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -1.1334   -0.3436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    0.1199   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329    0.5410   -1.7634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    0.9459   -0.1736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2534    0.0390    1.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4506   -1.2218    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530   -2.1437    1.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -0.2011    0.9249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0823   -0.7920   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6924   -0.0106   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.3051   -1.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0680    2.0469   -0.1761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8684    2.5038    1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5073    1.1598    0.9887 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
  2 15  1  0
 15 16  1  0
 16 17  2  0
 18 16  1  6
 18 19  1  0
 19 20  1  6
 20 21  2  0
 19 22  1  0
 22 23  1  6
 23 24  2  0
 25 24  1  1
 25 26  1  0
 26 27  1  1
 28 27  1  1
 14  6  1  0
 20 15  1  0
 28 22  1  0
 25 18  1  0
 28 26  1  0
M  CHG  2  11   1  13  -1
M  END
>  <_Model>  (206) 
0

>  <_Energy>  (206) 
0

$$$$
CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[N@H+](C)CCC#N
     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.5242    1.1936    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    2.3727    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    2.0762   -0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4363    3.3525   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    0.9466   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    1.1312   -1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    0.1616   -2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -1.0220   -2.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -1.2310   -2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -0.2602   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.4805   -0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.5144   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -2.4158   -0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.4767    0.9823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1705   -2.4899    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -1.8448    0.4373 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.0759   -2.0671    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -0.9928   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.4358   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    1.2784   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    1.8309    0.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  3  0
 10  5  1  0
M  CHG  1  16   1
M  END
>  <_Model>  (207) 
0

>  <_Energy>  (207) 
0

$$$$
CC[C@H](C)c1ccccc1NC(=O)[C@@H](C)[N@H+](C)CCC#N
     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.5242    1.1936    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280    2.3727    0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959    2.0762   -0.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4363    3.3525   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351    0.9466   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1729    1.1312   -1.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841    0.1616   -2.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7669   -1.0220   -2.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -1.2310   -2.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900   -0.2602   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.4805   -0.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.5144   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -2.4158   -0.9967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6172   -1.4767    0.9823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1705   -2.4899    2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -1.8448    0.4373 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.0759   -2.0671    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258   -0.9928   -0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.4358   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    1.2784   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304    1.8309    0.2100 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  3  0
 10  5  1  0
M  CHG  1  16   1
M  END
>  <_Model>  (208) 
0

>  <_Energy>  (208) 
0

$$$$
CCN1CCO[C@H](C(=O)NCc2ccc(NC(=O)c3ccncc3)cc2)C1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0920    1.7665   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    1.7175   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.7061   -1.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.4639   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.7480   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.4884    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.6751    1.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2901    0.9491    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.0683    2.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.2099    2.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.1572    3.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.3514    2.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.6999    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.4913    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.7686    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.0609    0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -0.2915   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.7175   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663   -0.8133   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.6613   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -1.1516   -3.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465   -1.7588   -3.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2833   -1.8677   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -1.4163   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.8056    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -1.6037    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    1.9106    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
  7 27  1  0
 27  3  1  0
 26 12  1  0
 24 19  1  0
M  END
>  <_Model>  (209) 
0

>  <_Energy>  (209) 
0

$$$$
CCN1CCO[C@H](C(=O)NCc2ccc(NC(=O)c3ccncc3)cc2)C1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0920    1.7665   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    1.7175   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.7061   -1.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.4639   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.7480   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.4884    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.6751    1.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2901    0.9491    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.0683    2.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.2099    2.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.1572    3.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.3514    2.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.6999    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.4913    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.7686    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.0609    0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -0.2915   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.7175   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663   -0.8133   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.6613   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -1.1516   -3.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465   -1.7588   -3.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2833   -1.8677   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -1.4163   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.8056    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -1.6037    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    1.9106    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
  7 27  1  0
 27  3  1  0
 26 12  1  0
 24 19  1  0
M  END
>  <_Model>  (210) 
0

>  <_Energy>  (210) 
0

$$$$
CCN1CCO[C@H](C(=O)NCc2ccc(NC(=O)c3ccncc3)cc2)C1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0920    1.7665   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    1.7175   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.7061   -1.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.4639   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.7480   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.4884    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.6751    1.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2901    0.9491    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.0683    2.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.2099    2.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.1572    3.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.3514    2.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.6999    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.4913    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.7686    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.0609    0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -0.2915   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.7175   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663   -0.8133   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.6613   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -1.1516   -3.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465   -1.7588   -3.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2833   -1.8677   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -1.4163   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.8056    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -1.6037    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    1.9106    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
  7 27  1  0
 27  3  1  0
 26 12  1  0
 24 19  1  0
M  END
>  <_Model>  (211) 
0

>  <_Energy>  (211) 
0

$$$$
CCN1CCO[C@H](C(=O)NCc2ccc(NC(=O)c3ccncc3)cc2)C1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0920    1.7665   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    1.7175   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.7061   -1.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.4639   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.7480   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.4884    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.6751    1.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2901    0.9491    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.0683    2.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.2099    2.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.1572    3.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.3514    2.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.6999    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.4913    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.7686    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.0609    0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -0.2915   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.7175   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663   -0.8133   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.6613   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -1.1516   -3.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465   -1.7588   -3.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2833   -1.8677   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -1.4163   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.8056    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -1.6037    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    1.9106    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
  7 27  1  0
 27  3  1  0
 26 12  1  0
 24 19  1  0
M  END
>  <_Model>  (212) 
0

>  <_Energy>  (212) 
0

$$$$
CCN1CCO[C@H](C(=O)NCc2ccc(NC(=O)c3ccncc3)cc2)C1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0920    1.7665   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3272    1.7175   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.7061   -1.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534    0.4639   -1.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.7480   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -0.4884    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.6751    1.1281 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2901    0.9491    2.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966    2.0683    2.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7750   -0.2099    2.9187 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.1572    3.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.3514    2.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.6999    2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1255    0.4913    1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7086   -0.7686    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7118   -1.0609    0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -0.2915   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598    0.7175   -1.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663   -0.8133   -1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126   -0.6613   -3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1677   -1.1516   -3.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2465   -1.7588   -3.3885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2833   -1.8677   -2.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2773   -1.4163   -1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -1.8056    1.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -1.6037    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614    1.9106    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
  7 27  1  0
 27  3  1  0
 26 12  1  0
 24 19  1  0
M  END
>  <_Model>  (213) 
0

>  <_Energy>  (213) 
0

$$$$
CC(C)[C@H](N[C@@H](C)c1ccccc1OC(F)F)C(=O)N1CCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.6837   -2.9486   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -2.1870    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -3.1851    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -1.2221    0.3154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6085   -1.9553    0.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -1.0603    0.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106   -1.8650    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.4319   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -1.2622   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -0.7213   -3.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.6583   -3.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    1.5005   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.9685   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.7193    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    3.1261    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    3.5945   -0.7049 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    3.6443    1.2893 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -0.2596    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -0.5679    2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    0.9404    1.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    1.9344    2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    3.2211    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    2.7207    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    1.4541   -0.1340 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  1
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 13  8  1  0
 24 20  1  0
M  END
>  <_Model>  (214) 
0

>  <_Energy>  (214) 
0

$$$$
CC(C)[C@H](N[C@@H](C)c1ccccc1OC(F)F)C(=O)N1CCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.6837   -2.9486   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -2.1870    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -3.1851    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -1.2221    0.3154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6085   -1.9553    0.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -1.0603    0.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106   -1.8650    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.4319   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -1.2622   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -0.7213   -3.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.6583   -3.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    1.5005   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.9685   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.7193    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    3.1261    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    3.5945   -0.7049 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    3.6443    1.2893 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -0.2596    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -0.5679    2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    0.9404    1.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    1.9344    2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    3.2211    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    2.7207    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    1.4541   -0.1340 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  1
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 13  8  1  0
 24 20  1  0
M  END
>  <_Model>  (215) 
0

>  <_Energy>  (215) 
0

$$$$
CC(C)[C@H](N[C@@H](C)c1ccccc1OC(F)F)C(=O)N1CCCC1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.6837   -2.9486   -1.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -2.1870    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0879   -3.1851    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6620   -1.2221    0.3154 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6085   -1.9553    0.5725 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -1.0603    0.5728 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0106   -1.8650    1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0482   -0.4319   -0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -1.2622   -1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -0.7213   -3.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4669    0.6583   -3.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2842    1.5005   -2.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.9685   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658    1.7193    0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723    3.1261    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    3.5945   -0.7049 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    3.6443    1.2893 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771   -0.2596    1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6961   -0.5679    2.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819    0.9404    1.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    1.9344    2.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    3.2211    1.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    2.7207    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    1.4541   -0.1340 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  1
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
  4 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 13  8  1  0
 24 20  1  0
M  END
>  <_Model>  (216) 
0

>  <_Energy>  (216) 
0

$$$$
O=C(NCCc1ccccc1)[C@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1ccccc1
     RDKit          3D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.8679   -0.5119    1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.4611    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    0.9230    1.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    0.2174    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -1.0800    1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -0.8795    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -0.1399    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    0.0618   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -0.4769   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -1.2213   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -1.4249   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    1.2494    0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1132    0.9785   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -0.5679   -1.6886 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.3355   -0.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3828   -0.2261   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.9557   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    1.0410   -2.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -0.0564   -2.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.2328   -2.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410   -2.2893   -2.3619 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -1.3299   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    0.8484    0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    1.3575    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    2.3434    1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.7050    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    1.3470    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.7172    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997   -0.5319    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.1516    2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -0.5317    2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12  2  1  1
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 11  6  1  0
 23 12  1  0
 31 26  1  0
 22 16  1  0
M  END
>  <_Model>  (217) 
0

>  <_Energy>  (217) 
0

$$$$
O=C(NCCc1ccccc1)[C@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1ccccc1
     RDKit          3D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.8679   -0.5119    1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.4611    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    0.9230    1.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    0.2174    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -1.0800    1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -0.8795    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -0.1399    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    0.0618   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -0.4769   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -1.2213   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -1.4249   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    1.2494    0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1132    0.9785   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -0.5679   -1.6886 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.3355   -0.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3828   -0.2261   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.9557   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    1.0410   -2.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -0.0564   -2.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.2328   -2.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410   -2.2893   -2.3619 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -1.3299   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    0.8484    0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    1.3575    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    2.3434    1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.7050    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    1.3470    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.7172    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997   -0.5319    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.1516    2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -0.5317    2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12  2  1  1
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 11  6  1  0
 23 12  1  0
 31 26  1  0
 22 16  1  0
M  END
>  <_Model>  (218) 
0

>  <_Energy>  (218) 
0

$$$$
O=C(NCCc1ccccc1)[C@H]1CS[C@H](c2cccc(F)c2)N1C(=O)c1ccccc1
     RDKit          3D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.8679   -0.5119    1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3333    0.4611    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148    0.9230    1.5233 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    0.2174    2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803   -1.0800    1.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266   -0.8795    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -0.1399    0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    0.0618   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8768   -0.4769   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -1.2213   -1.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1353   -1.4249   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    1.2494    0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1132    0.9785   -1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -0.5679   -1.6886 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290   -0.3355   -0.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3828   -0.2261   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7221    0.9557   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    1.0410   -2.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -0.0564   -2.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.2328   -2.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2410   -2.2893   -2.3619 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -1.3299   -1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    0.8484    0.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    1.3575    1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    2.3434    1.8894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.7050    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    1.3470    1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.7172    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3997   -0.5319    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.1516    2.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895   -0.5317    2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 12  2  1  1
 12 13  1  0
 13 14  1  0
 15 14  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 11  6  1  0
 23 12  1  0
 31 26  1  0
 22 16  1  0
M  END
>  <_Model>  (219) 
0

>  <_Energy>  (219) 
0

$$$$
Cc1cccc(OCCC(=O)N[C@H](CO)c2ccccc2F)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1632   -3.5034    2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -2.1871    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -2.0121    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.7800    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.2915    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.1341    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    1.0997    1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.3436    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    3.1985    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.6782   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    3.1808   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.5986   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.8281   -1.8722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2692    1.6936   -2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    2.2256   -3.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.2169   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    0.1283   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.8363    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -2.1597   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -2.5174   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.5485   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -1.9148   -2.5832 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.1033    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 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
 21 22  1  0
  6 23  2  0
 23  2  1  0
 21 16  1  0
M  END
>  <_Model>  (220) 
0

>  <_Energy>  (220) 
0

$$$$
Cc1cccc(OCCC(=O)N[C@H](CO)c2ccccc2F)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1632   -3.5034    2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -2.1871    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -2.0121    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.7800    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.2915    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.1341    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    1.0997    1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.3436    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    3.1985    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.6782   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    3.1808   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.5986   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.8281   -1.8722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2692    1.6936   -2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    2.2256   -3.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.2169   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    0.1283   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.8363    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -2.1597   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -2.5174   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.5485   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -1.9148   -2.5832 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.1033    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 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
 21 22  1  0
  6 23  2  0
 23  2  1  0
 21 16  1  0
M  END
>  <_Model>  (221) 
0

>  <_Energy>  (221) 
0

$$$$
Cc1cccc(OCCC(=O)N[C@H](CO)c2ccccc2F)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1632   -3.5034    2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -2.1871    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -2.0121    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.7800    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.2915    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.1341    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    1.0997    1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.3436    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    3.1985    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.6782   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    3.1808   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.5986   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.8281   -1.8722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2692    1.6936   -2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    2.2256   -3.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.2169   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    0.1283   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.8363    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -2.1597   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -2.5174   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.5485   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -1.9148   -2.5832 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.1033    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 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
 21 22  1  0
  6 23  2  0
 23  2  1  0
 21 16  1  0
M  END
>  <_Model>  (222) 
0

>  <_Energy>  (222) 
0

$$$$
Cc1cccc(OCCC(=O)N[C@H](CO)c2ccccc2F)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1632   -3.5034    2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -2.1871    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -2.0121    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.7800    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.2915    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.1341    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    1.0997    1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.3436    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    3.1985    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.6782   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    3.1808   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.5986   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.8281   -1.8722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2692    1.6936   -2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    2.2256   -3.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.2169   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    0.1283   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.8363    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -2.1597   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -2.5174   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.5485   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -1.9148   -2.5832 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.1033    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 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
 21 22  1  0
  6 23  2  0
 23  2  1  0
 21 16  1  0
M  END
>  <_Model>  (223) 
0

>  <_Energy>  (223) 
0

$$$$
Cc1cccc(OCCC(=O)N[C@H](CO)c2ccccc2F)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1632   -3.5034    2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -2.1871    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -2.0121    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.7800    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.2915    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.1341    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    1.0997    1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.3436    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    3.1985    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.6782   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    3.1808   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.5986   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.8281   -1.8722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2692    1.6936   -2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    2.2256   -3.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.2169   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    0.1283   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.8363    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -2.1597   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -2.5174   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.5485   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -1.9148   -2.5832 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.1033    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 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
 21 22  1  0
  6 23  2  0
 23  2  1  0
 21 16  1  0
M  END
>  <_Model>  (224) 
0

>  <_Energy>  (224) 
0

$$$$
Cc1cccc(OCCC(=O)N[C@H](CO)c2ccccc2F)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1632   -3.5034    2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -2.1871    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -2.0121    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.7800    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.2915    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.1341    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    1.0997    1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.3436    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    3.1985    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.6782   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    3.1808   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.5986   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.8281   -1.8722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2692    1.6936   -2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    2.2256   -3.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.2169   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    0.1283   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.8363    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -2.1597   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -2.5174   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.5485   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -1.9148   -2.5832 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.1033    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 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
 21 22  1  0
  6 23  2  0
 23  2  1  0
 21 16  1  0
M  END
>  <_Model>  (225) 
0

>  <_Energy>  (225) 
0

$$$$
Cc1cccc(OCCC(=O)N[C@H](CO)c2ccccc2F)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1632   -3.5034    2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -2.1871    2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842   -2.0121    1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.7800    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    0.2915    1.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3306    0.1341    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    1.0997    1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215    2.3436    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5991    3.1985    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    2.6782   -0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1571    3.1808   -2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8957    1.5986   -0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.8281   -1.8722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2692    1.6936   -2.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    2.2256   -3.9111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4375   -0.2169   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610    0.1283   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.8363    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -2.1597   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2363   -2.5174   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3461   -1.5485   -1.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -1.9148   -2.5832 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.1033    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 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
 21 22  1  0
  6 23  2  0
 23  2  1  0
 21 16  1  0
M  END
>  <_Model>  (226) 
0

>  <_Energy>  (226) 
0

$$$$
Cc1cc(N)nc(S[C@H](C)C(=O)c2ccc(F)cc2)n1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.7072    0.9775    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    0.5440    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -0.7518    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -1.0658    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -2.3474    1.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -0.1789    1.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    1.0509    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    2.2274    0.6913 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    1.8686   -0.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1523    2.4494   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.3738   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -0.2871   -1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.3250   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.3539    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -0.3604    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -1.7459    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -2.4231    1.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -2.4365    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -1.7268   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    1.4616    0.4180 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  7 20  2  0
 20  2  1  0
 19 13  1  0
M  END
>  <_Model>  (227) 
0

>  <_Energy>  (227) 
0

$$$$
Cc1cc(N)nc(S[C@H](C)C(=O)c2ccc(F)cc2)n1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.7072    0.9775    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    0.5440    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -0.7518    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -1.0658    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -2.3474    1.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -0.1789    1.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    1.0509    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    2.2274    0.6913 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    1.8686   -0.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1523    2.4494   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.3738   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -0.2871   -1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.3250   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.3539    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -0.3604    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -1.7459    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -2.4231    1.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -2.4365    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -1.7268   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    1.4616    0.4180 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  7 20  2  0
 20  2  1  0
 19 13  1  0
M  END
>  <_Model>  (228) 
0

>  <_Energy>  (228) 
0

$$$$
Cc1cc(N)nc(S[C@H](C)C(=O)c2ccc(F)cc2)n1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.7072    0.9775    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    0.5440    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -0.7518    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8080   -1.0658    1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909   -2.3474    1.6992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -0.1789    1.2203 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    1.0509    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1947    2.2274    0.6913 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    1.8686   -0.9977 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1523    2.4494   -2.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.3738   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432   -0.2871   -1.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644   -0.3250   -0.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.3539    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730   -0.3604    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -1.7459    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -2.4231    1.3595 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508   -2.4365    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2273   -1.7268   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    1.4616    0.4180 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  7 20  2  0
 20  2  1  0
 19 13  1  0
M  END
>  <_Model>  (229) 
0

