Crystal_strctures.sdf

1A7X
     RDKit          3D

 67 71  0  0  1  0  0  0  0  0999 V2000
   20.4944   63.3390   46.8951 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5654   63.8940   47.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5814   65.0860   47.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7784   63.0050   47.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9104   63.4890   46.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8084   63.0840   45.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5694   61.6060   45.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2604   61.3750   45.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5184   61.6130   47.2661 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3554   60.6610   48.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4124   61.0030   49.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1334   59.3140   47.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0734   58.5600   47.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7364   58.7270   47.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7074   59.4080   48.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3234   59.1130   48.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1344   59.2970   46.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2054   58.4660   45.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4684   58.9430   46.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7214   57.3440   47.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8154   58.9290   50.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7824   58.9610   46.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8494   59.9970   46.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2644   58.6370   44.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2434   57.8750   43.6321 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6204   56.4960   43.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1784   60.1200   43.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3594   60.4780   42.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5484   59.7190   41.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0454   60.1690   41.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9884   61.2710   41.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0864   62.4000   40.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0964   61.2260   42.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1364   62.3430   43.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7794   61.8130   43.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6954   63.0940   44.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4424   62.7810   45.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6064   64.2460   43.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4874   64.7030   45.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9884   65.9470   44.6151 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7214   63.7790   45.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7784   63.8070   44.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4464   64.2710   46.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5444   64.3110   47.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9544   63.0020   48.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3164   65.4750   48.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4214   65.6170   49.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1284   66.4390   50.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2584   66.7430   51.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0314   67.4980   51.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2864   66.7040   50.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1654   66.3290   49.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8734   67.4760   52.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6644   66.6720   53.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1664   67.7140   52.4141 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194   61.4340   42.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7114   61.1050   42.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8034   61.9860   42.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0814   63.0670   41.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5674   61.5860   42.6921 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4754   62.4060   42.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1814   62.4220   42.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   62.4160   44.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0504   62.4170   44.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   62.4150   44.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   62.4230   42.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   62.4210   42.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 43  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  9  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  2  0
 12 14  1  0
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 14 19  1  0
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 15 16  1  0
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 16 17  1  0
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 18 24  1  0
 22 23  1  0
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 27 28  1  0
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 31 32  1  0
 31 33  2  0
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 58 59  2  0
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 65 66  1  0
 66 67  2  0
M  END
>  <s_m_entry_id>  (1) 
1059

>  <s_m_entry_name>  (1) 
1a7x.1

>  <s_pdb_PDB_TITLE>  (1) 
FKBP12-FK1012 COMPLEX

>  <s_m_Source_Path>  (1) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (1) 
208refs.maegz

>  <i_m_Source_File_Index>  (1) 
149

>  <s_pdb_PDB_ID>  (1) 
1A7X

>  <r_pdb_PDB_RESOLUTION>  (1) 
2

>  <s_m_Molecular_formula>  (1) 
C51H76N2O14

>  <r_m_Molecular_weight>  (1) 
941.17937

>  <i_m_Number_of_heavy_atoms>  (1) 
67

>  <i_m_Number_of_atoms>  (1) 
143

>  <s_user_Group>  (1) 
Example PDB

>  <s_user_Preparation>  (1) 
reference

>  <s_user_Primary_PMID>  (1) 
9871618                                                      

>  <s_user_Primary_DOI>  (1) 
10.1016/S0960-894X(97)10195-0    

>  <s_user_Unique_SMILES>  (1) 
C1C[C@@H](O)[C@H](OC)C[C@@H]1/C=C(\C)[C@@H](OC(=O)[C@H]2N(C(=O)C3=O)CCCC2)[C@H](C)[C@@H](O)CC(=O)[C@H](CCOC(=O)NCc4ccccc4)/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O5)[C@@H](OC)C[C@@H](C)[C@]35O

>  <s_user_Source>  (1) 
PDB

>  <s_user_InChI1S_Key>  (1) 
InChIKey=JEQCTALUECDHLT-VQBDMAPKSA-N

>  <s_user_Sample>  (1) 
TRAIN

>  <s_m_subgroup_title>  (1) 
208refs

>  <s_m_subgroupid>  (1) 
208refs

>  <b_m_subgroup_collapsed>  (1) 
0

$$$$
1BXO
     RDKit          3D

 44 45  0  0  1  0  0  0  0  0999 V2000
   14.5402   58.9838   43.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5812   57.7238   42.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7952   59.2658   43.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302   57.5568   43.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0122   59.1588   42.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1782   58.5888   44.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1672   57.7828   42.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1072   57.4418   42.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0162   60.2478   41.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8172   57.8908   43.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6862   60.6308   44.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1952   56.9548   44.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8562   61.4838   44.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5982   60.8078   45.5486 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6042   61.9948   46.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8602   61.6928   47.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6792   62.7958   48.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5532   62.5028   49.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5662   64.0268   48.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1532   65.1438   49.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0442   62.4008   46.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6692   62.0268   47.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6282   63.1548   45.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0422   63.5138   45.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7232   62.9898   44.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4602   61.5268   44.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0882   61.1548   42.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9172   60.5798   45.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2112   65.3158   45.8446 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2432   65.9558   44.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6602   65.7138   45.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8432   65.5928   47.3656 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4552   66.6398   48.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3962   67.7348   48.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0022   66.6648   51.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3062   67.2988   49.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2092   67.7548   50.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2962   66.4348   48.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1772   67.3348   51.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2272   66.4248   51.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2712   65.9988   49.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0132   66.0468   49.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4652   66.9948   50.2086 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0162   64.8838   49.6986 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0
  1 10  1  0
  2  4  1  0
  2 10  1  0
  3  5  1  0
  3 11  1  0
  4  6  1  0
  4  8  1  0
  5  7  1  0
  5  9  1  0
 10 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 21  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 41  1  0
 21 22  2  0
 21 23  1  0
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 24 25  1  0
 24 29  1  0
 25 26  1  0
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 26 28  1  0
 29 30  2  0
 29 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 33 42  1  0
 34 36  1  0
 35 43  1  0
 36 37  2  0
 36 38  1  0
 37 39  1  0
 38 41  2  0
 39 40  2  0
 40 41  1  0
 42 43  1  0
 42 44  2  0
M  CHG  1  31  -1
M  END
>  <s_m_entry_id>  (2) 
1060

>  <s_m_entry_name>  (2) 
1bxo.1

>  <s_pdb_PDB_TITLE>  (2) 
ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL CYCLO[(2S)-2-[[(1R)-1- (N-(L-N-(3-METHYLBUTANOYL)VALYL-L-ASPARTYL)AMINO)-3- METHYLBUT YL] HYDROXYPHOSPHINYLOXY]-3-(3-AMINOMETHYL) PHENYLPROPANOATE

>  <s_m_Source_Path>  (2) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (2) 
208refs.maegz

>  <i_m_Source_File_Index>  (2) 
150

>  <s_pdb_PDB_ID>  (2) 
1BXO

>  <r_pdb_PDB_R>  (2) 
0.099

>  <r_pdb_PDB_Rfree>  (2) 
0.125

>  <r_pdb_PDB_RESOLUTION>  (2) 
0.95

>  <s_m_Molecular_formula>  (2) 
C30H46N4O9P1

>  <r_m_Molecular_weight>  (2) 
637.69632

>  <i_m_Number_of_heavy_atoms>  (2) 
44

>  <i_m_Number_of_atoms>  (2) 
90

>  <s_user_Group>  (2) 
Example PDB

>  <s_user_Preparation>  (2) 
reference

>  <s_user_Primary_PMID>  (2) 
9836576                                                      

>  <s_user_Primary_DOI>  (2) 
10.1021/BI9821364      

>  <s_user_Unique_SMILES>  (2) 
CC(C)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)NCc(cc12)ccc1)C(=O)N[C@@H](CC(C)C)P([O-])(=O)O[C@@H](C2)C(=O)OC