>  <_Energy>  (229) 
0

$$$$
O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(-c3cccnc3)n3c2CSC3)c1
     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.1816    1.1048   -1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    0.4539   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    0.0573   -0.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.3468   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    0.0818   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.9095   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    0.6658    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8586   -0.4067   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028   -1.2378   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -0.9976   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    0.0288    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -0.3042    1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -0.6671    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.6846    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.3408    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.2824    0.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.5721    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -1.0978    2.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.2142    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -0.8497    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -0.2232    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0422   -0.5043   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890   -0.5271    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462   -0.7911    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7136   -1.0284   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9273   -1.0241   -1.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116   -0.7752   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    0.8004   -0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    0.8317   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    1.9644   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    2.9483   -1.6934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    1.8672   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    0.0116    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 33  2  0
 10  5  1  0
 33 11  1  0
 29 19  2  0
 27 22  1  0
 32 28  1  0
M  END
>  <_Model>  (230) 
0

>  <_Energy>  (230) 
0

$$$$
O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(-c3cccnc3)n3c2CSC3)c1
     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.1816    1.1048   -1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    0.4539   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    0.0573   -0.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.3468   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    0.0818   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.9095   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    0.6658    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8586   -0.4067   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028   -1.2378   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -0.9976   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    0.0288    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -0.3042    1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -0.6671    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.6846    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.3408    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.2824    0.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.5721    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -1.0978    2.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.2142    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -0.8497    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -0.2232    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0422   -0.5043   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890   -0.5271    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462   -0.7911    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7136   -1.0284   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9273   -1.0241   -1.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116   -0.7752   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    0.8004   -0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    0.8317   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    1.9644   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    2.9483   -1.6934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    1.8672   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    0.0116    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 33  2  0
 10  5  1  0
 33 11  1  0
 29 19  2  0
 27 22  1  0
 32 28  1  0
M  END
>  <_Model>  (231) 
0

>  <_Energy>  (231) 
0

$$$$
O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(-c3cccnc3)n3c2CSC3)c1
     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.1816    1.1048   -1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    0.4539   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    0.0573   -0.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.3468   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    0.0818   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.9095   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    0.6658    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8586   -0.4067   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028   -1.2378   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -0.9976   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    0.0288    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -0.3042    1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -0.6671    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.6846    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.3408    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.2824    0.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.5721    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -1.0978    2.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.2142    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -0.8497    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -0.2232    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0422   -0.5043   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890   -0.5271    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462   -0.7911    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7136   -1.0284   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9273   -1.0241   -1.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116   -0.7752   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    0.8004   -0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    0.8317   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    1.9644   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    2.9483   -1.6934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    1.8672   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    0.0116    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 33  2  0
 10  5  1  0
 33 11  1  0
 29 19  2  0
 27 22  1  0
 32 28  1  0
M  END
>  <_Model>  (232) 
0

>  <_Energy>  (232) 
0

$$$$
O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(-c3cccnc3)n3c2CSC3)c1
     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.1816    1.1048   -1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    0.4539   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    0.0573   -0.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.3468   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    0.0818   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.9095   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    0.6658    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8586   -0.4067   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028   -1.2378   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -0.9976   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    0.0288    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -0.3042    1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -0.6671    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.6846    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.3408    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.2824    0.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.5721    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -1.0978    2.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.2142    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -0.8497    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -0.2232    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0422   -0.5043   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890   -0.5271    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462   -0.7911    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7136   -1.0284   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9273   -1.0241   -1.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116   -0.7752   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    0.8004   -0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    0.8317   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    1.9644   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    2.9483   -1.6934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    1.8672   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    0.0116    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 33  2  0
 10  5  1  0
 33 11  1  0
 29 19  2  0
 27 22  1  0
 32 28  1  0
M  END
>  <_Model>  (233) 
0

>  <_Energy>  (233) 
0

$$$$
O=C(NCc1ccccc1)c1cccc(NC(=O)c2cc(-c3cccnc3)n3c2CSC3)c1
     RDKit          3D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.1816    1.1048   -1.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    0.4539   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    0.0573   -0.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    0.3468   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    0.0818   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    0.9095   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1232    0.6658    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8586   -0.4067   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028   -1.2378   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -0.9976   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    0.0288    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -0.3042    1.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985   -0.6671    2.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7373   -0.6846    2.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -0.3408    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0357   -0.2824    0.6737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1606   -0.5721    1.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816   -1.0978    2.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -0.2142    0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -0.8497    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201   -0.2232    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0422   -0.5043   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8890   -0.5271    1.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462   -0.7911    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7136   -1.0284   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9273   -1.0241   -1.4926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6116   -0.7752   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567    0.8004   -0.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    0.8317   -0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    1.9644   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    2.9483   -1.6934 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    1.8672   -1.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    0.0116    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 21 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 15 33  2  0
 10  5  1  0
 33 11  1  0
 29 19  2  0
 27 22  1  0
 32 28  1  0
M  END
>  <_Model>  (234) 
0

>  <_Energy>  (234) 
0

$$$$
CCc1cccc(C(=O)NCCCNc2ncccn2)c1O
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2835   -1.6582    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.3612   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -1.1297   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -2.1948   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -2.0062   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.7537   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.3207   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.6667   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    2.6513   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    1.7385    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    2.9931    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    2.8087    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.3520   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    1.2890   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.0045   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -0.9109   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.1812   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.5784   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.5785   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.2911    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.1260   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.1478   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7 21  2  0
 21 22  1  0
 21  3  1  0
 20 15  1  0
M  END
>  <_Model>  (235) 
0

>  <_Energy>  (235) 
0

$$$$
CCc1cccc(C(=O)NCCCNc2ncccn2)c1O
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2835   -1.6582    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.3612   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -1.1297   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -2.1948   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -2.0062   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.7537   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.3207   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.6667   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    2.6513   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    1.7385    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    2.9931    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    2.8087    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.3520   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    1.2890   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.0045   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -0.9109   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.1812   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.5784   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.5785   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.2911    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.1260   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.1478   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7 21  2  0
 21 22  1  0
 21  3  1  0
 20 15  1  0
M  END
>  <_Model>  (236) 
0

>  <_Energy>  (236) 
0

$$$$
CCc1cccc(C(=O)NCCCNc2ncccn2)c1O
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2835   -1.6582    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.3612   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -1.1297   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -2.1948   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -2.0062   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.7537   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.3207   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.6667   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    2.6513   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    1.7385    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    2.9931    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    2.8087    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.3520   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    1.2890   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.0045   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -0.9109   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.1812   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.5784   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.5785   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.2911    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.1260   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.1478   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7 21  2  0
 21 22  1  0
 21  3  1  0
 20 15  1  0
M  END
>  <_Model>  (237) 
0

>  <_Energy>  (237) 
0

$$$$
CCc1cccc(C(=O)NCCCNc2ncccn2)c1O
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2835   -1.6582    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.3612   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -1.1297   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -2.1948   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -2.0062   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.7537   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.3207   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.6667   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    2.6513   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    1.7385    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    2.9931    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    2.8087    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.3520   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    1.2890   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.0045   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -0.9109   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.1812   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.5784   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.5785   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.2911    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.1260   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.1478   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7 21  2  0
 21 22  1  0
 21  3  1  0
 20 15  1  0
M  END
>  <_Model>  (238) 
0

>  <_Energy>  (238) 
0

$$$$
CCc1cccc(C(=O)NCCCNc2ncccn2)c1O
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2835   -1.6582    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.3612   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -1.1297   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -2.1948   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -2.0062   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.7537   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.3207   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.6667   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    2.6513   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    1.7385    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    2.9931    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    2.8087    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.3520   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    1.2890   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.0045   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -0.9109   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.1812   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.5784   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.5785   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.2911    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.1260   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.1478   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7 21  2  0
 21 22  1  0
 21  3  1  0
 20 15  1  0
M  END
>  <_Model>  (239) 
0

>  <_Energy>  (239) 
0

$$$$
CCc1cccc(C(=O)NCCCNc2ncccn2)c1O
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2835   -1.6582    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.3612   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -1.1297   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -2.1948   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -2.0062   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.7537   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.3207   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.6667   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    2.6513   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    1.7385    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    2.9931    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    2.8087    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.3520   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    1.2890   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.0045   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -0.9109   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.1812   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.5784   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.5785   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.2911    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.1260   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.1478   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7 21  2  0
 21 22  1  0
 21  3  1  0
 20 15  1  0
M  END
>  <_Model>  (240) 
0

>  <_Energy>  (240) 
0

$$$$
CCc1cccc(C(=O)NCCCNc2ncccn2)c1O
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -5.2835   -1.6582    0.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8931   -1.3612   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4081   -1.1297   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5744   -2.1948   -1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -2.0062   -1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.7537   -0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4385    0.3207   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619    1.6667   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5984    2.6513   -0.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4735    1.7385    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    2.9931    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    2.8087    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984    2.3520   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210    1.2890   -0.0755 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.0045   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -0.9109   -0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -2.1812   -0.7489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -2.5784   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682   -1.5785   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.2911    0.0710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300    0.1260   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6815    1.1478   -0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  7 21  2  0
 21 22  1  0
 21  3  1  0
 20 15  1  0
M  END
>  <_Model>  (241) 
0

>  <_Energy>  (241) 
0

$$$$
Cc1ccc(C(=O)N[C@H](c2noc(C)n2)c2ccccc2F)cc1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.1318    1.3087    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    0.9500    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.6891   -1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    0.3215   -1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426    0.2083   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.1901   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.8103   -2.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893    0.2000   -0.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -0.1128   -1.0887 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4998    0.8645   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6336    1.2576   -1.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792    2.1698   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096    2.2522    0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    3.1705    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516    1.4851    0.7414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0059   -1.4747   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -1.9939    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1703   -3.2533    1.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9492   -4.0109    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -3.5081   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -2.2529   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219   -1.7904   -2.6943 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.4394    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880    0.8066    1.0996 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
  9  8  1  1
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
  9 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  5 23  1  0
 23 24  2  0
 24  2  1  0
 15 10  1  0
 21 16  1  0
M  END
>  <_Model>  (242) 
0

>  <_Energy>  (242) 
0

$$$$
C[C@@H]1OCC[C@@H]1C(=O)NCc1ccccc1C#CC[NH3+]
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.7886   -0.1827    2.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    0.8521    1.8558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0021    1.3877    2.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.1810    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    1.6982   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    0.4414    0.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3451   -0.7633    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.3458    1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -1.0775   -1.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -2.0524   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -1.4069   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.5139   -3.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -0.9550   -4.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.2770   -3.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -0.1507   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.7057   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.4898   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573   -0.2298    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.1556    2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.6216    2.4368 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
  6  2  1  0
 16 11  1  0
M  CHG  1  20   1
M  END
>  <_Model>  (243) 
0

>  <_Energy>  (243) 
0

$$$$
C[C@@H]1OCC[C@@H]1C(=O)NCc1ccccc1C#CC[NH3+]
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.7886   -0.1827    2.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470    0.8521    1.8558 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0021    1.3877    2.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.1810    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    1.6982   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    0.4414    0.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3451   -0.7633    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.3458    1.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -1.0775   -1.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -2.0524   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -1.4069   -2.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035   -1.5139   -3.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -0.9550   -4.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -0.2770   -3.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191   -0.1507   -2.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.7057   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -0.4898   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0573   -0.2298    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.1556    2.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565    0.6216    2.4368 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  3  0
 18 19  1  0
 19 20  1  0
  6  2  1  0
 16 11  1  0
M  CHG  1  20   1
M  END
>  <_Model>  (244) 
0

>  <_Energy>  (244) 
0

$$$$
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O
     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.4816    1.6768   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    0.8295   -1.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7352    0.0285   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -0.8350    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -1.5665    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.4549    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -2.1970    3.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -2.8003    4.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.6123    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    0.1211    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -0.0370   -2.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.2576   -2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.3931   -3.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    1.3528   -1.9385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.8484   -1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    1.0098   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.2838   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    1.1911   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    0.5520   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    0.8199   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    0.2014    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -0.6976    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6547   -1.3552    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4053   -2.5346    2.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7853   -0.8884    1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -0.9438    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -0.3238    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    1.7520   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    2.6883   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  6  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  0
 14 28  1  0
 28 29  2  0
 28  2  1  0
 10  3  1  0
 27 19  1  0
M  END
>  <_Model>  (245) 
0

>  <_Energy>  (245) 
0

$$$$
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O
     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.4816    1.6768   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    0.8295   -1.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7352    0.0285   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -0.8350    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -1.5665    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.4549    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -2.1970    3.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -2.8003    4.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.6123    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    0.1211    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -0.0370   -2.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.2576   -2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.3931   -3.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    1.3528   -1.9385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.8484   -1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    1.0098   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.2838   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    1.1911   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    0.5520   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    0.8199   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    0.2014    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -0.6976    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6547   -1.3552    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4053   -2.5346    2.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7853   -0.8884    1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -0.9438    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -0.3238    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    1.7520   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    2.6883   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  6  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  0
 14 28  1  0
 28 29  2  0
 28  2  1  0
 10  3  1  0
 27 19  1  0
M  END
>  <_Model>  (246) 
0

>  <_Energy>  (246) 
0

$$$$
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(C(N)=O)cc2)C1=O
     RDKit          3D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.4816    1.6768   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    0.8295   -1.3529 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7352    0.0285   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892   -0.8350    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -1.5665    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422   -1.4549    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -2.1970    3.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -2.8003    4.3797 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2982   -0.6123    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973    0.1211    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -0.0370   -2.3749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.2576   -2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.3931   -3.4089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    1.3528   -1.9385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.8484   -1.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    1.0098   -0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.2838   -0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778    1.1911   -0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3855    0.5520   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7151    0.8199   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    0.2014    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5080   -0.6976    1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6547   -1.3552    1.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4053   -2.5346    2.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7853   -0.8884    1.7822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844   -0.9438    1.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -0.3238    0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    1.7520   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0973    2.6883   -0.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  6  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  0
 14 28  1  0
 28 29  2  0
 28  2  1  0
 10  3  1  0
 27 19  1  0
M  END
>  <_Model>  (247) 
0

>  <_Energy>  (247) 
0

$$$$
CCOC(=O)[C@H](C)Nc1ccc2oc(=O)[nH]c2c1
     RDKit          3D

 18 19  0  0  0  0  0  0  0  0999 V2000
    5.6411   -0.4593   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.0747    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019    0.0244   -0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.3805    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0393    0.5872    1.7700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    0.4462   -0.4300 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2566    1.4974   -1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612    0.8182    0.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    0.1948    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -0.3589   -1.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.9157   -1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.8797   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -1.3639   -0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7957   -1.0485    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9343   -1.3062    1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8494   -0.4174    1.4373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109   -0.3092    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    0.2447    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 17 12  1  0
M  END
>  <_Model>  (248) 
0

>  <_Energy>  (248) 
0

$$$$
C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.9198    3.2098   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    2.2493   -1.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3117    2.5720   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.5248   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.2750   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.7980   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.9802   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -3.1538   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.1530    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.9793    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.8026    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    2.3819    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    3.0706    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    1.7644    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.9213    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.7302   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -0.6796    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.1382    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -2.4500    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -3.3243    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.8878    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.5756    0.3227 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  6  1  0
 22 17  1  0
M  END
>  <_Model>  (249) 
0

>  <_Energy>  (249) 
0

$$$$
C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.9198    3.2098   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    2.2493   -1.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3117    2.5720   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.5248   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.2750   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.7980   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.9802   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -3.1538   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.1530    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.9793    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.8026    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    2.3819    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    3.0706    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    1.7644    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.9213    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.7302   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -0.6796    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.1382    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -2.4500    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -3.3243    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.8878    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.5756    0.3227 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  6  1  0
 22 17  1  0
M  END
>  <_Model>  (250) 
0

>  <_Energy>  (250) 
0

$$$$
C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.9198    3.2098   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    2.2493   -1.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3117    2.5720   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.5248   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.2750   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.7980   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.9802   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -3.1538   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.1530    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.9793    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.8026    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    2.3819    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    3.0706    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    1.7644    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.9213    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.7302   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -0.6796    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.1382    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -2.4500    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -3.3243    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.8878    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.5756    0.3227 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  6  1  0
 22 17  1  0
M  END
>  <_Model>  (251) 
0

>  <_Energy>  (251) 
0

$$$$
C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.9198    3.2098   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    2.2493   -1.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3117    2.5720   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.5248   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.2750   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.7980   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.9802   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -3.1538   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.1530    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.9793    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.8026    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    2.3819    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    3.0706    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    1.7644    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.9213    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.7302   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -0.6796    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.1382    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -2.4500    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -3.3243    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.8878    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.5756    0.3227 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  6  1  0
 22 17  1  0
M  END
>  <_Model>  (252) 
0

>  <_Energy>  (252) 
0

$$$$
C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.9198    3.2098   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    2.2493   -1.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3117    2.5720   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.5248   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.2750   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.7980   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.9802   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -3.1538   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.1530    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.9793    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.8026    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    2.3819    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    3.0706    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    1.7644    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.9213    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.7302   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -0.6796    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.1382    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -2.4500    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -3.3243    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.8878    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.5756    0.3227 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  6  1  0
 22 17  1  0
M  END
>  <_Model>  (253) 
0

>  <_Energy>  (253) 
0

$$$$
C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.9198    3.2098   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    2.2493   -1.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3117    2.5720   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.5248   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.2750   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.7980   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.9802   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -3.1538   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.1530    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.9793    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.8026    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    2.3819    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    3.0706    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    1.7644    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.9213    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.7302   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -0.6796    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.1382    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -2.4500    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -3.3243    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.8878    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.5756    0.3227 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  6  1  0
 22 17  1  0
M  END
>  <_Model>  (254) 
0

>  <_Energy>  (254) 
0

$$$$
C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.9198    3.2098   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    2.2493   -1.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3117    2.5720   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.5248   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.2750   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.7980   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.9802   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -3.1538   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.1530    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.9793    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.8026    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    2.3819    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    3.0706    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    1.7644    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.9213    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.7302   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -0.6796    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.1382    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -2.4500    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -3.3243    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.8878    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.5756    0.3227 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  6  1  0
 22 17  1  0
M  END
>  <_Model>  (255) 
0