>  <s_user_Source>  (2) 
PDB

>  <s_user_InChI1S_Key>  (2) 
InChIKey=BOYAGOIPWLIWCX-IDJLGEMNSA-N

>  <s_user_Sample>  (2) 
TRAIN

>  <s_m_subgroup_title>  (2) 
208refs

>  <s_m_subgroupid>  (2) 
208refs

>  <b_m_subgroup_collapsed>  (2) 
0

$$$$
1BZL
     RDKit          3D

 48 48  0  0  1  0  0  0  0  0999 V2000
   26.8630   14.1680   -4.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5410   13.2940   -5.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4180   15.2240   -3.6870 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7810   13.8110   -3.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.2070   12.0430   -4.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5800   14.1670   -5.7130 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2490   10.8760   -4.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4640   10.4510   -5.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0380   10.1080   -6.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1670   10.4630   -5.2320 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2240   10.1150   -6.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1700   11.2160   -6.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7040   11.5780   -5.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5760    8.7480   -6.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0330    7.3540   -7.1280 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.8040   11.7370   -7.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8260   12.8110   -7.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5460   12.6270   -6.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0420   11.5090   -6.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  5   4  -1   6   1  26   1  44  -1  46   1
M  END
>  <s_m_entry_id>  (3) 
1061

>  <s_m_entry_name>  (3) 
1bzl.1

>  <s_pdb_PDB_TITLE>  (3) 
CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI TRYPANOTHIONE REDUCTASE IN COMPLEX WITH TRYPANOTHIONE, AND THE STRUCTURE- BASED DISCOVERY OF NEW NATURAL PRODUCT INHIBITORS

>  <s_m_Source_Path>  (3) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (3) 
208refs.maegz

>  <i_m_Source_File_Index>  (3) 
151

>  <s_pdb_PDB_ID>  (3) 
1BZL

>  <r_pdb_PDB_R>  (3) 
0.209

>  <r_pdb_PDB_RESOLUTION>  (3) 
2.4

>  <s_m_Molecular_formula>  (3) 
C27H48N9O10S2

>  <r_m_Molecular_weight>  (3) 
722.86591

>  <i_m_Number_of_heavy_atoms>  (3) 
48

>  <i_m_Number_of_atoms>  (3) 
96

>  <s_user_Group>  (3) 
Example PDB

>  <s_user_Preparation>  (3) 
reference

>  <s_user_Primary_PMID>  (3) 
10368274                                                     

>  <s_user_Primary_DOI>  (3) 
10.1016/S0969-2126(99)80011-2    

>  <s_user_Unique_SMILES>  (3) 
[O-]C(=O)[C@@H]([NH3+])CCC(=O)N[C@H](C1=O)CSSC[C@H](NC(=O)CC[C@@H](C([O-])=O)[NH3+])C(=O)NCC(=O)NCCC[NH2+]CCCCNC(=O)CN1

>  <s_user_Source>  (3) 
PDB

>  <s_user_InChI1S_Key>  (3) 
InChIKey=LZMSXDHGHZKXJD-VJANTYMQSA-N

>  <s_user_Sample>  (3) 
TEST

>  <s_m_subgroup_title>  (3) 
208refs

>  <s_m_subgroupid>  (3) 
208refs

>  <b_m_subgroup_collapsed>  (3) 
0

$$$$
1CPI_conf1
     RDKit          3D

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M  CHG  1  27   1
M  END
>  <i_m_stars>  (4) 
3

>  <s_m_entry_id>  (4) 
1053

>  <s_m_entry_name>  (4) 
208refs.143

>  <s_m_Source_Path>  (4) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (4) 
208refs.maegz

>  <i_m_Source_File_Index>  (4) 
143

>  <r_lp_tautomer_probability>  (4) 
1

>  <r_epik_Ionization_Penalty>  (4) 
  0.0185

>  <r_epik_Ionization_Penalty_Charging>  (4) 
  0.0161

>  <r_epik_Ionization_Penalty_Neutral>  (4) 
  0.0025

>  <r_epik_State_Penalty>  (4) 
  0.0127

>  <i_epik_Tot_Q>  (4) 
1

>  <i_lp_mmshare_version>  (4) 
32003

>  <r_pdb_PDB_RESOLUTION>  (4) 
2.05

>  <r_pdb_PDB_EXPDTA_PH>  (4) 
5.5

>  <s_user_comment>  (4) 
moderately good b factors throughout; assume protonated pyrrolidine

>  <r_f3d_energy>  (4) 
278.006578612761

>  <s_user_Group>  (4) 
A1

>  <s_user_mc_backbone_quality>  (4) 
A

>  <s_user_overall_b-factors>  (4) 
A

>  <s_user_ligand_name>  (4) 
1-{(2R)-2-[(8R,11S)-8-(2-amino-2-oxoethyl)-6,9-dioxo-2-oxa-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl]-2-hydroxyethyl}-L-prolyl-L-isoleucyl-L-valinamide