>  <_Energy>  (255) 
0

$$$$
C[C@@H](CCOc1ccccc1)C(=O)N(C)Cc1ccccc1
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.9198    3.2098   -2.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984    2.2493   -1.1006 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3117    2.5720   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345    1.5248   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0075    0.2750   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.7980   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.9802   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -3.1538   -0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386   -3.1530    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0674   -1.9793    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4393   -0.8026    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8172    2.3819    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    3.0706    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0387    1.7644    0.5469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    1.9213    1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6475    0.7302   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -0.6796    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1130   -1.1382    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984   -2.4500    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740   -3.3243    1.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.8878    0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760   -1.5756    0.3227 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 11  6  1  0
 22 17  1  0
M  END
>  <_Model>  (256) 
0

>  <_Energy>  (256) 
0

$$$$
CCC(CC)CNC(=O)NCCc1cccs1
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.5510    1.6142   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.3533   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651   -0.0524   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.2571    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    0.6500    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -1.1872   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -1.1450    0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -1.8574    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -2.5029   -0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.7242    0.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -2.2394    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -1.4484   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    0.0116   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    1.0509   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    2.3043    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    2.1820    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    0.5638    0.9463 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
M  END
>  <_Model>  (257) 
0

>  <_Energy>  (257) 
0

$$$$
CCC(CC)CNC(=O)NCCc1cccs1
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.5510    1.6142   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.3533   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651   -0.0524   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.2571    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    0.6500    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -1.1872   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -1.1450    0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -1.8574    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -2.5029   -0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.7242    0.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -2.2394    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -1.4484   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    0.0116   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    1.0509   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    2.3043    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    2.1820    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    0.5638    0.9463 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
M  END
>  <_Model>  (258) 
0

>  <_Energy>  (258) 
0

$$$$
CCC(CC)CNC(=O)NCCc1cccs1
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.5510    1.6142   -1.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.3533   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651   -0.0524   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3591   -0.2571    1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5444    0.6500    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -1.1872   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5677   -1.1450    0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5362   -1.8574    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -2.5029   -0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507   -1.7242    0.9609 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -2.2394    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183   -1.4484   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    0.0116   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413    1.0509   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3475    2.3043    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    2.1820    0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986    0.5638    0.9463 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
M  END
>  <_Model>  (259) 
0

>  <_Energy>  (259) 
0

$$$$
Cc1cncc(NC(=O)C(=O)N[C@H](C)[C@H](C)N2CCOCC2)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.9356   -2.3010   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -1.1945   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054    0.0352    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    1.0628    0.6102 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    0.8545    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -0.3396   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.5790   -0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    0.2985    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.4525    0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.3332   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -1.4721   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.4977   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    0.1769   -0.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7011    0.6323   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.8223    0.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3523    0.3092    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    0.6732    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    1.6248    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976    1.5037    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8089    0.1700    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -0.7567   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103   -0.6913    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -1.3773   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  2  0
 23  2  1  0
 22 17  1  0
M  END
>  <_Model>  (260) 
0

>  <_Energy>  (260) 
0

$$$$
Cc1cncc(NC(=O)C(=O)N[C@H](C)[C@H](C)N2CCOCC2)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.9356   -2.3010   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692   -1.1945   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054    0.0352    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    1.0628    0.6102 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    0.8545    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7038   -0.3396   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.5790   -0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934    0.2985    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.4525    0.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -0.3332   -0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -1.4721   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1476    0.4977   -0.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    0.1769   -0.4628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7011    0.6323   -1.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665    0.8223    0.5044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3523    0.3092    1.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    0.6732    0.0092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8965    1.6248    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2976    1.5037    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8089    0.1700    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9214   -0.7567   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5103   -0.6913    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -1.3773   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  6 23  2  0
 23  2  1  0
 22 17  1  0
M  END
>  <_Model>  (261) 
0

>  <_Energy>  (261) 
0

$$$$
CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -5.5415   -2.7001    3.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -1.8607    2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -0.8881    3.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -2.3132    1.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -1.7637    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.6322    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -0.1554    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -0.7990   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -0.2507   -1.8284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.7349   -3.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -1.7713   -3.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    0.1501   -3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -0.0189   -3.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7389   -1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    1.4766   -1.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    1.9550   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    2.7842    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    3.1280    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.6559    2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    1.8262    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    1.4987    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    0.7270   -1.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -1.9271   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -2.4058   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 22 14  1  0
 21 16  1  0
M  END
>  <_Model>  (262) 
0

>  <_Energy>  (262) 
0

$$$$
CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -5.5415   -2.7001    3.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -1.8607    2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -0.8881    3.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -2.3132    1.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -1.7637    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.6322    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -0.1554    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -0.7990   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -0.2507   -1.8284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.7349   -3.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -1.7713   -3.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    0.1501   -3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -0.0189   -3.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7389   -1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    1.4766   -1.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    1.9550   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    2.7842    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    3.1280    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.6559    2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    1.8262    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    1.4987    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    0.7270   -1.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -1.9271   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -2.4058   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 22 14  1  0
 21 16  1  0
M  END
>  <_Model>  (263) 
0

>  <_Energy>  (263) 
0

$$$$
CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3[nH]2)cc1
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -5.5415   -2.7001    3.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -1.8607    2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -0.8881    3.5281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -2.3132    1.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -1.7637    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3311   -0.6322    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -0.1554    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -0.7990   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -0.2507   -1.8284 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2766   -0.7349   -3.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -1.7713   -3.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    0.1501   -3.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -0.0189   -3.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7389   -1.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    1.4766   -1.1934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    1.9550   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    2.7842    0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    3.1280    2.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.6559    2.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    1.8262    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    1.4987    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    0.7270   -1.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -1.9271   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -2.4058   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  8 23  1  0
 23 24  2  0
 24  5  1  0
 22 14  1  0
 21 16  1  0
M  END
>  <_Model>  (264) 
0

>  <_Energy>  (264) 
0

$$$$
COc1cc(C)ccc1OCC(=O)Nc1cccc(C(C)C)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.0646    2.3142   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    1.2893   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    0.9542    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    1.5402   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    1.1395    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131    1.7494    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    0.1254    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -0.4665    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.0568    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.5749    1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -1.5859    2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -2.0259    2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -2.8969    2.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -1.3457    1.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.4849    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -2.3794    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -2.4547    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -1.6363   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.7289   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.1548   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    1.6384   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.1262   -3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -0.6651   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
  9  3  1  0
 23 15  1  0
M  END
>  <_Model>  (265) 
0

>  <_Energy>  (265) 
0

$$$$
COc1cc(C)ccc1OCC(=O)Nc1cccc(C(C)C)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.0646    2.3142   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    1.2893   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    0.9542    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    1.5402   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    1.1395    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131    1.7494    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    0.1254    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -0.4665    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.0568    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.5749    1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -1.5859    2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -2.0259    2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -2.8969    2.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -1.3457    1.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.4849    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -2.3794    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -2.4547    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -1.6363   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.7289   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.1548   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    1.6384   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.1262   -3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -0.6651   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
  9  3  1  0
 23 15  1  0
M  END
>  <_Model>  (266) 
0

>  <_Energy>  (266) 
0

$$$$
COc1cc(C)ccc1OCC(=O)Nc1cccc(C(C)C)c1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -2.0646    2.3142   -1.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    1.2893   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187    0.9542    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2823    1.5402   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    1.1395    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131    1.7494    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552    0.1254    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -0.4665    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -0.0568    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -0.5749    1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -1.5859    2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -2.0259    2.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5817   -2.8969    2.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -1.3457    1.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -1.4849    0.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1142   -2.3794    1.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -2.4547    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367   -1.6363   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874   -0.7289   -0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    0.1548   -1.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    1.6384   -1.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.1262   -3.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -0.6651   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  2  0
  9  3  1  0
 23 15  1  0
M  END
>  <_Model>  (267) 
0

>  <_Energy>  (267) 
0

$$$$
CC[N@@H+]1CCC[C@H]1CNC(=O)Nc1ccc(OC)cc1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.5966    0.7265   -3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    1.4827   -2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    0.8670   -0.7611 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2063   -0.5341   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823   -0.6692    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    0.6860    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    1.6976    0.4834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7965    2.5228    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.7683    1.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    1.0269    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    0.8407   -0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.5160    1.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -0.2686    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.7865    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -1.5767    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -1.8559   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -2.6079   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872   -3.1624    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -1.3349   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.5443   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
  7  3  1  0
 20 13  1  0
M  CHG  1   3   1
M  END
>  <_Model>  (268) 
0

>  <_Energy>  (268) 
0

$$$$
CC[N@@H+]1CCC[C@H]1CNC(=O)Nc1ccc(OC)cc1
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -2.5966    0.7265   -3.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    1.4827   -2.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7237    0.8670   -0.7611 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2063   -0.5341   -0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0823   -0.6692    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    0.6860    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    1.6976    0.4834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7965    2.5228    0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600    1.7683    1.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    1.0269    0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639    0.8407   -0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.5160    1.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -0.2686    0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -0.7865    1.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861   -1.5767    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224   -1.8559   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4075   -2.6079   -0.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3872   -3.1624    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -1.3349   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228   -0.5443   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
  7  3  1  0
 20 13  1  0
M  CHG  1   3   1
M  END
>  <_Model>  (269) 
0

>  <_Energy>  (269) 
0

$$$$
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.2212    2.9533    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.9793    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4825    0.5123    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -0.4520    0.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.8673    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -2.3104    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -2.0857    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.8506   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.4842   -1.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -3.1774   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -4.1356   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.6304   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -1.9658   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.6613   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4615   -2.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.6205   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.8687   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    4.0324   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    3.9582   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.7177    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.5645   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.2369    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0326    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.7740   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.0992   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    1.1176    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0582    1.6275   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.2551    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28  2  1  0
 24 14  1  0
 21 16  1  0
M  END
>  <_Model>  (270) 
0

>  <_Energy>  (270) 
0

$$$$
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.2212    2.9533    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.9793    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4825    0.5123    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -0.4520    0.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.8673    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -2.3104    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -2.0857    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.8506   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.4842   -1.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -3.1774   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -4.1356   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.6304   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -1.9658   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.6613   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4615   -2.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.6205   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.8687   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    4.0324   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    3.9582   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.7177    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.5645   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.2369    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0326    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.7740   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.0992   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    1.1176    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0582    1.6275   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.2551    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28  2  1  0
 24 14  1  0
 21 16  1  0
M  END
>  <_Model>  (271) 
0

>  <_Energy>  (271) 
0

$$$$
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.2212    2.9533    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.9793    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4825    0.5123    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -0.4520    0.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.8673    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -2.3104    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -2.0857    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.8506   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.4842   -1.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -3.1774   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -4.1356   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.6304   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -1.9658   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.6613   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4615   -2.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.6205   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.8687   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    4.0324   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    3.9582   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.7177    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.5645   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.2369    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0326    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.7740   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.0992   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    1.1176    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0582    1.6275   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.2551    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28  2  1  0
 24 14  1  0
 21 16  1  0
M  END
>  <_Model>  (272) 
0

>  <_Energy>  (272) 
0

$$$$
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.2212    2.9533    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.9793    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4825    0.5123    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -0.4520    0.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.8673    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -2.3104    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -2.0857    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.8506   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.4842   -1.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -3.1774   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -4.1356   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.6304   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -1.9658   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.6613   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4615   -2.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.6205   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.8687   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    4.0324   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    3.9582   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.7177    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.5645   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.2369    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0326    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.7740   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.0992   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    1.1176    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0582    1.6275   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.2551    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28  2  1  0
 24 14  1  0
 21 16  1  0
M  END
>  <_Model>  (273) 
0

>  <_Energy>  (273) 
0

$$$$
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.2212    2.9533    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.9793    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4825    0.5123    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -0.4520    0.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.8673    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -2.3104    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -2.0857    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.8506   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.4842   -1.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -3.1774   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -4.1356   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.6304   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -1.9658   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.6613   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4615   -2.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.6205   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.8687   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    4.0324   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    3.9582   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.7177    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.5645   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.2369    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0326    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.7740   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.0992   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    1.1176    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0582    1.6275   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.2551    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28  2  1  0
 24 14  1  0
 21 16  1  0
M  END
>  <_Model>  (274) 
0

>  <_Energy>  (274) 
0

$$$$
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.2212    2.9533    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.9793    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4825    0.5123    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -0.4520    0.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.8673    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -2.3104    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -2.0857    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.8506   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.4842   -1.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -3.1774   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -4.1356   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.6304   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -1.9658   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.6613   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4615   -2.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.6205   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.8687   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    4.0324   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    3.9582   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.7177    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.5645   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.2369    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0326    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.7740   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.0992   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    1.1176    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0582    1.6275   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.2551    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28  2  1  0
 24 14  1  0
 21 16  1  0
M  END
>  <_Model>  (275) 
0

>  <_Energy>  (275) 
0

$$$$
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.2212    2.9533    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.9793    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4825    0.5123    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -0.4520    0.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.8673    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -2.3104    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -2.0857    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.8506   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.4842   -1.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -3.1774   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -4.1356   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.6304   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -1.9658   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.6613   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4615   -2.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.6205   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.8687   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    4.0324   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    3.9582   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.7177    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.5645   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.2369    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0326    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.7740   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.0992   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    1.1176    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0582    1.6275   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.2551    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28  2  1  0
 24 14  1  0
 21 16  1  0
M  END
>  <_Model>  (276) 
0

>  <_Energy>  (276) 
0

$$$$
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.2212    2.9533    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.9793    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4825    0.5123    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -0.4520    0.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.8673    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -2.3104    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -2.0857    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.8506   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.4842   -1.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -3.1774   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -4.1356   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.6304   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -1.9658   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.6613   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4615   -2.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.6205   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.8687   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    4.0324   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    3.9582   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.7177    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.5645   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.2369    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0326    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.7740   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.0992   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    1.1176    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0582    1.6275   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.2551    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28  2  1  0
 24 14  1  0
 21 16  1  0
M  END
>  <_Model>  (277) 
0

>  <_Energy>  (277) 
0

$$$$
C[C@H]1CN(C(C)(C)CNC(=O)CCc2nc3ccccc3c(=O)[nH]2)C[C@H](C)O1
     RDKit          3D

 28 30  0  0  0  0  0  0  0  0999 V2000
   -0.2212    2.9533    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    1.9793    1.1712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4825    0.5123    1.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -0.4520    0.5438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -1.8673    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -2.3104    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3836   -2.0857    1.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074   -2.8506   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1866   -2.4842   -1.2890 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -3.1774   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636   -4.1356   -0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -2.6304   -2.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0355   -1.9658   -2.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7356   -0.6613   -1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4615   -2.2972 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.6205   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    2.8687   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    4.0324   -1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    3.9582   -0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    2.7177    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    1.5645   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    0.2369    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.0326    1.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4089   -0.7740   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.0992   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    1.1176    0.5668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0582    1.6275   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.2551    0.9968 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
  4 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28  2  1  0
 24 14  1  0
 21 16  1  0
M  END
>  <_Model>  (278) 
0

>  <_Energy>  (278) 
0

$$$$
CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)Nc1nccs1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.5841   -0.0598    2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.3533    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -0.7704    0.4335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2590   -0.9152   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    0.1536   -1.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    0.4537   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.0222   -2.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    0.1233   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.8344    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    0.6915   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726   -1.3881   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    0.4619   -2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.6205   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.5925   -0.6565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6332   -0.4900   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.8285   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -1.1675   -2.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -0.7661   -0.7253 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   -0.4421    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -0.1237    1.5989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    0.1238    2.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -0.0139    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -0.4693    0.5879 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14  3  1  0
 23 19  1  0
M  END
>  <_Model>  (279) 
0

>  <_Energy>  (279) 
0

$$$$
CC[C@H]1CN(C(=O)C(C)(C)C)CC[C@H]1CC(=O)Nc1nccs1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.5841   -0.0598    2.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    0.3533    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218   -0.7704    0.4335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2590   -0.9152   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    0.1536   -1.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8716    0.4537   -1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241    1.0222   -2.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    0.1233   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.8344    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691    0.6915   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726   -1.3881   -0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    0.4619   -2.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.6205   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085   -0.5925   -0.6565 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6332   -0.4900   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.8285   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4596   -1.1675   -2.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342   -0.7661   -0.7253 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5317   -0.4421    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -0.1237    1.5989 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    0.1238    2.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -0.0139    2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -0.4693    0.5879 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  5 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 14  3  1  0
 23 19  1  0
M  END
>  <_Model>  (280) 
0

>  <_Energy>  (280) 
0

$$$$
CN(C)C(=O)C[C@H](C#N)Nc1cccc(Cl)c1
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -4.0565    0.9089    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -0.2589    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -1.1793   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -0.6782   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.7372   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    0.2457    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -0.3974    0.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2924   -1.4805    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -2.2907    2.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.6751    0.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.4841    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.4782   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -0.5684   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    0.3255   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    1.3133    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    2.4438    0.7984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    1.4009    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  3  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
M  END
>  <_Model>  (281) 
0

>  <_Energy>  (281) 
0

$$$$
CN(C)C(=O)C[C@H](C#N)Nc1cccc(Cl)c1
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -4.0565    0.9089    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -0.2589    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -1.1793   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -0.6782   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.7372   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    0.2457    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -0.3974    0.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2924   -1.4805    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -2.2907    2.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.6751    0.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.4841    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.4782   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -0.5684   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    0.3255   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    1.3133    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    2.4438    0.7984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    1.4009    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  3  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
M  END
>  <_Model>  (282) 
0

>  <_Energy>  (282) 
0

$$$$
CN(C)C(=O)C[C@H](C#N)Nc1cccc(Cl)c1
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -4.0565    0.9089    0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639   -0.2589    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7366   -1.1793   -0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500   -0.6782   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660   -1.7372   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    0.2457    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298   -0.3974    0.1934 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2924   -1.4805    1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157   -2.2907    2.0232 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.6751    0.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    0.4841    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241   -0.4782   -0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2741   -0.5684   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016    0.3255   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705    1.3133    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9020    2.4438    0.7984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    1.4009    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  3  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 11  1  0
M  END
>  <_Model>  (283) 
0

>  <_Energy>  (283) 
0

$$$$
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)OC)cc1
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.5031    2.6273    2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    2.7389    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    2.0669    0.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6759    2.3408   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    0.6293    0.8091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -0.1234    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    0.3603    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.6036    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -2.1072    1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -3.4830    1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -4.3603    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -3.8696    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.4931    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -1.9590    0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -2.6181   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -3.8195   -0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -1.7230   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -0.5540   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.2898   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -0.0347   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    0.8437   -2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268    0.5637   -3.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    1.9778   -1.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    2.8838   -1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -1.2228   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -2.0656   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  2  0
 13  8  1  0
 26 17  1  0
M  END
>  <_Model>  (284) 
0

>  <_Energy>  (284) 
0

$$$$
CC[C@H](C)NC(=O)c1ccccc1NC(=O)c1ccc(C(=O)OC)cc1
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.5031    2.6273    2.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603    2.7389    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502    2.0669    0.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6759    2.3408   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0015    0.6293    0.8091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8588   -0.1234    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7299    0.3603    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -1.6036    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2272   -2.1072    1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -3.4830    1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -4.3603    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -3.8696    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -2.4931    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580   -1.9590    0.1398 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -2.6181   -0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -3.8195   -0.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -1.7230   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642   -0.5540   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.2898   -0.5092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -0.0347   -1.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5280    0.8437   -2.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268    0.5637   -3.1176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    1.9778   -1.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    2.8838   -1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -1.2228   -2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368   -2.0656   -1.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  2  0
 13  8  1  0
 26 17  1  0
M  END
>  <_Model>  (285) 
0

>  <_Energy>  (285) 
0

$$$$
Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1C1CC1
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2961   -1.3760    2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.5328    1.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    0.8171    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.8119    2.6842 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    3.3851    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    3.4741    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    4.1040    1.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    2.7856   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    2.6455   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    3.3642   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    3.1842   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    2.2863   -2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    1.5608   -2.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    1.7301   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.7592   -2.3008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -0.7844   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.8890   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -2.1182    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -3.2547   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.1656   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.9368   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.2222    0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.1243   -0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.9209    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -2.3553    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -2.5246   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -2.8978    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  3 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24  2  1  0
 27 25  1  0
 14  9  1  0
 21 16  1  0
M  END
>  <_Model>  (286) 
0

>  <_Energy>  (286) 
0

$$$$
Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1C1CC1
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2961   -1.3760    2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.5328    1.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    0.8171    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.8119    2.6842 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    3.3851    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    3.4741    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    4.1040    1.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    2.7856   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    2.6455   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    3.3642   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    3.1842   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    2.2863   -2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    1.5608   -2.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    1.7301   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.7592   -2.3008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -0.7844   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.8890   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -2.1182    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -3.2547   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.1656   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.9368   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.2222    0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.1243   -0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.9209    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -2.3553    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -2.5246   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -2.8978    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  3 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24  2  1  0
 27 25  1  0
 14  9  1  0
 21 16  1  0
M  END
>  <_Model>  (287) 
0

>  <_Energy>  (287) 
0

$$$$
Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1C1CC1
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2961   -1.3760    2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.5328    1.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    0.8171    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.8119    2.6842 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    3.3851    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    3.4741    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    4.1040    1.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    2.7856   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    2.6455   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    3.3642   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    3.1842   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    2.2863   -2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    1.5608   -2.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    1.7301   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.7592   -2.3008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -0.7844   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.8890   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -2.1182    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -3.2547   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.1656   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.9368   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.2222    0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.1243   -0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.9209    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -2.3553    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -2.5246   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -2.8978    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  3 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24  2  1  0
 27 25  1  0
 14  9  1  0
 21 16  1  0
M  END
>  <_Model>  (288) 
0

>  <_Energy>  (288) 
0

$$$$
Cn1c(SCC(=O)Nc2ccccc2Sc2ccccc2)nnc1C1CC1
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2961   -1.3760    2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7052   -0.5328    1.5734 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5460    0.8171    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    1.8119    2.6842 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    3.3851    1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    3.4741    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865    4.1040    1.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    2.7856   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    2.6455   -0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561    3.3642   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2861    3.1842   -1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575    2.2863   -2.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0951    1.5608   -2.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9575    1.7301   -1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091    0.7592   -2.3008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -0.7844   -1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.8890   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137   -2.1182    0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -3.2547   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.1656   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.9368   -1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.2222    0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    0.1243   -0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.9209    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -2.3553    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -2.5246   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -2.8978    0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  3 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24  2  1  0
 27 25  1  0
 14  9  1  0
 21 16  1  0
M  END
>  <_Model>  (289) 
0

>  <_Energy>  (289) 
0

$$$$
CCc1ccc(CC(CO)(CO)c2ccccc2Cl)cc1
     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.5031    1.4407    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.9293    0.7219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    0.9702    0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3089    1.0895   -0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.1917   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648   -0.8415   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1585   -1.8135   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -1.3653   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5702   -2.5663   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170   -2.2734    0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -1.1837    1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -0.9252    2.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0650   -0.0992   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    1.0992   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7563    2.2713   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9106    2.2942   -2.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    1.1427   -2.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -0.0377   -2.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9114   -1.3531   -3.3077 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.9705    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -0.0733    1.3111 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  1  0
  8 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
  6 20  1  0
 20 21  2  0
 21  3  1  0
 18 13  1  0
M  END
>  <_Model>  (290) 
0

>  <_Energy>  (290) 
0

$$$$
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](O)Cc1ccccc1
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.1230   -1.8137   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -0.6582   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.2167   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    0.8448   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660    1.4747   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882    2.5900    0.7056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146    2.9585    0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    3.0974    1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    1.0514    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.0162   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.4826   -0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0031    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    0.9400    1.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -0.8297    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -1.7474    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.4250    1.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.9390    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -0.2356    0.8669 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7285    1.1613    1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.8298    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -0.2989   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    0.7190    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    1.2249   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    0.7200   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061   -0.2925   -2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.8007   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  2  1  0
 26 21  1  0
M  CHG  2   6   1   8  -1
M  END
>  <_Model>  (291) 
0

>  <_Energy>  (291) 
0

$$$$
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](O)Cc1ccccc1
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.1230   -1.8137   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -0.6582   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.2167   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    0.8448   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660    1.4747   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882    2.5900    0.7056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146    2.9585    0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    3.0974    1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    1.0514    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.0162   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.4826   -0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0031    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    0.9400    1.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -0.8297    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -1.7474    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.4250    1.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.9390    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -0.2356    0.8669 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7285    1.1613    1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.8298    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -0.2989   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    0.7190    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    1.2249   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    0.7200   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061   -0.2925   -2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.8007   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  2  1  0
 26 21  1  0
M  CHG  2   6   1   8  -1
M  END
>  <_Model>  (292) 
0

>  <_Energy>  (292) 
0

$$$$
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](O)Cc1ccccc1
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.1230   -1.8137   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -0.6582   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.2167   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    0.8448   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660    1.4747   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882    2.5900    0.7056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146    2.9585    0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    3.0974    1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    1.0514    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.0162   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.4826   -0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0031    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    0.9400    1.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -0.8297    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -1.7474    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.4250    1.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.9390    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -0.2356    0.8669 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7285    1.1613    1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.8298    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -0.2989   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    0.7190    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    1.2249   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    0.7200   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061   -0.2925   -2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.8007   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  2  1  0
 26 21  1  0
M  CHG  2   6   1   8  -1
M  END
>  <_Model>  (293) 
0

>  <_Energy>  (293) 
0

$$$$
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](O)Cc1ccccc1
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.1230   -1.8137   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -0.6582   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.2167   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    0.8448   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660    1.4747   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882    2.5900    0.7056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146    2.9585    0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    3.0974    1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    1.0514    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.0162   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.4826   -0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0031    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    0.9400    1.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -0.8297    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -1.7474    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.4250    1.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.9390    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -0.2356    0.8669 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7285    1.1613    1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.8298    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -0.2989   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    0.7190    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    1.2249   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    0.7200   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061   -0.2925   -2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.8007   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  2  1  0
 26 21  1  0
M  CHG  2   6   1   8  -1
M  END
>  <_Model>  (294) 
0

>  <_Energy>  (294) 
0

$$$$
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](O)Cc1ccccc1
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.1230   -1.8137   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960   -0.6582   -1.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.2167   -1.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5775    0.8448   -1.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8660    1.4747   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4882    2.5900    0.7056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146    2.9585    0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8555    3.0974    1.6415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715    1.0514    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -0.0162   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830   -0.4826   -0.0624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7955   -0.0031    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    0.9400    1.6454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4887   -0.8297    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417   -1.7474    0.1008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -0.4250    1.8434 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.9390    1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912   -0.2356    0.8669 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7285    1.1613    1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -0.8298    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -0.2989   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272    0.7190    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344    1.2249   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    0.7200   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061   -0.2925   -2.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -0.8007   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 10  2  1  0
 26 21  1  0
M  CHG  2   6   1   8  -1
M  END
>  <_Model>  (295) 
0

>  <_Energy>  (295) 
0

$$$$
CCc1nc(NC(=O)CN2CC[S@](=O)C(C)(C)C2)sc1C
     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -4.5440   -0.8253    2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    0.5620    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    0.5792    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    0.2975   -0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.3597   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    0.1484   -2.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -0.1969   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.3860   -2.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   -0.3353   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.6806   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -1.1640    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -1.7322    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -0.4817    1.5283 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    0.5907    2.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    0.1592   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -0.8668   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    1.4480   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.4927   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.7539   -2.4443 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    0.8465   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    1.1855   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 20  3  2  0
 18 10  1  0
M  END
>  <_Model>  (296) 
0

>  <_Energy>  (296) 
0

$$$$
CCc1nc(NC(=O)CN2CC[S@](=O)C(C)(C)C2)sc1C
     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
   -4.5440   -0.8253    2.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399    0.5620    1.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    0.5792    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4583    0.2975   -0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.3597   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126    0.1484   -2.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0287   -0.1969   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005   -0.3860   -2.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   -0.3353   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -0.6806   -0.0420 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8184   -1.1640    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025   -1.7322    1.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   -0.4817    1.5283 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    0.5907    2.5348 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0874    0.1592   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113   -0.8668   -1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    1.4480   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.4927   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    0.7539   -2.4443 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106    0.8465   -0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0591    1.1855   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 20  3  2  0
 18 10  1  0
M  END
>  <_Model>  (297) 
0

>  <_Energy>  (297) 
0

$$$$
CN(C[C@@H](O)C1CC1)c1ncnc2c1c(Br)nn2C
     RDKit          3D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -0.0848   -1.2175   -2.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172   -0.3360   -1.5836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -0.4177   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    0.7579   -0.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7422    1.9914   -0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4680    0.7748    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9489   -0.0499    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    1.4482    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -0.6381   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479   -1.5488    0.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -1.8410    1.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -1.3315    1.4300 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593   -0.4204    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026   -0.0235   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6408    0.9604   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0079    1.9507   -2.7041 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8654    1.1588   -0.7327 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.3044    0.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961    0.2431    1.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  0
  7  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
  8  6  1  0
 14  9  1  0
 18 13  1  0
M  END
>  <_Model>  (298) 
0

>  <_Energy>  (298) 
0

$$$$
COC(=O)CCC(=O)NCc1ccc(Cl)nc1
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.7082   -2.8250    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -1.5982    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.9620   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -1.3772   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.3396   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034    1.1346   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.8019   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    2.9340   -1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    1.0086   -1.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    1.3859   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.8213    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.4557    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.9570    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.1601    2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.7095    4.5372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.0692    2.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    1.5312    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
>  <_Model>  (299) 
0

>  <_Energy>  (299) 
0

$$$$
COC(=O)CCC(=O)NCc1ccc(Cl)nc1
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.7082   -2.8250    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -1.5982    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.9620   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -1.3772   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.3396   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034    1.1346   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.8019   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    2.9340   -1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    1.0086   -1.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    1.3859   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.8213    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.4557    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.9570    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.1601    2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.7095    4.5372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.0692    2.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    1.5312    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
>  <_Model>  (300) 
0

>  <_Energy>  (300) 
0

$$$$
COC(=O)CCC(=O)NCc1ccc(Cl)nc1
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.7082   -2.8250    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -1.5982    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.9620   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -1.3772   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.3396   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034    1.1346   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.8019   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    2.9340   -1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    1.0086   -1.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    1.3859   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.8213    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.4557    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.9570    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.1601    2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.7095    4.5372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.0692    2.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    1.5312    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
>  <_Model>  (301) 
0

>  <_Energy>  (301) 
0

$$$$
COC(=O)CCC(=O)NCc1ccc(Cl)nc1
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -1.7082   -2.8250    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -1.5982    0.3362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -0.9620   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -1.3772   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629    0.3396   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034    1.1346   -2.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410    1.8019   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    2.9340   -1.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    1.0086   -1.6790 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    1.3859   -1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604    0.8213    0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -0.4557    0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.9570    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.1601    2.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.7095    4.5372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    1.0692    2.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371    1.5312    1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 11  1  0
M  END
>  <_Model>  (302) 
0

>  <_Energy>  (302) 
0

$$$$
CCc1onc(C)c1NC(=O)NC[C@@H](O)c1cccc(C(F)(F)F)c1
     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -5.6121    2.5086   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108    1.0068   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445    0.3264    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517   -0.1623    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -0.7687    2.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.6422    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -1.2440    2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.0636    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.4475   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    0.4107    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    0.1119    1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.7900   -0.6775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.7471   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -0.6926   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3753   -1.2543   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -0.7401   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.1289    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.1661    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -0.8080    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -0.3987   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464   -0.0251   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -1.0761   -2.6845 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238    0.4227   -1.3615 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084    0.9617   -2.7117 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -0.3742   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
  8  3  2  0
 25 16  1  0
M  END
>  <_Model>  (303) 
0

>  <_Energy>  (303) 
0

$$$$
CCc1onc(C)c1NC(=O)NC[C@@H](O)c1cccc(C(F)(F)F)c1
     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -5.6121    2.5086   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108    1.0068   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445    0.3264    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517   -0.1623    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -0.7687    2.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.6422    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -1.2440    2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.0636    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.4475   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    0.4107    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    0.1119    1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.7900   -0.6775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.7471   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -0.6926   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3753   -1.2543   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -0.7401   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.1289    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.1661    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -0.8080    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -0.3987   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464   -0.0251   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -1.0761   -2.6845 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238    0.4227   -1.3615 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084    0.9617   -2.7117 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -0.3742   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
  8  3  2  0
 25 16  1  0
M  END
>  <_Model>  (304) 
0

>  <_Energy>  (304) 
0

$$$$
CCc1onc(C)c1NC(=O)NC[C@@H](O)c1cccc(C(F)(F)F)c1
     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -5.6121    2.5086   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108    1.0068   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445    0.3264    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517   -0.1623    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -0.7687    2.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.6422    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -1.2440    2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.0636    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.4475   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    0.4107    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    0.1119    1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.7900   -0.6775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.7471   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -0.6926   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3753   -1.2543   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -0.7401   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.1289    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.1661    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -0.8080    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -0.3987   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464   -0.0251   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -1.0761   -2.6845 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238    0.4227   -1.3615 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084    0.9617   -2.7117 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -0.3742   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
  8  3  2  0
 25 16  1  0
M  END
>  <_Model>  (305) 
0

>  <_Energy>  (305) 
0

$$$$
CCc1onc(C)c1NC(=O)NC[C@@H](O)c1cccc(C(F)(F)F)c1
     RDKit          3D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -5.6121    2.5086   -0.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108    1.0068   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445    0.3264    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8517   -0.1623    1.0054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -0.7687    2.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -0.6422    1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307   -1.2440    2.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    0.0636    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    0.4475   -0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2357    0.4107    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    0.1119    1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642    0.7900   -0.6775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.7471   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -0.6926   -0.4618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3753   -1.2543   -1.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031   -0.7401   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424   -1.1289    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.1661    1.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -0.8080    0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -0.3987   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464   -0.0251   -1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7673   -1.0761   -2.6845 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6238    0.4227   -1.3615 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084    0.9617   -2.7117 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587   -0.3742   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
  8  3  2  0
 25 16  1  0
M  END
>  <_Model>  (306) 
0

>  <_Energy>  (306) 
0

$$$$
Cc1ccc2c(c1)[C@@](O)(CC(=O)c1ccc(Br)s1)C(=O)N2
     RDKit          3D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -4.2897    2.0343    0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    0.9074    0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1161   -0.3627    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4352   -1.4162   -0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1600   -1.1652   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    0.0792   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    1.1317   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    0.0365   -1.3205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1121    1.0161   -2.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    0.2580   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.2664   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    0.5562   -2.0342 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -0.0113    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712   -0.1733   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -0.4188    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9950   -0.4253    1.8846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8460   -0.7174    3.5704 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.1436    1.7223 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1065   -1.4518   -1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -2.0075   -2.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -2.0537   -1.4901 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
  7  2  1  0
 18 13  1  0
 21  5  1  0
M  END
>  <_Model>  (307) 
0

>  <_Energy>  (307) 
0

$$$$
Cc1cn(-c2ccccc2Cl)nc1NC(=O)C(=O)NCCCO
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -1.8931    2.4712   -2.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    1.4305   -1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    1.0891   -1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    0.0677   -0.1372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -0.6350    0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -1.3378    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -2.0097    2.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9422   -2.0104    2.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4500   -1.3515    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6007   -0.6704    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3947   -0.0369   -0.9835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391   -0.2074    0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974    0.5807   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0651    0.5915   -1.0334 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715   -0.2187   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -1.0983    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114    0.0910   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    1.0332   -1.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -0.7648   -0.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7772   -0.6201   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4330    0.3817    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8925    0.6283   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338   -0.5808    0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13  2  1  0
 10  5  1  0
M  END
>  <_Model>  (308) 
0

>  <_Energy>  (308) 
0

$$$$
Cc1nnc(-c2ccc(NC(=O)c3ccc(-n4cccc4)nc3)cc2)o1
     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.9482    0.7481   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362   -0.1616   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614   -1.4175    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441   -1.7972    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.7454    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -0.5845    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -1.6628    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -1.5335    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -0.3228    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -0.2723    0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    0.7840   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    1.8400   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.5719   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -0.1823    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -0.3268    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722    0.2944    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944    0.1656    0.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925    0.7479   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4751    0.4176   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3750   -0.3965    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0337   -0.5376    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    1.0437   -0.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    1.1757   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    0.7554   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    0.6256   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    0.3388   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  2  0
  5 26  1  0
 26  2  1  0
 25  6  1  0
 23 13  1  0
 21 17  1  0
M  END
>  <_Model>  (309) 
0