>  <s_user_rep>  (4) 
1

>  <s_m_subgroup_title>  (4) 
208refs

>  <s_m_subgroupid>  (4) 
208refs

>  <b_m_subgroup_collapsed>  (4) 
0

$$$$
1E9W
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M  END
>  <s_m_entry_id>  (5) 
1062

>  <s_m_entry_name>  (5) 
1e9w.1

>  <s_pdb_PDB_TITLE>  (5) 
STRUCTURE OF THE MACROCYCLE THIOSTREPTON SOLVED USING THE ANOMALOUS DISPERSIVE CONTRIBUTION FROM SULFUR

>  <s_m_Source_Path>  (5) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (5) 
208refs.maegz

>  <i_m_Source_File_Index>  (5) 
152

>  <s_pdb_PDB_ID>  (5) 
1E9W

>  <r_pdb_PDB_R>  (5) 
0.1124

>  <r_pdb_PDB_Rfree>  (5) 
0.1423

>  <r_pdb_PDB_RESOLUTION>  (5) 
1.02

>  <s_m_Molecular_formula>  (5) 
C72H86N19O18S5

>  <r_m_Molecular_weight>  (5) 
1665.92472

>  <i_m_Number_of_heavy_atoms>  (5) 
114

>  <i_m_Number_of_atoms>  (5) 
200

>  <s_user_Group>  (5) 
Example PDB

>  <s_user_Preparation>  (5) 
reference

>  <s_user_Primary_PMID>  (5) 
11320328                                                     

>  <s_user_Primary_DOI>  (5) 
10.1107/S0907444901003134     

>  <s_user_Unique_SMILES>  (5) 
[C@@]123c4nc(cs4)C(=O)N[C@@H]([C@@H](C)O)C(=O)NC(=C\C)/C5=N[C@H](CS5)C(=O)N[C@@H]([C@](C)(O)[C@@H](C)O)c6nc(cs6)C(=O)N[C@H](c7nc(cs7)[C@H]1N=C(CC2)c(n8)scc8C(=O)NC(=C)C(=O)NC(=C)C(=O)N)[C@@H](C)OC(=O)c9cc([C@H](C)O)c1c(n9)[C@@H](O)[C@@H](C=C1)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)NC(=C)C(=O)N[C@@H](C)C(=O)N3

>  <s_user_Source>  (5) 
PDB

>  <s_user_InChI1S_Key>  (5) 
InChIKey=NSFFHOGKXHRQEW-AIHSUZKVSA-N

>  <s_user_Sample>  (5) 
TEST

>  <s_user_Name>  (5) 
THIOSTREPTON

>  <s_m_subgroup_title>  (5) 
208refs

>  <s_m_subgroupid>  (5) 
208refs

>  <b_m_subgroup_collapsed>  (5) 
0

$$$$
1EHL
     RDKit          3D

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M  CHG  1  21  -1
M  END
>  <s_m_entry_id>  (6) 
1063

>  <s_m_entry_name>  (6) 
1ehl.1

>  <s_pdb_PDB_TITLE>  (6) 
64M-2 ANTIBODY FAB COMPLEXED WITH D(5HT)(6-4)T

>  <s_m_Source_Path>  (6) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (6) 
208refs.maegz

>  <i_m_Source_File_Index>  (6) 
153

>  <s_pdb_PDB_ID>  (6) 
1EHL

>  <r_pdb_PDB_R>  (6) 
0.192

>  <r_pdb_PDB_Rfree>  (6) 
0.279

>  <r_pdb_PDB_RESOLUTION>  (6) 
2.4

>  <s_m_Molecular_formula>  (6) 
C20H26N4O12P1

>  <r_m_Molecular_weight>  (6) 
545.42362

>  <i_m_Number_of_heavy_atoms>  (6) 
37

>  <i_m_Number_of_atoms>  (6) 
63

>  <s_user_Group>  (6) 
Example PDB

>  <s_user_Preparation>  (6) 
reference

>  <s_user_Primary_PMID>  (6) 
10835279                                                     

>  <s_user_Primary_DOI>  (6) 
10.1006/JMBI.2000.3772     

>  <s_user_Unique_SMILES>  (6) 
OC[C@H]([C@H]12)O[C@H](C1)N3[C@H]([C@@](C)(O)C(=O)NC3=O)c4c(C)cn(c(n4)=O)[C@H]5C[C@H](O)[C@H](O5)COP([O-])(=O)O2