>  <_Energy>  (309) 
0

$$$$
Cc1nnc(-c2ccc(NC(=O)c3ccc(-n4cccc4)nc3)cc2)o1
     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.9482    0.7481   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362   -0.1616   -0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614   -1.4175    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441   -1.7972    0.3548 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.7454    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3603   -0.5845    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -1.6628    0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456   -1.5335    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -0.3228    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1293   -0.2723    0.0930 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    0.7840   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    1.8400   -0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333    0.5719   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -0.1823    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442   -0.3268    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722    0.2944    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944    0.1656    0.2414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925    0.7479   -0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4751    0.4176   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3750   -0.3965    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0337   -0.5376    1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    1.0437   -0.8656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    1.1757   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    0.7554   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    0.6256   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    0.3388   -0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 16 22  1  0
 22 23  2  0
  9 24  1  0
 24 25  2  0
  5 26  1  0
 26  2  1  0
 25  6  1  0
 23 13  1  0
 21 17  1  0
M  END
>  <_Model>  (310) 
0

>  <_Energy>  (310) 
0

$$$$
CCN(Cc1ccccn1)C(=O)NCCc1cn2cccc(C)c2[nH+]1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8612   -1.6631   -3.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.5680   -2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -1.1216   -1.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -1.3578   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -0.1526    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.2633    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    0.8430    2.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    2.0215    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    2.0549    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.0083    0.1770 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -1.2721   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -1.6556   -0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -0.8469   -2.8431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -0.7026   -2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    0.6626   -2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.8943   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    1.4402   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    1.1186    0.8772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    1.2726    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.8314    3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    0.2158    3.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    0.0383    2.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -0.5718    2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.5219    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.4350    0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 10  5  1  0
 25 16  1  0
 24 18  1  0
M  CHG  1  25   1
M  END
>  <_Model>  (311) 
0

>  <_Energy>  (311) 
0

$$$$
CCN(Cc1ccccn1)C(=O)NCCc1cn2cccc(C)c2[nH+]1
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.8612   -1.6631   -3.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -0.5680   -2.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5074   -1.1216   -1.6151 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1554   -1.3578   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -0.1526    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.2633    1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    0.8430    2.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    2.0215    2.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602    2.0549    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    1.0083    0.1770 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1369   -1.2721   -1.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311   -1.6556   -0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483   -0.8469   -2.8431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8972   -0.7026   -2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4000    0.6626   -2.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.8943   -1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155    1.4402   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    1.1186    0.8772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    1.2726    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.8314    3.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4082    0.2158    3.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    0.0383    2.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -0.5718    2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.5219    1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    0.4350    0.0345 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  3 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 10  5  1  0
 25 16  1  0
 24 18  1  0
M  CHG  1  25   1
M  END
>  <_Model>  (312) 
0

>  <_Energy>  (312) 
0

$$$$
O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0944   -2.4206   -1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -2.0417   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -3.0022   -1.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -2.7652   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.6853   -2.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -1.7402   -2.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -2.8537   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.0566   -0.8982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -2.3380    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -1.2139    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.4633    1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    0.0687    0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.4615    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.7605   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    2.8594   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    2.4917    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.1517    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -4.0062   -1.3854 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.5557   -1.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6423   -0.2184   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.2880    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.4048    1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.6052    0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.1970    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3870    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.9678    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    2.3713    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    2.1935    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.6124    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.3494   -1.3323 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 19  2  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 18  4  1  0
 30 19  1  0
 17 12  1  0
 29 24  1  0
M  END
>  <_Model>  (313) 
0

>  <_Energy>  (313) 
0

$$$$
O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0944   -2.4206   -1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -2.0417   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -3.0022   -1.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -2.7652   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.6853   -2.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -1.7402   -2.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -2.8537   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.0566   -0.8982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -2.3380    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -1.2139    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.4633    1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    0.0687    0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.4615    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.7605   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    2.8594   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    2.4917    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.1517    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -4.0062   -1.3854 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.5557   -1.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6423   -0.2184   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.2880    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.4048    1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.6052    0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.1970    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3870    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.9678    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    2.3713    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    2.1935    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.6124    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.3494   -1.3323 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 19  2  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 18  4  1  0
 30 19  1  0
 17 12  1  0
 29 24  1  0
M  END
>  <_Model>  (314) 
0

>  <_Energy>  (314) 
0

$$$$
O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0944   -2.4206   -1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -2.0417   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -3.0022   -1.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -2.7652   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.6853   -2.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -1.7402   -2.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -2.8537   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.0566   -0.8982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -2.3380    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -1.2139    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.4633    1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    0.0687    0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.4615    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.7605   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    2.8594   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    2.4917    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.1517    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -4.0062   -1.3854 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.5557   -1.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6423   -0.2184   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.2880    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.4048    1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.6052    0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.1970    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3870    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.9678    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    2.3713    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    2.1935    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.6124    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.3494   -1.3323 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 19  2  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 18  4  1  0
 30 19  1  0
 17 12  1  0
 29 24  1  0
M  END
>  <_Model>  (315) 
0

>  <_Energy>  (315) 
0

$$$$
O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0944   -2.4206   -1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -2.0417   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -3.0022   -1.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -2.7652   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.6853   -2.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -1.7402   -2.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -2.8537   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.0566   -0.8982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -2.3380    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -1.2139    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.4633    1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    0.0687    0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.4615    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.7605   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    2.8594   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    2.4917    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.1517    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -4.0062   -1.3854 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.5557   -1.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6423   -0.2184   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.2880    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.4048    1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.6052    0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.1970    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3870    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.9678    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    2.3713    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    2.1935    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.6124    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.3494   -1.3323 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 19  2  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 18  4  1  0
 30 19  1  0
 17 12  1  0
 29 24  1  0
M  END
>  <_Model>  (316) 
0

>  <_Energy>  (316) 
0

$$$$
O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0944   -2.4206   -1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -2.0417   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -3.0022   -1.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -2.7652   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.6853   -2.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -1.7402   -2.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -2.8537   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.0566   -0.8982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -2.3380    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -1.2139    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.4633    1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    0.0687    0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.4615    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.7605   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    2.8594   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    2.4917    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.1517    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -4.0062   -1.3854 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.5557   -1.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6423   -0.2184   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.2880    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.4048    1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.6052    0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.1970    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3870    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.9678    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    2.3713    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    2.1935    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.6124    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.3494   -1.3323 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 19  2  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 18  4  1  0
 30 19  1  0
 17 12  1  0
 29 24  1  0
M  END
>  <_Model>  (317) 
0

>  <_Energy>  (317) 
0

$$$$
O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0944   -2.4206   -1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -2.0417   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -3.0022   -1.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -2.7652   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.6853   -2.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -1.7402   -2.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -2.8537   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.0566   -0.8982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -2.3380    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -1.2139    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.4633    1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    0.0687    0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.4615    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.7605   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    2.8594   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    2.4917    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.1517    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -4.0062   -1.3854 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.5557   -1.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6423   -0.2184   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.2880    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.4048    1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.6052    0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.1970    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3870    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.9678    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    2.3713    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    2.1935    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.6124    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.3494   -1.3323 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 19  2  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 18  4  1  0
 30 19  1  0
 17 12  1  0
 29 24  1  0
M  END
>  <_Model>  (318) 
0

>  <_Energy>  (318) 
0

$$$$
O=C(Nc1nnc(SCC(=O)N2CCOCC2)s1)[C@H]1CC(=O)N(c2ccccc2)C1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0944   -2.4206   -1.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -2.0417   -1.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -3.0022   -1.7262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685   -2.7652   -1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.6853   -2.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246   -1.7402   -2.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743   -2.8537   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -3.0566   -0.8982 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -2.3380    0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -1.2139    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.4633    1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    0.0687    0.5000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    0.4615    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    1.7605   -0.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828    2.8594   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290    2.4917    0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    1.1517    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -4.0062   -1.3854 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554   -0.5557   -1.5651 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6423   -0.2184   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    0.2880    0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898    0.4048    1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.6052    0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069    1.1970    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.3870    2.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534    1.9678    2.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1507    2.3713    2.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    2.1935    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0281    1.6124    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    0.3494   -1.3323 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  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  7 18  1  0
 19  2  1  1
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 18  4  1  0
 30 19  1  0
 17 12  1  0
 29 24  1  0
M  END
>  <_Model>  (319) 
0

>  <_Energy>  (319) 
0

$$$$
Cc1cnc(SCC[C@H]2CCCC2=O)nc1
     RDKit          3D

 16 17  0  0  0  0  0  0  0  0999 V2000
    6.1323    0.4589    0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7424   -0.0650    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    0.0875    1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400   -0.3532    1.3094 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917   -0.9580    0.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.5757   -0.0122 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414   -0.4197    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -0.6421    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -0.2308   -0.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9528   -0.7465   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6149    0.2087   -1.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    1.5836   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453    1.2642   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    2.1227   -0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164   -1.1564   -0.8801 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -0.6973   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  2  0
 16  2  1  0
 13  9  1  0
M  END
>  <_Model>  (320) 
0

>  <_Energy>  (320) 
0

$$$$
COC(=O)C[C@@H](NC(=O)c1ccco1)c1cccs1
     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.4118   -2.4102    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -2.2439    0.0902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -1.3067    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -0.6599    1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -1.2261    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252    0.1304    0.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0754    0.1560    0.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618   -0.4736    0.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229   -1.1040    1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863   -0.3307    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -0.8002    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -0.3595   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    0.3513   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    0.3760   -0.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    1.2722   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    2.2822    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    3.1961   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092    2.8589   -1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483    1.4469   -1.9746 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  6 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 10  1  0
 19 15  1  0
M  END
>  <_Model>  (321) 
0

>  <_Energy>  (321) 
0

$$$$
Cc1ccc2c(c1)c(C[NH2+][C@H](C)Cn1ccnc1)nn2C
     RDKit          3D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6280    1.9762    3.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129    1.2443    2.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    0.8380    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3489    0.1282    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -0.1724   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298    0.2051    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    0.9164    1.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -0.2874   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6281   -0.1860    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -0.6487   -1.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -1.3469   -0.9142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0066   -2.2253   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028   -0.3662   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315    0.4923    0.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5510    1.8463    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792    2.1880    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901    1.0739    2.5322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.0825    1.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -0.9279   -1.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439   -0.8408   -1.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -1.4275   -2.4545 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  1  0
 11 12  1  6
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  2  0
 19 20  1  0
 20 21  1  0
  7  2  1  0
 18 14  1  0
 20  5  1  0
M  CHG  1  10   1
M  END
>  <_Model>  (322) 
0

>  <_Energy>  (322) 
0

$$$$
Cc1nn(-c2ccccc2)cc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2614   -3.5809    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.2264    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -2.0178   -0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.7019   -0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -0.1514   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -1.0146   -2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.5318   -3.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.8217   -4.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    1.6953   -3.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    1.2188   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -0.1092    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.0593    1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.9348    3.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -0.3586    3.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    1.1142    3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.7916    2.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    1.0992    1.6106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.7616    0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0150    3.2326    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    1.0284   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.9777   -1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.4502   -1.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -0.2207   -2.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -1.2287   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -0.5732   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.0522   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -0.3025    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.9286    3.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  1  0
 27 28  1  0
 12  2  1  0
 28 14  1  0
 10  5  1  0
 26 22  1  0
M  END
>  <_Model>  (323) 
0

>  <_Energy>  (323) 
0

$$$$
Cc1nn(-c2ccccc2)cc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2614   -3.5809    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.2264    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -2.0178   -0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.7019   -0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -0.1514   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -1.0146   -2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.5318   -3.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.8217   -4.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    1.6953   -3.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    1.2188   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -0.1092    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.0593    1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.9348    3.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -0.3586    3.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    1.1142    3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.7916    2.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    1.0992    1.6106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.7616    0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0150    3.2326    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    1.0284   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.9777   -1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.4502   -1.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -0.2207   -2.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -1.2287   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -0.5732   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.0522   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -0.3025    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.9286    3.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  1  0
 27 28  1  0
 12  2  1  0
 28 14  1  0
 10  5  1  0
 26 22  1  0
M  END
>  <_Model>  (324) 
0

>  <_Energy>  (324) 
0

$$$$
Cc1nn(-c2ccccc2)cc1CN1CCN([C@@H](C)C(=O)N2CCCC2)CC1
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2614   -3.5809    1.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.2264    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -2.0178   -0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -0.7019   -0.2968 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -0.1514   -1.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -1.0146   -2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.5318   -3.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    0.8217   -4.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0109    1.6953   -3.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    1.2188   -1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -0.1092    0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.0593    1.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778   -0.9348    3.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -0.3586    3.8154 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    1.1142    3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.7916    2.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6235    1.0992    1.6106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.7616    0.5170 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0150    3.2326    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0174    1.0284   -0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.9777   -1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.4502   -1.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -0.2207   -2.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509   -1.2287   -2.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -0.5732   -2.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.0522   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760   -0.3025    1.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914   -0.9286    3.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 17 27  1  0
 27 28  1  0
 12  2  1  0
 28 14  1  0
 10  5  1  0
 26 22  1  0
M  END
>  <_Model>  (325) 
0

>  <_Energy>  (325) 
0

$$$$
CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)NCC(C)(C)CC(C)C)C1
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -6.0214    0.9686    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    0.9433   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638   -0.4130   -1.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1897   -0.8562   -2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148   -1.4943   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -2.4123   -0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.3733   -0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -2.4438    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.9796    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -1.3180    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -0.1735    0.1132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2767    0.4601   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    0.4552   -1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    1.0428   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    1.7677   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    1.9024    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554    2.5159   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    2.8976    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    0.5664    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -0.5120   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526   -1.6164    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -1.1490   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -0.6749   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 11 23  1  0
 23  7  1  0
M  END
>  <_Model>  (326) 
0

>  <_Energy>  (326) 
0

$$$$
CC[C@H](C)C(=O)N1CCC[C@@H](C(=O)NCC(C)(C)CC(C)C)C1
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -6.0214    0.9686    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980    0.9433   -0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8638   -0.4130   -1.3967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1897   -0.8562   -2.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148   -1.4943   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0424   -2.4123   -0.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -1.3733   -0.0076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070   -2.4438    0.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -1.9796    1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2527   -1.3180    0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -0.1735    0.1132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2767    0.4601   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    0.4552   -1.9678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    1.0428   -0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3648    1.7677   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    1.9024    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7554    2.5159   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491    2.8976    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    0.5664    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -0.5120   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526   -1.6164    0.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -1.1490   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9547   -0.6749   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 11 23  1  0
 23  7  1  0
M  END
>  <_Model>  (327) 
0

>  <_Energy>  (327) 
0

$$$$
COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)nc3onc(C)c23)cc1
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -6.9696    2.7216   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773    2.9329    0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7530    2.1866    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    2.4355    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957    1.7422    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158    0.7834    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    0.1326    0.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -0.8788   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3732   -1.4394   -1.3233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -1.3147   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529   -0.3723   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743   -0.8027   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    0.1476   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3448   -0.1146    0.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    0.7708    0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894    1.9311   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    2.7815   -0.0313 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2948    2.2190   -0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2141    1.3315   -0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -2.1042   -0.0562 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -2.9703   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -4.3197   -0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033   -4.9349   -0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -3.9439   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0317   -4.2731   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452   -2.6734   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653    0.5364   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5780    1.2330   -0.3375 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  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 12 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
  6 27  1  0
 27 28  2  0
 28  3  1  0
 26 10  1  0
 19 13  1  0
 26 21  2  0
M  END
>  <_Model>  (328) 
0

>  <_Energy>  (328) 
0

$$$$
C[C@H](NC(=O)NCCC(=O)N(C)C)c1ccc(C(C)(C)C)cc1
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.3245    1.9373   -2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.2218   -0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4989    0.0302   -0.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.1376   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    1.1912   -1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -1.1032   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -1.2550   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -0.7340    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -1.0311    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875   -1.6823   -0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -0.5539    1.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -0.7050    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    0.4006    2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    0.8495   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -0.0099   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -0.3518   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    0.1487    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -0.2035    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647    1.0856    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632   -0.8988    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -1.1539   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.0061    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    1.3498    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  2  0
 23 14  1  0
M  END
>  <_Model>  (329) 
0

>  <_Energy>  (329) 
0

$$$$
C[C@H](NC(=O)NCCC(=O)N(C)C)c1ccc(C(C)(C)C)cc1
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.3245    1.9373   -2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.2218   -0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4989    0.0302   -0.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.1376   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    1.1912   -1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -1.1032   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -1.2550   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -0.7340    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -1.0311    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875   -1.6823   -0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -0.5539    1.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -0.7050    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    0.4006    2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    0.8495   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -0.0099   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -0.3518   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    0.1487    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -0.2035    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647    1.0856    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632   -0.8988    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -1.1539   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.0061    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    1.3498    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  2  0
 23 14  1  0
M  END
>  <_Model>  (330) 
0

>  <_Energy>  (330) 
0

$$$$
C[C@H](NC(=O)NCCC(=O)N(C)C)c1ccc(C(C)(C)C)cc1
     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.3245    1.9373   -2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    1.2218   -0.9790 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4989    0.0302   -0.9848 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.1376   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823    1.1912   -1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -1.1032   -0.9038 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -1.2550   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614   -0.7340    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1459   -1.0311    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875   -1.6823   -0.8974 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -0.5539    1.0695 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4076   -0.7050    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5341    0.4006    2.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7539    0.8495   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -0.0099   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -0.3518   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3992    0.1487    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -0.2035    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6647    1.0856    0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7632   -0.8988    2.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5757   -1.1539   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    1.0061    1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    1.3498    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 17 22  1  0
 22 23  2  0
 23 14  1  0
M  END
>  <_Model>  (331) 
0

>  <_Energy>  (331) 
0

$$$$
CC(=O)N(/C=C/c1sc2ccccc2[n+]1C)c1ccccc1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.2844    2.6435    1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    1.8129    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364    2.1907    1.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    0.6742    0.3805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818    0.1497   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937    0.8003   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    0.1759   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336   -0.8095   -1.8269 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117   -1.0140   -1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645   -1.7308   -2.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828   -1.7398   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412   -1.0567   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -0.3449    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8503   -0.3310   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    0.2996    0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    1.0461    1.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080   -0.0743    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4199   -0.6740   -1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775   -1.4155   -1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5317   -1.5794   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282   -1.0074    0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1722   -0.2632    1.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
  4 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15  7  2  0
 22 17  1  0
 14  9  1  0
M  CHG  1  15   1
M  END
>  <_Model>  (332) 
0

>  <_Energy>  (332) 
0

$$$$
CNc1ccc(C(F)(F)F)cc1C(=O)NCCS(N)(=O)=O
     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.9462   -0.7784   -2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.1331   -1.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -0.2624   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    1.1275   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    2.0113   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    1.5140   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    2.3852   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.9946    0.7663 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    3.7051   -0.3618 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    2.3050   -1.3193 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    0.1288   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -0.7354   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -2.1461   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -3.0671   -1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -2.4047    0.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.4657    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -1.1671    2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    0.4243    2.9485 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.4297    1.6672 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    0.9603    3.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    0.3604    3.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 12  3  1  0
M  END
>  <_Model>  (333) 
0

>  <_Energy>  (333) 
0

$$$$
CNc1ccc(C(F)(F)F)cc1C(=O)NCCS(N)(=O)=O
     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -3.9462   -0.7784   -2.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8422   -1.1331   -1.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -0.2624   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    1.1275   -1.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8117    2.0113   -1.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4226    1.5140   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    2.3852   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.9946    0.7663 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    3.7051   -0.3618 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    2.3050   -1.3193 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    0.1288   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974   -0.7354   -0.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -2.1461   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -3.0671   -1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -2.4047    0.7066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886   -1.4657    1.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8405   -1.1671    2.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    0.4243    2.9485 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    1.4297    1.6672 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7716    0.9603    3.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1613    0.3604    3.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 18 21  2  0
 12  3  1  0
M  END
>  <_Model>  (334) 
0

>  <_Energy>  (334) 
0

$$$$
CCOc1ccc2nc(NC(=O)C[NH+]3CCC(c4nnc(SC)n4C)CC3)sc2c1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -8.5414   -3.8809   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029   -3.4557   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -2.0285   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361   -1.4347   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -2.0978   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -1.3815   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    0.0227   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    0.8540   -0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    2.0932   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    3.2127   -0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    3.1995   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    4.2719    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    1.8573    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    1.9476    0.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    2.6513    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    2.3117    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    1.8794    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    0.3910    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -0.2637    0.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -1.5813    0.2237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164   -1.7215    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -3.1919    0.1439 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -4.3224   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.5065    0.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849   -0.1933    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    2.6151   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    2.4120   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    2.3729   -0.5987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    0.6725   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -0.0380   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 29 30  2  0
 30  4  1  0
 29  7  1  0
 27 14  1  0
 24 18  1  0
M  CHG  1  14   1
M  END
>  <_Model>  (335) 
0

>  <_Energy>  (335) 
0

$$$$
CCOc1ccc2nc(NC(=O)C[NH+]3CCC(c4nnc(SC)n4C)CC3)sc2c1
     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -8.5414   -3.8809   -0.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029   -3.4557   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0565   -2.0285   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361   -1.4347   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -2.0978   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -1.3815   -0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4520    0.0227   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483    0.8540   -0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7371    2.0932   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    3.2127   -0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    3.1995   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    4.2719    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1162    1.8573    0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    1.9476    0.3994 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    2.6513    1.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    2.3117    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    1.8794    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    0.3910    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -0.2637    0.4145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -1.5813    0.2237 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164   -1.7215    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6048   -3.1919    0.1439 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098   -4.3224   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911   -0.5065    0.5812 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849   -0.1933    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    2.6151   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    2.4120   -0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3831    2.3729   -0.5987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    0.6725   -0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8629   -0.0380   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 17 26  1  0
 26 27  1  0
  9 28  1  0
 28 29  1  0
 29 30  2  0
 30  4  1  0
 29  7  1  0
 27 14  1  0
 24 18  1  0
M  CHG  1  14   1
M  END
>  <_Model>  (336) 
0

>  <_Energy>  (336) 
0

$$$$
C[NH+](Cc1nc2cc(Cl)ccc2[nH]1)Cc1nc(C(c2ccccc2)c2ccccc2)no1
     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.2662    0.0120   -2.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    0.4453   -1.9932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.5704   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -0.5552   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    0.1233   -1.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -0.1859   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    0.2458   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119   -0.2372    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393    0.2777    0.1082 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0113   -1.1241    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986   -1.5595    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -1.0657    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -1.2795    0.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    1.8846   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    2.0808   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    1.3852   -0.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    1.7118    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.8738    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    1.1287    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    1.7726   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    1.9386   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100    1.4654   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6045    0.8232    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    0.6551    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.5508    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -1.3347   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -2.5528   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -3.0159    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -2.2780    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -1.0545    2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    2.6631    1.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.9103    0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  2  0
 31 32  1  0
 13  4  1  0
 32 15  1  0
 12  6  1  0
 24 19  1  0
 30 25  1  0
M  CHG  1   2   1
M  END
>  <_Model>  (337) 
0

>  <_Energy>  (337) 
0

$$$$
C[NH+](Cc1nc2cc(Cl)ccc2[nH]1)Cc1nc(C(c2ccccc2)c2ccccc2)no1
     RDKit          3D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.2662    0.0120   -2.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    0.4453   -1.9932 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732   -0.5704   -0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919   -0.5552   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    0.1233   -1.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029   -0.1859   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    0.2458   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119   -0.2372    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393    0.2777    0.1082 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0113   -1.1241    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986   -1.5595    1.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228   -1.0657    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685   -1.2795    0.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    1.8846   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861    2.0808   -0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1974    1.3852   -0.6204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518    1.7118    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.8738    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1852    1.1287    0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198    1.7726   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    1.9386   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8100    1.4654   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6045    0.8232    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3074    0.6551    1.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.5508    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -1.3347   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257   -2.5528   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -3.0159    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -2.2780    1.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -1.0545    2.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702    2.6631    1.2683 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365    2.9103    0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 17 31  2  0
 31 32  1  0
 13  4  1  0
 32 15  1  0
 12  6  1  0
 24 19  1  0
 30 25  1  0
M  CHG  1   2   1
M  END
>  <_Model>  (338) 
0

>  <_Energy>  (338) 
0

$$$$
O=C(CCc1ccc2c(c1)OCO2)Nc1nc2ccc(Br)cc2s1
     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.7474    2.1060    2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    1.3870    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.1299    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.6504    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -0.6207    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -1.6459    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -1.6327   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -0.5871   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.4159    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.4294    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3719    1.3497    0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1085    0.8198   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -0.4112   -1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    2.0026    0.8728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    1.4034    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    0.1337    0.2183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -0.0167   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2400   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -1.2435   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -0.0437   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -0.0725   -2.7312 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    1.1855   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    1.1726   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319    2.4973   -0.3829 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 10  5  1  0
 24 15  1  0
 13  8  1  0
 23 17  1  0
M  END
>  <_Model>  (339) 
0

>  <_Energy>  (339) 
0

$$$$
O=C(CCc1ccc2c(c1)OCO2)Nc1nc2ccc(Br)cc2s1
     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.7474    2.1060    2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    1.3870    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.1299    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.6504    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -0.6207    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -1.6459    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -1.6327   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -0.5871   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.4159    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.4294    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3719    1.3497    0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1085    0.8198   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -0.4112   -1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    2.0026    0.8728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    1.4034    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    0.1337    0.2183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -0.0167   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2400   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -1.2435   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -0.0437   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -0.0725   -2.7312 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    1.1855   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    1.1726   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319    2.4973   -0.3829 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 10  5  1  0
 24 15  1  0
 13  8  1  0
 23 17  1  0
M  END
>  <_Model>  (340) 
0

>  <_Energy>  (340) 
0

$$$$
O=C(CCc1ccc2c(c1)OCO2)Nc1nc2ccc(Br)cc2s1
     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.7474    2.1060    2.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0914    1.3870    1.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.1299    1.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -0.6504    2.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4476   -0.6207    1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -1.6459    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050   -1.6327   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5001   -0.5871   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906    0.4159    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3792    0.4294    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3719    1.3497    0.0614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1085    0.8198   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629   -0.4112   -1.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362    2.0026    0.8728 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2178    1.4034    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    0.1337    0.2183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -0.0167   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2400   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817   -1.2435   -1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1629   -0.0437   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -0.0725   -2.7312 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5533    1.1855   -1.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3270    1.1726   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319    2.4973   -0.3829 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  2 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 10  5  1  0
 24 15  1  0
 13  8  1  0
 23 17  1  0
M  END
>  <_Model>  (341) 
0

>  <_Energy>  (341) 
0

$$$$
Cc1ncc([C@@H](C)[NH2+]Cc2ccccc2C)s1
     RDKit          3D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.2559    2.6842   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6190    1.3389   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    0.4313   -1.5373 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -0.7063   -1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -0.6514   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -1.6953    0.3286 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8530   -2.3188    1.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -1.1656    0.5681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7989   -0.8021   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837   -0.3463   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015   -1.3137   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4892   -0.9547    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786    0.3719    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    1.3424    0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801    1.0018    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4542    2.0993   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    0.8755    0.5861 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
  5 17  1  0
 17  2  1  0
 15 10  1  0
M  CHG  1   8   1
M  END
>  <_Model>  (342) 
0

>  <_Energy>  (342) 
0

$$$$
CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2ccccn2)cc1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2579    2.5979   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    2.3947   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    1.0747    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    0.8546   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.6644   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -0.3467    0.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -0.8792    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -2.1059    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -2.6946    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -2.0675    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.7459    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -3.8842    1.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.0231    0.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2553   -3.0006   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -0.7323    1.2810 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.4063    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    1.4699    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457    2.3665    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050    2.1740   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    1.0908   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    0.2097   -1.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.8457   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.2581   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23  7  1  0
 21 16  1  0
M  END
>  <_Model>  (343) 
0

>  <_Energy>  (343) 
0

$$$$
CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2ccccn2)cc1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2579    2.5979   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    2.3947   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    1.0747    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    0.8546   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.6644   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -0.3467    0.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -0.8792    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -2.1059    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -2.6946    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -2.0675    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.7459    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -3.8842    1.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.0231    0.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2553   -3.0006   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -0.7323    1.2810 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.4063    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    1.4699    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457    2.3665    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050    2.1740   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    1.0908   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    0.2097   -1.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.8457   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.2581   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23  7  1  0
 21 16  1  0
M  END
>  <_Model>  (344) 
0

>  <_Energy>  (344) 
0

$$$$
CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2ccccn2)cc1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2579    2.5979   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    2.3947   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    1.0747    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    0.8546   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.6644   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -0.3467    0.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -0.8792    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -2.1059    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -2.6946    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -2.0675    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.7459    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -3.8842    1.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.0231    0.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2553   -3.0006   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -0.7323    1.2810 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.4063    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    1.4699    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457    2.3665    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050    2.1740   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    1.0908   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    0.2097   -1.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.8457   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.2581   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23  7  1  0
 21 16  1  0
M  END
>  <_Model>  (345) 
0

>  <_Energy>  (345) 
0

$$$$
CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Sc2ccccn2)cc1
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2579    2.5979   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    2.3947   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    1.0747    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7911    0.8546   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973    1.6644   -0.6893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -0.3467    0.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -0.8792    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565   -2.1059    1.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5869   -2.6946    1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -2.0675    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -2.7459    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -3.8842    1.0392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0917   -2.0231    0.0532 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2553   -3.0006   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -0.7323    1.2810 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.4063    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228    1.4699    0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8457    2.3665    0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050    2.1740   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2316    1.0908   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    0.2097   -1.0662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3037   -0.8457   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9697   -0.2581   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  2  0
 23  7  1  0
 21 16  1  0
M  END
>  <_Model>  (346) 
0

>  <_Energy>  (346) 
0

$$$$
COc1cccc(C2=C[C@@H](C(=O)NC3CCCCCC3)N=N2)c1
     RDKit          3D

 23 25  0  0  0  0  0  0  0  0999 V2000
    6.9835   -1.7954   -1.8819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -1.9427   -1.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -0.7944   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6282    0.5044   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    1.5894   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    1.3806    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    0.0826    0.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366   -0.1668    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4495    0.6767    2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -0.0292    2.6818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0416    0.7011    2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    1.8861    2.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -0.0714    1.6080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788    0.4943    1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    1.1635   -0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163    0.2190   -1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1871    0.0398   -2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874   -0.7858   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4406   -0.3009    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -0.5858    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -1.3416    1.9790 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526   -1.3585    1.2340 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -0.9951    0.0435 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  2  0
  9 10  1  0
 10 11  1  6
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 10 21  1  0
 21 22  2  0
  7 23  2  0
 23  3  1  0
 22  8  1  0
 20 14  1  0
M  END
>  <_Model>  (347) 
0

>  <_Energy>  (347) 
0

$$$$
CC(=O)NCCCN(C)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.4729    2.5268    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.2090    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.6368   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    0.7073   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -0.6008   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -1.7359    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.6116    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -1.6215    0.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.9169    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -0.4051    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.6771    0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -0.4555    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.9514    0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9738    1.6641    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    0.8870   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    0.9961   -2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.9157   -2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    1.0498   -4.3542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    0.7230   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    0.6108   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0403    0.3678    0.4243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    0.6882    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
M  END
>  <_Model>  (348) 
0

>  <_Energy>  (348) 
0

$$$$
CC(=O)NCCCN(C)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.4729    2.5268    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.2090    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.6368   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    0.7073   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -0.6008   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -1.7359    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.6116    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -1.6215    0.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.9169    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -0.4051    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.6771    0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -0.4555    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.9514    0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9738    1.6641    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    0.8870   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    0.9961   -2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.9157   -2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    1.0498   -4.3542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    0.7230   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    0.6108   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0403    0.3678    0.4243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    0.6882    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
M  END
>  <_Model>  (349) 
0

>  <_Energy>  (349) 
0

$$$$
CC(=O)NCCCN(C)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.4729    2.5268    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.2090    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.6368   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    0.7073   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -0.6008   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -1.7359    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.6116    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -1.6215    0.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.9169    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -0.4051    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.6771    0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -0.4555    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.9514    0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9738    1.6641    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    0.8870   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    0.9961   -2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.9157   -2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    1.0498   -4.3542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    0.7230   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    0.6108   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0403    0.3678    0.4243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    0.6882    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
M  END
>  <_Model>  (350) 
0

>  <_Energy>  (350) 
0

$$$$
CC(=O)NCCCN(C)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.4729    2.5268    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.2090    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.6368   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    0.7073   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -0.6008   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -1.7359    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.6116    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -1.6215    0.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.9169    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -0.4051    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.6771    0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -0.4555    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.9514    0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9738    1.6641    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    0.8870   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    0.9961   -2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.9157   -2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    1.0498   -4.3542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    0.7230   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    0.6108   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0403    0.3678    0.4243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    0.6882    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
M  END
>  <_Model>  (351) 
0

>  <_Energy>  (351) 
0

$$$$
CC(=O)NCCCN(C)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.4729    2.5268    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.2090    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.6368   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    0.7073   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -0.6008   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -1.7359    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.6116    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -1.6215    0.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.9169    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -0.4051    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.6771    0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -0.4555    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.9514    0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9738    1.6641    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    0.8870   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    0.9961   -2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.9157   -2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    1.0498   -4.3542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    0.7230   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    0.6108   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0403    0.3678    0.4243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    0.6882    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
M  END
>  <_Model>  (352) 
0

>  <_Energy>  (352) 
0

$$$$
CC(=O)NCCCN(C)C(=O)C[C@H](O)c1cc(Cl)cc(Cl)c1
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.4729    2.5268    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131    1.2090    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    0.6368   -0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    0.7073   -0.2525 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079   -0.6008   -0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -1.7359    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.6116    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -1.6215    0.9529 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -2.9169    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -0.4051    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052    0.6771    0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -0.4555    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8423    0.9514    0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9738    1.6641    1.2742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2023    0.8870   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3063    0.9961   -2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.9157   -2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561    1.0498   -4.3542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7117    0.7230   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154    0.6108   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0403    0.3678    0.4243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    0.6882    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 15  1  0
M  END
>  <_Model>  (353) 
0

>  <_Energy>  (353) 
0

$$$$
[NH3+][C@H](Cc1ccc(Br)s1)[C@H]1CN2CCC[C@@H]2CO1
     RDKit          3D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.8758    0.0426    1.0413 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -0.3116   -0.4102 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3237    0.3805   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5744   -0.1580   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638   -1.2143   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4794   -1.4304    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936   -0.5255    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302   -0.4956    2.5321 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    0.5686    1.1130 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2166    0.1418   -1.1670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4383   -0.7213   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   -0.3324    0.6076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0783   -1.0857    1.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2592   -0.2810    0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154    1.1543    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    1.1118    0.5913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7688    1.8953   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949    1.5512   -0.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  1  1
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  1  6
 16 17  1  0
 17 18  1  0
  9  4  1  0
 18 10  1  0
 16 12  1  0
M  CHG  1   1   1
M  END
>  <_Model>  (354) 
0

>  <_Energy>  (354) 
0

$$$$
COCCc1noc(-c2ccc(N[C@@H]3CCCc4ccccc43)nc2)n1
     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.8851   -2.0970   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663   -1.3603   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767   -0.8127   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858   -0.0296    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    0.5837    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    1.7556   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    1.9488   -0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.8658    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    0.8364    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -0.2294    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -0.2378    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    0.8171    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    0.8858    0.8034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -0.2443    0.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0248   -0.3231   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -1.2869   -1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4541   -0.7756   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982   -0.3848   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242   -0.2595    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3030    0.1131    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.3682    2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400    0.2586    2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -0.0979    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    1.8615    0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    1.8506   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -0.0069    0.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  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
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 12 24  1  0
 24 25  2  0
  8 26  2  0
 26  5  1  0
 25  9  1  0
 23 14  1  0
 23 18  1  0
M  END
>  <_Model>  (355) 
0