>  <s_user_Source>  (6) 
PDB

>  <s_user_InChI1S_Key>  (6) 
InChIKey=PRFQJBLUTUYASX-IWBSTULPSA-N

>  <s_user_Sample>  (6) 
TRAIN

>  <s_user_Name>  (6) 
D(5HT)(6-4)T

>  <s_user_Microstate_Comment>  (6) 
amide N should be NH

>  <s_m_subgroup_title>  (6) 
208refs

>  <s_m_subgroupid>  (6) 
208refs

>  <b_m_subgroup_collapsed>  (6) 
0

$$$$
1ESV
     RDKit          3D

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   15.4421   60.4829   48.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5311   60.2599   46.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7361   60.8529   45.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9641   60.2759   44.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2681   60.8009   44.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4421   60.7409   44.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1101   61.0899   46.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1591   60.5619   47.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1901   61.0969   48.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3551   61.6889   47.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8061   66.2299   42.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1491   62.1599   50.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0
  1 27  1  0
  2 25  1  0
  2 27  1  0
  3  8  2  0
  4  8  1  0
  4 22  1  0
  5 20  1  0
  5 24  1  0
  6 24  1  0
  7 27  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 28  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 29  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END
>  <s_m_entry_id>  (7) 
1064

>  <s_m_entry_name>  (7) 
1esv.1

>  <s_pdb_PDB_TITLE>  (7) 
COMPLEX BETWEEN LATRUNCULIN A:RABBIT MUSCLE ALPHA ACTIN:HUMAN GELSOLIN DOMAIN 1

>  <s_m_Source_Path>  (7) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (7) 
208refs.maegz

>  <i_m_Source_File_Index>  (7) 
154

>  <s_pdb_PDB_ID>  (7) 
1ESV

>  <r_pdb_PDB_R>  (7) 
0.228

>  <r_pdb_PDB_Rfree>  (7) 
0.286

>  <r_pdb_PDB_RESOLUTION>  (7) 
2

>  <s_m_Molecular_formula>  (7) 
C22H31N1O5S1

>  <r_m_Molecular_weight>  (7) 
421.56007

>  <i_m_Number_of_heavy_atoms>  (7) 
29

>  <i_m_Number_of_atoms>  (7) 
60

>  <s_user_Group>  (7) 
Example PDB

>  <s_user_Preparation>  (7) 
reference

>  <s_user_Primary_PMID>  (7) 
10854330                                                     

>  <s_user_Primary_DOI>  (7) 
10.1038/35014075      

>  <s_user_Unique_SMILES>  (7) 
O=C(O1)\C=C(\C)CC/C=C/C=C\[C@@H](C)CC[C@H](C2)O[C@](O)(C[C@H]12)[C@H](CS3)NC3=O

>  <s_user_Source>  (7) 
PDB

>  <s_user_InChI1S_Key>  (7) 
InChIKey=DDVBPZROPPMBLW-IZGXTMSKSA-N

>  <s_user_Sample>  (7) 
TEST

>  <s_user_Name>  (7) 
LATRUNCULIN A

>  <s_m_subgroup_title>  (7) 
208refs

>  <s_m_subgroupid>  (7) 
208refs

>  <b_m_subgroup_collapsed>  (7) 
0

$$$$
1FKD
     RDKit          3D

 57 60  0  0  1  0  0  0  0  0999 V2000
   14.5693   64.0339   47.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2133   63.3869   47.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433   63.3229   48.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713   62.1349   49.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   60.7829   48.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6383   60.8739   47.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6233   61.9539   45.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4253   60.6459   44.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5813   60.1459   43.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2793   61.2949   43.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6113   60.8199   42.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5063   60.0869   43.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6853   58.9579   44.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2383   58.1699   45.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1343   58.9979   46.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5503   58.2719   47.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9723   57.5919   47.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0373   58.6539   47.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5733   59.2199   46.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5623   60.3399   46.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8193   61.6379   46.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4713   62.4759   47.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3673   63.4999   47.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9763   62.8539   47.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113   64.0239   47.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1863   64.7979   45.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5423   66.0829   45.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9823   67.0179   44.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1813   68.3389   45.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8363   69.4709   44.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2623   69.6289   44.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0783   68.3709   44.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4453   67.3279   45.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3753   61.8379   42.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5463   57.1949   48.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4343   59.1039   49.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6143   60.1189   45.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7073   61.1519   45.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5003   62.1679   48.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1483   64.0609   44.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6913   60.6139   43.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3843   55.9469   44.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9663   70.7429   43.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1213   62.0779   46.8221 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5693   63.3369   47.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7983   64.9939   48.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2063   62.9789   44.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4423   59.9289   45.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4443   59.6049   44.9731 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1923   59.0829   43.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7283   59.5159   43.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1043   57.1219   45.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4923   62.0709   45.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5023   64.4599   48.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0753   70.7119   44.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7513   70.7419   43.9671 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1403   56.6209   48.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 45  1  0
  1 46  2  0
  2  3  1  0
  2 44  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 44  1  0
  7  8  1  0
  7 44  1  0
  7 47  2  0
  8  9  1  0
  8 48  2  0
  9 10  1  0
  9 49  1  0
  9 50  1  0
 10 11  1  0
 10 34  1  0
 11 12  1  0
 12 13  1  0
 12 51  1  0
 13 14  1  0
 13 49  1  0
 14 15  1  0
 14 52  1  0
 15 16  1  0
 16 17  1  0
 16 35  1  0
 17 18  1  0
 17 57  1  0
 18 19  2  0
 18 36  1  0
 19 20  1  0
 20 21  1  0
 20 37  1  0
 21 22  1  0
 21 53  2  0
 22 23  1  0
 23 24  1  0
 23 54  1  0
 24 25  1  0
 24 39  1  0
 25 26  1  0
 25 45  1  0
 26 27  2  0
 26 40  1  0
 27 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 30 55  1  0
 31 32  1  0
 31 56  1  0
 32 33  1  0
 37 38  1  0
 41 51  1  0
 42 52  1  0
 43 55  1  0
M  END
>  <s_m_entry_id>  (8) 
1065

>  <s_m_entry_name>  (8) 
1fkd.1

>  <s_pdb_PDB_TITLE>  (8) 
FK-506 BINDING PROTEIN: THREE-DIMENSIONAL STRUCTURE OF THE COMPLEX WITH THE ANTAGONIST L-685,818

>  <s_m_Source_Path>  (8) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (8) 
208refs.maegz

>  <i_m_Source_File_Index>  (8) 
155

>  <s_pdb_PDB_ID>  (8) 
1FKD

>  <r_pdb_PDB_R>  (8) 
0.18

>  <r_pdb_PDB_RESOLUTION>  (8) 
1.72

>  <s_m_Molecular_formula>  (8) 
C43H69N1O13

>  <r_m_Molecular_weight>  (8) 
808.02828

>  <i_m_Number_of_heavy_atoms>  (8) 
57

>  <i_m_Number_of_atoms>  (8) 
126

>  <s_user_Group>  (8) 
Example PDB

>  <s_user_Preparation>  (8) 
reference

>  <s_user_Primary_PMID>  (8) 
7684380                                                      

>  <s_user_Unique_SMILES>  (8) 
C1C[C@@H](O)[C@H](OC)C[C@@H]1/C=C(\C)[C@@H](OC(=O)[C@H]2N(C(=O)C3=O)CCCC2)[C@H](C)[C@@H](O)CC(=O)[C@H](CC)/C=C(\C)[C@@H](O)[C@H](C)C[C@H](OC)[C@@H](O4)[C@@H](OC)C[C@@H](C)[C@]34O