>  <_Energy>  (355) 
0

$$$$
COCCc1noc(-c2ccc(N[C@@H]3CCCc4ccccc43)nc2)n1
     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.8851   -2.0970   -1.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663   -1.3603   -0.3687 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767   -0.8127   -0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5858   -0.0296    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    0.5837    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1102    1.7556   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    1.9488   -0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    0.8658    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    0.8364    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -0.2294    1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -0.2378    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    0.8171    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071    0.8858    0.8034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -0.2443    0.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0248   -0.3231   -1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -1.2869   -1.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4541   -0.7756   -1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6982   -0.3848   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0242   -0.2595    0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3030    0.1131    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.3682    2.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400    0.2586    2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -0.0979    0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4352    1.8615    0.0975 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    1.8506   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -0.0069    0.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  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
 14 13  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 12 24  1  0
 24 25  2  0
  8 26  2  0
 26  5  1  0
 25  9  1  0
 23 14  1  0
 23 18  1  0
M  END
>  <_Model>  (356) 
0

>  <_Energy>  (356) 
0

$$$$
CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)CC2CCCCC2)c1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.3759   -0.2223    2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -0.0560    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    1.3142    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048   -1.1599    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.2358   -0.0987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715   -1.4703   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023   -0.0465   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    1.1467   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    1.0111   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    1.2944   -2.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    1.1580   -3.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    0.7463   -3.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.4704   -2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.0642   -2.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -0.1767   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -0.0472    0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -0.6551   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -0.7700   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648   -1.6041   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -1.7060    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -0.3298    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.5125    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    0.6171    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    0.6000   -1.1618 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
  2  5  1  0
  5  6  2  0
  5  7  2  0
  5  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
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  2  0
 24  9  1  0
 23 18  1  0
M  END
>  <_Model>  (357) 
0

>  <_Energy>  (357) 
0

$$$$
CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)CC2CCCCC2)c1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.3759   -0.2223    2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -0.0560    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    1.3142    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048   -1.1599    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.2358   -0.0987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715   -1.4703   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023   -0.0465   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    1.1467   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    1.0111   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    1.2944   -2.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    1.1580   -3.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    0.7463   -3.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.4704   -2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.0642   -2.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -0.1767   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -0.0472    0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -0.6551   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -0.7700   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648   -1.6041   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -1.7060    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -0.3298    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.5125    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    0.6171    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    0.6000   -1.1618 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
  2  5  1  0
  5  6  2  0
  5  7  2  0
  5  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
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  2  0
 24  9  1  0
 23 18  1  0
M  END
>  <_Model>  (358) 
0

>  <_Energy>  (358) 
0

$$$$
CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)CC2CCCCC2)c1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.3759   -0.2223    2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -0.0560    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    1.3142    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048   -1.1599    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.2358   -0.0987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715   -1.4703   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023   -0.0465   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    1.1467   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    1.0111   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    1.2944   -2.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    1.1580   -3.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    0.7463   -3.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.4704   -2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.0642   -2.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -0.1767   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -0.0472    0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -0.6551   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -0.7700   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648   -1.6041   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -1.7060    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -0.3298    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.5125    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    0.6171    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    0.6000   -1.1618 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
  2  5  1  0
  5  6  2  0
  5  7  2  0
  5  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
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  2  0
 24  9  1  0
 23 18  1  0
M  END
>  <_Model>  (359) 
0

>  <_Energy>  (359) 
0

$$$$
CC(C)(C)S(=O)(=O)Cc1cccc(NC(=O)CC2CCCCC2)c1
     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -4.3759   -0.2223    2.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3344   -0.0560    1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0209    1.3142    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4048   -1.1599    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -0.2358   -0.0987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715   -1.4703   -0.0205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023   -0.0465   -1.1659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848    1.1467   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710    1.0111   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268    1.2944   -2.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9717    1.1580   -3.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    0.7463   -3.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703    0.4704   -2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    0.0642   -2.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -0.1767   -0.9778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879   -0.0472    0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -0.6551   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2180   -0.7700   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648   -1.6041   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -1.7060    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8163   -0.3298    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907    0.5125    1.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6347    0.6171    0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    0.6000   -1.1618 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
  2  5  1  0
  5  6  2  0
  5  7  2  0
  5  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
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 13 24  2  0
 24  9  1  0
 23 18  1  0
M  END
>  <_Model>  (360) 
0

>  <_Energy>  (360) 
0

$$$$
O=C(N[C@H]1CCSc2ccccc21)[C@H]1CCN(c2cccc(Br)c2)C1=O
     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.2717   -2.6582   -0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.7691    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -0.8846    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -0.8407   -0.7895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4158   -2.0169   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -1.9065    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824   -0.5222    0.3212 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    0.7472   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393    2.0463   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    3.1164   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    2.9007   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    1.6146   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    0.5194   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.5661    1.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7517   -2.5805    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -1.9302    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.5138    0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    0.4534    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    1.8170    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    2.7621    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5166    2.3598   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    1.0117   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356    0.4511   -1.7308 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.0652   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -0.2519    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    0.8209    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14  2  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 17 25  1  0
 25 26  2  0
 13  4  1  0
 25 14  1  0
 13  8  1  0
 24 18  1  0
M  END
>  <_Model>  (361) 
0

>  <_Energy>  (361) 
0

$$$$
O=C(N[C@H]1CCSc2ccccc21)[C@H]1CCN(c2cccc(Br)c2)C1=O
     RDKit          3D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -0.2717   -2.6582   -0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3822   -1.7691    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382   -0.8846    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4369   -0.8407   -0.7895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4158   -2.0169   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3269   -1.9065    0.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824   -0.5222    0.3212 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    0.7472   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393    2.0463   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1878    3.1164   -0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8917    2.9007   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3546    1.6146   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043    0.5194   -0.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.5661    1.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7517   -2.5805    1.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7979   -1.9302    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272   -0.5138    0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    0.4534    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    1.8170    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3810    2.7621    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5166    2.3598   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6931    1.0117   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2356    0.4511   -1.7308 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.0652   -0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -0.2519    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    0.8209    1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  1
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 14  2  1  6
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 17 25  1  0
 25 26  2  0
 13  4  1  0
 25 14  1  0
 13  8  1  0
 24 18  1  0
M  END
>  <_Model>  (362) 
0

>  <_Energy>  (362) 
0

$$$$
Cc1nc(S[C@@H](C)C(=O)NC2CC2)nc(C)c1C
     RDKit          3D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -4.5848   -0.0985    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1107   -0.1251    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3480    0.6137    1.3858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285    0.6078    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    1.5530    2.2936 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    2.3468    1.1002 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3472    3.7857    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    1.5681    1.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    2.0330    1.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    0.3145    0.4654 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.5874    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -1.0248   -1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -2.0014   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4094   -0.0858    0.2091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -0.8215   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -1.5999   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -0.8598   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4273   -1.7027   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 17  2  1  0
 13 11  1  0
M  END
>  <_Model>  (363) 
0

>  <_Energy>  (363) 
0

$$$$
Cn1ccc(NC(=O)CN2CCO[C@@H](Cc3cccc4ccccc34)C2)n1
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2136   -0.3460   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -0.0999   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    0.3937   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    0.4471    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.0351    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.1925    0.4840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    0.1495    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.6334    2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -0.1971    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.0875    0.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.3245    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    2.0925    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.4078    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    0.0679    1.6480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8016   -0.6099    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -1.0529    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -2.3977    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -2.8867   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -2.0415   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -0.6984   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.1317   -2.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    1.4693   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    1.9927   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    1.1784    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.1820   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.7247    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -0.3684   -1.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
  5 27  2  0
 27  2  1  0
 26 10  1  0
 25 16  1  0
 25 20  1  0
M  END
>  <_Model>  (364) 
0

>  <_Energy>  (364) 
0

$$$$
Cn1ccc(NC(=O)CN2CCO[C@@H](Cc3cccc4ccccc34)C2)n1
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2136   -0.3460   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -0.0999   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    0.3937   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    0.4471    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.0351    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.1925    0.4840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    0.1495    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.6334    2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -0.1971    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.0875    0.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.3245    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    2.0925    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.4078    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    0.0679    1.6480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8016   -0.6099    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -1.0529    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -2.3977    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -2.8867   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -2.0415   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -0.6984   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.1317   -2.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    1.4693   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    1.9927   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    1.1784    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.1820   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.7247    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -0.3684   -1.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
  5 27  2  0
 27  2  1  0
 26 10  1  0
 25 16  1  0
 25 20  1  0
M  END
>  <_Model>  (365) 
0

>  <_Energy>  (365) 
0

$$$$
Cn1ccc(NC(=O)CN2CCO[C@@H](Cc3cccc4ccccc34)C2)n1
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2136   -0.3460   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -0.0999   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    0.3937   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    0.4471    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.0351    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.1925    0.4840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    0.1495    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.6334    2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -0.1971    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.0875    0.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.3245    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    2.0925    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.4078    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    0.0679    1.6480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8016   -0.6099    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -1.0529    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -2.3977    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -2.8867   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -2.0415   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -0.6984   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.1317   -2.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    1.4693   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    1.9927   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    1.1784    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.1820   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.7247    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -0.3684   -1.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
  5 27  2  0
 27  2  1  0
 26 10  1  0
 25 16  1  0
 25 20  1  0
M  END
>  <_Model>  (366) 
0

>  <_Energy>  (366) 
0

$$$$
Cn1ccc(NC(=O)CN2CCO[C@@H](Cc3cccc4ccccc34)C2)n1
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2136   -0.3460   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -0.0999   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    0.3937   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    0.4471    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.0351    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.1925    0.4840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    0.1495    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.6334    2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -0.1971    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.0875    0.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.3245    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    2.0925    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.4078    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    0.0679    1.6480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8016   -0.6099    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -1.0529    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -2.3977    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -2.8867   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -2.0415   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -0.6984   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.1317   -2.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    1.4693   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    1.9927   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    1.1784    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.1820   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.7247    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -0.3684   -1.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
  5 27  2  0
 27  2  1  0
 26 10  1  0
 25 16  1  0
 25 20  1  0
M  END
>  <_Model>  (367) 
0

>  <_Energy>  (367) 
0

$$$$
Cn1ccc(NC(=O)CN2CCO[C@@H](Cc3cccc4ccccc34)C2)n1
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2136   -0.3460   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -0.0999   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    0.3937   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    0.4471    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.0351    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.1925    0.4840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    0.1495    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.6334    2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -0.1971    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.0875    0.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.3245    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    2.0925    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.4078    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    0.0679    1.6480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8016   -0.6099    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -1.0529    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -2.3977    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -2.8867   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -2.0415   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -0.6984   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.1317   -2.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    1.4693   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    1.9927   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    1.1784    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.1820   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.7247    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -0.3684   -1.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
  5 27  2  0
 27  2  1  0
 26 10  1  0
 25 16  1  0
 25 20  1  0
M  END
>  <_Model>  (368) 
0

>  <_Energy>  (368) 
0

$$$$
Cn1ccc(NC(=O)CN2CCO[C@@H](Cc3cccc4ccccc34)C2)n1
     RDKit          3D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2136   -0.3460   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5375   -0.0999   -1.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    0.3937   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    0.4471    0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213   -0.0351    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.1925    0.4840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578    0.1495    1.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.6334    2.6482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -0.1971    1.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9127   -0.0875    0.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    1.3245    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    2.0925    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5809    1.4078    1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224    0.0679    1.6480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8016   -0.6099    1.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -1.0529    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262   -2.3977    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252   -2.8867   -1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983   -2.0415   -1.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -0.6984   -1.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6777    0.1317   -2.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8871    1.4693   -1.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    1.9927   -0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    1.1784    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2802   -0.1820   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.7247    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -0.3684   -1.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 14 26  1  0
  5 27  2  0
 27  2  1  0
 26 10  1  0
 25 16  1  0
 25 20  1  0
M  END
>  <_Model>  (369) 
0

>  <_Energy>  (369) 
0

$$$$
Cc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.6683   -1.2010    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -1.0922    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -0.6195   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.4908   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -0.8182    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -0.7074   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -1.3919    0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    0.2285   -1.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    0.4447   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    1.1669    0.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2050    2.6339    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    3.6424   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    4.8970   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    4.8096    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    3.2231    1.3291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    1.0383   -0.0780 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    1.3613   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    1.7096    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -0.6995    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -1.2794    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -2.6406    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -3.4047    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -5.0820    0.8137 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -2.8192   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694   -1.4589   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -1.2908    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -1.4174    1.4691 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
 10  9  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 15 11  1  0
 25 19  1  0
M  END
>  <_Model>  (370) 
0

>  <_Energy>  (370) 
0

$$$$
Cc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.6683   -1.2010    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -1.0922    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -0.6195   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.4908   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -0.8182    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -0.7074   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -1.3919    0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    0.2285   -1.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    0.4447   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    1.1669    0.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2050    2.6339    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    3.6424   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    4.8970   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    4.8096    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    3.2231    1.3291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    1.0383   -0.0780 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    1.3613   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    1.7096    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -0.6995    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -1.2794    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -2.6406    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -3.4047    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -5.0820    0.8137 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -2.8192   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694   -1.4589   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -1.2908    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -1.4174    1.4691 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
 10  9  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 15 11  1  0
 25 19  1  0
M  END
>  <_Model>  (371) 
0

>  <_Energy>  (371) 
0

$$$$
Cc1ccc(C(=O)NC[C@@H](c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.6683   -1.2010    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1881   -1.0922    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6875   -0.6195   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.4908   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4190   -0.8182    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -0.7074   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1817   -1.3919    0.5583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    0.2285   -1.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9445    0.4447   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    1.1669    0.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2050    2.6339    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    3.6424   -0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    4.8970   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404    4.8096    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    3.2231    1.3291 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    1.0383   -0.0780 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    1.3613   -1.4287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    1.7096    1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -0.6995    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -1.2794    1.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -2.6406    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1962   -3.4047    0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914   -5.0820    0.8137 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -2.8192   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2694   -1.4589   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -1.2908    1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2926   -1.4174    1.4691 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
 10  9  1  6
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
  5 26  1  0
 26 27  2  0
 27  2  1  0
 15 11  1  0
 25 19  1  0
M  END
>  <_Model>  (372) 
0

>  <_Energy>  (372) 
0

$$$$
Cc1nn(Cc2noc(C(=O)NC[C@H](O)c3ccccc3)n2)c(C)c1Br
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5196    0.3216    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.5537    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.1895   -0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.2953   -1.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.2791   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.2436   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.2156   -3.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    1.4923   -3.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.6513   -2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    0.8224   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    1.5481   -2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.1815   -0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.6779    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.1022    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5436    0.9243    1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.8396    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -1.2701    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -2.1661    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.6455    2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -2.2296    3.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.3351    2.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.1877   -2.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    1.3183   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    2.0121   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.4929    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    2.7252    1.2018 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
  4 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25  2  1  0
 22  6  1  0
 21 16  1  0
M  END
>  <_Model>  (373) 
0

>  <_Energy>  (373) 
0

$$$$
Cc1nn(Cc2noc(C(=O)NC[C@H](O)c3ccccc3)n2)c(C)c1Br
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5196    0.3216    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.5537    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.1895   -0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.2953   -1.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.2791   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.2436   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.2156   -3.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    1.4923   -3.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.6513   -2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    0.8224   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    1.5481   -2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.1815   -0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.6779    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.1022    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5436    0.9243    1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.8396    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -1.2701    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -2.1661    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.6455    2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -2.2296    3.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.3351    2.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.1877   -2.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    1.3183   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    2.0121   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.4929    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    2.7252    1.2018 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
  4 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25  2  1  0
 22  6  1  0
 21 16  1  0
M  END
>  <_Model>  (374) 
0

>  <_Energy>  (374) 
0

$$$$
Cc1nn(Cc2noc(C(=O)NC[C@H](O)c3ccccc3)n2)c(C)c1Br
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5196    0.3216    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.5537    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.1895   -0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.2953   -1.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.2791   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.2436   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.2156   -3.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    1.4923   -3.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.6513   -2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    0.8224   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    1.5481   -2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.1815   -0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.6779    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.1022    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5436    0.9243    1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.8396    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -1.2701    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -2.1661    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.6455    2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -2.2296    3.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.3351    2.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.1877   -2.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    1.3183   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    2.0121   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.4929    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    2.7252    1.2018 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
  4 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25  2  1  0
 22  6  1  0
 21 16  1  0
M  END
>  <_Model>  (375) 
0

>  <_Energy>  (375) 
0

$$$$
Cc1nn(Cc2noc(C(=O)NC[C@H](O)c3ccccc3)n2)c(C)c1Br
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5196    0.3216    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.5537    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.1895   -0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.2953   -1.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.2791   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.2436   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.2156   -3.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    1.4923   -3.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.6513   -2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    0.8224   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    1.5481   -2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.1815   -0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.6779    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.1022    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5436    0.9243    1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.8396    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -1.2701    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -2.1661    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.6455    2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -2.2296    3.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.3351    2.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.1877   -2.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    1.3183   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    2.0121   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.4929    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    2.7252    1.2018 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
  4 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25  2  1  0
 22  6  1  0
 21 16  1  0
M  END
>  <_Model>  (376) 
0

>  <_Energy>  (376) 
0

$$$$
Cc1nn(Cc2noc(C(=O)NC[C@H](O)c3ccccc3)n2)c(C)c1Br
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5196    0.3216    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.5537    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.1895   -0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.2953   -1.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.2791   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.2436   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.2156   -3.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    1.4923   -3.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.6513   -2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    0.8224   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    1.5481   -2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.1815   -0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.6779    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.1022    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5436    0.9243    1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.8396    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -1.2701    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -2.1661    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.6455    2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -2.2296    3.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.3351    2.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.1877   -2.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    1.3183   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    2.0121   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.4929    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    2.7252    1.2018 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
  4 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25  2  1  0
 22  6  1  0
 21 16  1  0
M  END
>  <_Model>  (377) 
0

>  <_Energy>  (377) 
0

$$$$
Cc1nn(Cc2noc(C(=O)NC[C@H](O)c3ccccc3)n2)c(C)c1Br
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5196    0.3216    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.5537    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.1895   -0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.2953   -1.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.2791   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.2436   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.2156   -3.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    1.4923   -3.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.6513   -2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    0.8224   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    1.5481   -2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.1815   -0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.6779    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.1022    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5436    0.9243    1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.8396    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -1.2701    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -2.1661    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.6455    2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -2.2296    3.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.3351    2.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.1877   -2.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    1.3183   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    2.0121   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.4929    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    2.7252    1.2018 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
  4 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25  2  1  0
 22  6  1  0
 21 16  1  0
M  END
>  <_Model>  (378) 
0

>  <_Energy>  (378) 
0

$$$$
Cc1nn(Cc2noc(C(=O)NC[C@H](O)c3ccccc3)n2)c(C)c1Br
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.5196    0.3216    2.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    0.5537    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2280   -0.1895   -0.1053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.2953   -1.2765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2336   -0.2791   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.2436   -2.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.2156   -3.7028 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7389    1.4923   -3.4866 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510    0.6513   -2.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    0.8224   -1.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    1.5481   -2.3727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    0.1815   -0.7036 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.6779    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8457    0.1022    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5436    0.9243    1.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989   -0.8396    1.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2722   -1.2701    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -2.1661    1.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8492   -2.6455    2.9068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -2.2296    3.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1812   -1.3351    2.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126   -0.1877   -2.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    1.3183   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2903    2.0121   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.4929    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    2.7252    1.2018 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  9 22  2  0
  4 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 25  2  1  0
 22  6  1  0
 21 16  1  0
M  END
>  <_Model>  (379) 
0

>  <_Energy>  (379) 
0

$$$$
Cc1cc(C(=O)CSc2nnc(C(C)(C)C)n2N)ccc1Br
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.6991    1.6339   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.8061   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    0.2887    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -0.4870   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -1.0455    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -1.9955    0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -0.4126    2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -0.7670    3.1496 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    0.0470    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    1.3405    1.9165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    1.5513    0.9539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    0.3786    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.1630   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -0.5931   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -0.5986    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    1.5331   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945   -0.6097    1.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -2.0301    1.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -0.7602   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.2512   -2.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    0.5284   -2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    1.1823   -3.6085 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  1  0
 13 16  1  0
 12 17  1  0
 17 18  1  0
  4 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 17  9  1  0
M  END
>  <_Model>  (380) 
0

>  <_Energy>  (380) 
0

$$$$
Cc1cc(C(=O)CSc2nnc(C(C)(C)C)n2N)ccc1Br
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
    5.6991    1.6339   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5096    0.8061   -0.8423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    0.2887    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436   -0.4870   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -1.0455    0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -1.9955    0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6269   -0.4126    2.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -0.7670    3.1496 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    0.0470    2.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021    1.3405    1.9165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    1.5513    0.9539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5399    0.3786    0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923    0.1630   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032   -0.5931   -1.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -0.5986    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0973    1.5331   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945   -0.6097    1.2736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099   -2.0301    1.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -0.7602   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050   -0.2512   -2.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2143    0.5284   -2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    1.1823   -3.6085 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  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  1  0
 13 16  1  0
 12 17  1  0
 17 18  1  0
  4 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  2  1  0
 17  9  1  0
M  END
>  <_Model>  (381) 
0

>  <_Energy>  (381) 
0

$$$$
Cc1nc2c(s1)[C@H](N(C)C(=O)NCCCCn1cc[nH+]c1C)CCC2
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.1109    4.3647   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    3.3249   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    3.1874   -2.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    2.0997   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    1.3908   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    2.1713   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    0.1491    0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8524   -0.8945   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -1.3615   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -1.6488    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.3810    1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -2.6360    0.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -3.5034    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -2.7938    2.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.1973    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -0.7769    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.1795    1.9212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.8140    2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    1.3774    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.0998    0.7958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.5063    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    0.2169   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -0.3949   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    0.7291   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.7075   -1.4021 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
  5  7  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
  6  2  1  0
 21 17  1  0
 25  4  1  0
M  CHG  1  20   1
M  END
>  <_Model>  (382) 
0

>  <_Energy>  (382) 
0

$$$$
Cc1nc2c(s1)[C@H](N(C)C(=O)NCCCCn1cc[nH+]c1C)CCC2
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.1109    4.3647   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    3.3249   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    3.1874   -2.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    2.0997   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    1.3908   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    2.1713   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    0.1491    0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8524   -0.8945   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -1.3615   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -1.6488    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.3810    1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -2.6360    0.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -3.5034    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -2.7938    2.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.1973    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -0.7769    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.1795    1.9212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.8140    2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    1.3774    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.0998    0.7958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.5063    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    0.2169   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -0.3949   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    0.7291   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.7075   -1.4021 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
  5  7  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
  6  2  1  0
 21 17  1  0
 25  4  1  0
M  CHG  1  20   1
M  END
>  <_Model>  (383) 
0

>  <_Energy>  (383) 
0

$$$$
Cc1nc2c(s1)[C@H](N(C)C(=O)NCCCCn1cc[nH+]c1C)CCC2
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.1109    4.3647   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    3.3249   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    3.1874   -2.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    2.0997   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    1.3908   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    2.1713   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    0.1491    0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8524   -0.8945   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -1.3615   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -1.6488    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.3810    1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -2.6360    0.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -3.5034    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -2.7938    2.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.1973    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -0.7769    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.1795    1.9212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.8140    2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    1.3774    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.0998    0.7958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.5063    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    0.2169   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -0.3949   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    0.7291   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.7075   -1.4021 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
  5  7  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
  6  2  1  0
 21 17  1  0
 25  4  1  0
M  CHG  1  20   1
M  END
>  <_Model>  (384) 
0

>  <_Energy>  (384) 
0

$$$$
Cc1nc2c(s1)[C@H](N(C)C(=O)NCCCCn1cc[nH+]c1C)CCC2
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.1109    4.3647   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    3.3249   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    3.1874   -2.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    2.0997   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    1.3908   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    2.1713   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    0.1491    0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8524   -0.8945   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -1.3615   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -1.6488    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.3810    1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -2.6360    0.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -3.5034    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -2.7938    2.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.1973    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -0.7769    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.1795    1.9212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.8140    2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    1.3774    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.0998    0.7958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.5063    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    0.2169   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -0.3949   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    0.7291   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.7075   -1.4021 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
  5  7  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
  6  2  1  0
 21 17  1  0
 25  4  1  0
M  CHG  1  20   1
M  END
>  <_Model>  (385) 
0

>  <_Energy>  (385) 
0

$$$$
Cc1nc2c(s1)[C@H](N(C)C(=O)NCCCCn1cc[nH+]c1C)CCC2
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.1109    4.3647   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    3.3249   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    3.1874   -2.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    2.0997   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    1.3908   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    2.1713   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    0.1491    0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8524   -0.8945   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -1.3615   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -1.6488    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.3810    1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -2.6360    0.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -3.5034    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -2.7938    2.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.1973    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -0.7769    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.1795    1.9212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.8140    2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    1.3774    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.0998    0.7958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.5063    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    0.2169   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -0.3949   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    0.7291   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.7075   -1.4021 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
  5  7  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
  6  2  1  0
 21 17  1  0
 25  4  1  0
M  CHG  1  20   1
M  END
>  <_Model>  (386) 
0

>  <_Energy>  (386) 
0

$$$$
Cc1nc2c(s1)[C@H](N(C)C(=O)NCCCCn1cc[nH+]c1C)CCC2
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -0.1109    4.3647   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    3.3249   -2.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209    3.1874   -2.1902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    2.0997   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6355    1.3908   -0.8233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    2.1713   -1.0576 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    0.1491    0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8524   -0.8945   -0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207   -1.3615   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117   -1.6488    0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175   -1.3810    1.9633 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -2.6360    0.4962 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -3.5034    1.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0029   -2.7938    2.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -2.1973    1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5694   -0.7769    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107    0.1795    1.9212 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.8140    2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6619    1.3774    2.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    1.0998    0.7958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319    0.5063    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158    0.2169   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -0.3949   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454    0.7291   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0767    1.7075   -1.4021 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
  5  7  1  0
  7  8  1  6
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  7 23  1  0
 23 24  1  0
 24 25  1  0
  6  2  1  0
 21 17  1  0
 25  4  1  0
M  CHG  1  20   1
M  END
>  <_Model>  (387) 
0

>  <_Energy>  (387) 
0

$$$$
Cc1nnc2n1C[C@H](C(=O)Nc1ccc(Cl)cc1NC(=O)c1ccco1)CC2
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.3405    0.0214    2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    0.6812    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    1.7405    1.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    2.0017   -0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.1105   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    0.2525    0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -0.9967    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -1.6336   -1.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2549   -2.4303   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -3.6553   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -1.6480   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -2.0056    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -3.2938    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -3.5328    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -2.4832    1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -2.7867    2.6721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0588   -1.1955    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -0.9567    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.3059   -0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.5364    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.6981    1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    2.6319   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    3.9951   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.5860   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    3.5514   -2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    2.3612   -1.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -0.6379   -2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    0.8423   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  1  0
 27 28  1  0
  6  2  1  0
 18 12  1  0
 26 22  1  0
 28  5  1  0
M  END
>  <_Model>  (388) 
0

>  <_Energy>  (388) 
0

$$$$
Cc1nnc2n1C[C@H](C(=O)Nc1ccc(Cl)cc1NC(=O)c1ccco1)CC2
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.3405    0.0214    2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    0.6812    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    1.7405    1.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    2.0017   -0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.1105   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    0.2525    0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -0.9967    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -1.6336   -1.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2549   -2.4303   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -3.6553   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -1.6480   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -2.0056    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -3.2938    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -3.5328    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -2.4832    1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -2.7867    2.6721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0588   -1.1955    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -0.9567    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.3059   -0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.5364    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.6981    1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    2.6319   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    3.9951   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.5860   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    3.5514   -2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    2.3612   -1.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -0.6379   -2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    0.8423   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  1  0
 27 28  1  0
  6  2  1  0
 18 12  1  0
 26 22  1  0
 28  5  1  0
M  END
>  <_Model>  (389) 
0

>  <_Energy>  (389) 
0

$$$$
Cc1nnc2n1C[C@H](C(=O)Nc1ccc(Cl)cc1NC(=O)c1ccco1)CC2
     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -1.3405    0.0214    2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    0.6812    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7815    1.7405    1.1324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1346    2.0017   -0.1735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    1.1105   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    0.2525    0.5154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -0.9967    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519   -1.6336   -1.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2549   -2.4303   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -3.6553   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1339   -1.6480   -0.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -2.0056    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323   -3.2938    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -3.5328    1.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -2.4832    1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456   -2.7867    2.6721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0588   -1.1955    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712   -0.9567    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.3059   -0.2770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684    1.5364    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    1.6981    1.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    2.6319   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    3.9951   -0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.5860   -1.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5796    3.5514   -2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247    2.3612   -1.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628   -0.6379   -2.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488    0.8423   -1.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  1
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
  8 27  1  0
 27 28  1  0
  6  2  1  0
 18 12  1  0
 26 22  1  0
 28  5  1  0
M  END
>  <_Model>  (390) 
0

>  <_Energy>  (390) 
0

$$$$
CCc1nc(CN2CC[NH+](C[C@H]3CCC[C@H](C)C3)CC2)no1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.3086   -1.7616   -1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516   -0.8146   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659    0.0324   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -0.1679    0.6541 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    0.9637    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    1.2195    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.4632    0.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    0.9531   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.1688   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.2269   -0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -0.5054   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.2686   -0.3198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4433    1.2177   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    1.4304    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999    0.6150   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587   -0.8772   -0.4009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6853   -1.5723    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -1.0793   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -0.2770    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    0.5151    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932    1.8214   -0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756    1.2026   -0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 10 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22  3  1  0
 20  7  1  0
 18 12  1  0
M  CHG  1  10   1
M  END
>  <_Model>  (391) 
0

>  <_Energy>  (391) 
0

$$$$
CCc1nc(CN2CC[NH+](C[C@H]3CCC[C@H](C)C3)CC2)no1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.3086   -1.7616   -1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516   -0.8146   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659    0.0324   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -0.1679    0.6541 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    0.9637    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    1.2195    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.4632    0.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    0.9531   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.1688   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.2269   -0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -0.5054   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.2686   -0.3198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4433    1.2177   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    1.4304    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999    0.6150   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587   -0.8772   -0.4009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6853   -1.5723    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -1.0793   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -0.2770    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    0.5151    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932    1.8214   -0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756    1.2026   -0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 10 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22  3  1  0
 20  7  1  0
 18 12  1  0
M  CHG  1  10   1
M  END
>  <_Model>  (392) 
0

>  <_Energy>  (392) 
0

$$$$
CCc1nc(CN2CC[NH+](C[C@H]3CCC[C@H](C)C3)CC2)no1
     RDKit          3D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.3086   -1.7616   -1.5883 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516   -0.8146   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3659    0.0324   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -0.1679    0.6541 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    0.9637    0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    1.2195    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    0.4632    0.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    0.9531   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595    0.1688   -1.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5602    0.2269   -0.4431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -0.5054   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.2686   -0.3198 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4433    1.2177   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152    1.4304    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999    0.6150   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587   -0.8772   -0.4009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6853   -1.5723    0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1671   -1.0793   -1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1855   -0.2770    0.9452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183    0.5151    1.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932    1.8214   -0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756    1.2026   -0.8602 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 10 19  1  0
 19 20  1  0
  5 21  2  0
 21 22  1  0
 22  3  1  0
 20  7  1  0
 18 12  1  0
M  CHG  1  10   1
M  END
>  <_Model>  (393) 
0

>  <_Energy>  (393) 
0

$$$$
O=S(=O)(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)NC2CCCCC2)c1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.8000    3.0038    0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    1.8618    1.2574 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    1.9086    2.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.5711    1.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    0.3664    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    0.9120    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6612    0.6065   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594   -0.8851   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -1.4386   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.1333    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    1.3038   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    1.9724   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.5134   -2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    0.3923   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -0.0300   -3.2825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.2682   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -1.7219   -0.3555 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -2.4782    0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -2.3566   -1.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -1.0863    0.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.5477   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.6623    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    1.2174    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070    0.1392   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -1.0756   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153   -1.6295   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    0.1918    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 27  2  0
 10  5  1  0
 27 11  1  0
 26 21  1  0
M  END
>  <_Model>  (394) 
0

>  <_Energy>  (394) 
0

$$$$
O=S(=O)(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)NC2CCCCC2)c1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.8000    3.0038    0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    1.8618    1.2574 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    1.9086    2.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.5711    1.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    0.3664    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    0.9120    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6612    0.6065   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594   -0.8851   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -1.4386   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.1333    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    1.3038   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    1.9724   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.5134   -2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    0.3923   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -0.0300   -3.2825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.2682   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -1.7219   -0.3555 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -2.4782    0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -2.3566   -1.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -1.0863    0.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.5477   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.6623    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    1.2174    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070    0.1392   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -1.0756   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153   -1.6295   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    0.1918    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 27  2  0
 10  5  1  0
 27 11  1  0
 26 21  1  0
M  END
>  <_Model>  (395) 
0

>  <_Energy>  (395) 
0

$$$$
O=S(=O)(NC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)NC2CCCCC2)c1
     RDKit          3D

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.8000    3.0038    0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    1.8618    1.2574 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    1.9086    2.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    0.5711    1.3815 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1777    0.3664    0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997    0.9120    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6612    0.6065   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7594   -0.8851   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413   -1.4386   -0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2806   -1.1333    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    1.3038   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    1.9724   -1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066    1.5134   -2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8108    0.3923   -1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -0.0300   -3.2825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.2682   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -1.7219   -0.3555 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -2.4782    0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976   -2.3566   -1.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488   -1.0863    0.5303 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352   -0.5477   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323    0.6623    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    1.2174    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070    0.1392   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158   -1.0756   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2153   -1.6295   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479    0.1918    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  2 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 16 27  2  0
 10  5  1  0
 27 11  1  0
 26 21  1  0
M  END
>  <_Model>  (396) 
0

>  <_Energy>  (396) 
0

$$$$
COC(=O)C(C)(C)C[N@@H+](C)C[C@H]1CCCO1
     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -5.3654    1.0040    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    0.5724    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    0.3491   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    0.4932   -1.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.1058    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    1.0115    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.3911    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -0.3702   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -0.8246   -0.8852 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7791   -2.1347   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.2567   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -0.0149   -0.2663 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6171    1.1858   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    0.8362    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.1859    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.4086    1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
M  CHG  1   9   1
M  END
>  <_Model>  (397) 
0

>  <_Energy>  (397) 
0

$$$$
COC(=O)C(C)(C)C[N@@H+](C)C[C@H]1CCCO1
     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -5.3654    1.0040    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0643    0.5724    0.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    0.3491   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    0.4932   -1.6341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281   -0.1058    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    1.0115    0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.3911    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9739   -0.3702   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -0.8246   -0.8852 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.7791   -2.1347   -1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.2567   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -0.0149   -0.2663 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6171    1.1858   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652    0.8362    1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262    0.1859    2.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -0.4086    1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  6
  9 11  1  0
 12 11  1  6
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 12  1  0
M  CHG  1   9   1
M  END
>  <_Model>  (398) 
0

>  <_Energy>  (398) 
0

$$$$
Cc1ccc(CCNC(=O)NCCc2csc(N3CCCC3)n2)c(C)c1
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0732    2.8905    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.0553    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    1.6952   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    0.8841   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    0.4142   -2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.4866   -3.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -1.9651   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -2.5000   -1.8340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -3.0248   -0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -3.3391   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -3.1316    0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -3.4419    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -3.2219    2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -1.7865    2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -0.9066    3.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    0.6528    3.5543 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    0.0513    2.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    0.8255    1.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.2066    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    1.2508    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    2.5628    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    2.2234    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.2406    1.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.7802   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    0.3073   -2.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    1.5722   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  2  0
  5 24  1  0
 24 25  1  0
 24 26  2  0
 26  2  1  0
 23 14  1  0
 22 18  1  0
M  END
>  <_Model>  (399) 
0

>  <_Energy>  (399) 
0

$$$$
Cc1ccc(CCNC(=O)NCCc2csc(N3CCCC3)n2)c(C)c1
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0732    2.8905    1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    2.0553    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    1.6952   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    0.8841   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    0.4142   -2.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.4866   -3.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313   -1.9651   -3.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -2.5000   -1.8340 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9765   -3.0248   -0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -3.3391   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -3.1316    0.3214 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -3.4419    1.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -3.2219    2.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -1.7865    2.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1515   -0.9066    3.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    0.6528    3.5543 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879    0.0513    2.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    0.8255    1.2206 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.2066    0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    1.2508    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829    2.5628    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    2.2234    1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060   -1.2406    1.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292    0.7802   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1977    0.3073   -2.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313    1.5722   -0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 23  2  0
  5 24  1  0
 24 25  1  0
 24 26  2  0
 26  2  1  0
 23 14  1  0
 22 18  1  0
M  END
>  <_Model>  (400) 
0

>  <_Energy>  (400) 
0

$$$$