>  <s_user_Source>  (8) 
PDB

>  <s_user_InChI1S_Key>  (8) 
InChIKey=NOQNPBXNHMZMTC-UGTSZWOVSA-N

>  <s_user_Sample>  (8) 
TEST

>  <s_user_Name>  (8) 
tacrolimus-like

>  <s_m_subgroup_title>  (8) 
208refs

>  <s_m_subgroupid>  (8) 
208refs

>  <b_m_subgroup_collapsed>  (8) 
0

$$$$
1FKI
     RDKit          3D

 31 32  0  0  1  0  0  0  0  0999 V2000
    8.2000  -38.3720    0.8770 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7830  -39.3840    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4950  -39.1460    2.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5570  -40.8410    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0030  -41.2190    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510  -41.8170    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980  -42.9360    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130  -42.2040    0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490  -42.8090   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030  -44.0240   -0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200  -41.9230   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010  -42.4600   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310  -41.5560   -3.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900  -40.2620   -2.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740  -40.4380   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280  -39.0910   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130  -38.6720    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550  -37.2730    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960  -36.7250    1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950  -37.5120    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9390  -36.9370    3.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730  -37.3520    2.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910  -36.5260    2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310  -35.3720    2.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580  -37.0160    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830  -36.0780    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4650  -36.2330   -0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910  -37.6910   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810  -38.5700   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5810  -41.1270    2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6630  -42.4620    3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 25  1  0
  1 29  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6 30  1  0
  6 31  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END
>  <s_m_entry_id>  (9) 
1066

>  <s_m_entry_name>  (9) 
1fki.1

>  <s_pdb_PDB_TITLE>  (9) 
DESIGN, SYNTHESIS, AND KINETIC EVALUATION OF HIGH-AFFINITY FKBP LIGANDS, AND THE X-RAY CRYSTAL STRUCTURES OF THEIR COMPLEXES WITH FKBP12

>  <s_m_Source_Path>  (9) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (9) 
208refs.maegz

>  <i_m_Source_File_Index>  (9) 
156

>  <s_pdb_PDB_ID>  (9) 
1FKI

>  <r_pdb_PDB_R>  (9) 
0.176

>  <r_pdb_PDB_RESOLUTION>  (9) 
2.2

>  <s_m_Molecular_formula>  (9) 
C24H39N1O6

>  <r_m_Molecular_weight>  (9) 
437.58153

>  <i_m_Number_of_heavy_atoms>  (9) 
31

>  <i_m_Number_of_atoms>  (9) 
70

>  <s_user_Group>  (9) 
Example PDB

>  <s_user_Preparation>  (9) 
reference

>  <s_user_Unique_SMILES>  (9) 
C1CCCN([C@@H]12)C(=O)C(=O)C(C)(C)COC(=O)CCCCCCCCCCCOC2=O

>  <s_user_Source>  (9) 
PDB

>  <s_user_InChI1S_Key>  (9) 
InChIKey=VUCSBBBCFXBFFY-IBGZPJMESA-N

>  <s_user_Sample>  (9) 
TRAIN

>  <s_user_Name>  (9) 
tacrolimus-like

>  <s_m_subgroup_title>  (9) 
208refs

>  <s_m_subgroupid>  (9) 
208refs

>  <b_m_subgroup_collapsed>  (9) 
0

$$$$
1FKJ
     RDKit          3D

 57 60  0  0  1  0  0  0  0  0999 V2000
   19.9490   28.5680   21.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5680   29.2180   21.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9640   29.3850   20.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6010   30.5210   19.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4150   31.8300   20.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0350   31.6930   21.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8510   30.6210   23.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6760   31.8340   24.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8010   32.3560   25.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4560   31.2560   26.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8150   31.7500   26.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7170   32.4490   25.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <s_m_entry_id>  (10) 
1067

>  <s_m_entry_name>  (10) 
1fkj.1

>  <s_pdb_PDB_TITLE>  (10) 
ATOMIC STRUCTURE OF FKBP12-FK506, AN IMMUNOPHILIN IMMUNOSUPPRESSANT COMPLEX

>  <s_m_Source_Path>  (10) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (10) 
208refs.maegz

>  <i_m_Source_File_Index>  (10) 
157

>  <s_pdb_PDB_ID>  (10) 
1FKJ

>  <r_pdb_PDB_R>  (10) 
0.162

>  <r_pdb_PDB_RESOLUTION>  (10) 
1.7

>  <s_m_Molecular_formula>  (10) 
C44H69N1O12

>  <r_m_Molecular_weight>  (10) 
804.04003

>  <i_m_Number_of_heavy_atoms>  (10) 
57

>  <i_m_Number_of_atoms>  (10) 
126

>  <s_user_Group>  (10) 
Tacrolimus/analog

>  <s_user_Preparation>  (10) 
reference

>  <s_user_Primary_PMID>  (10) 
15299838                                                     

>  <s_user_Primary_DOI>  (10) 
10.1107/S0907444994014514     

>  <s_user_Unique_SMILES>  (10) 
C1C[C@@H](O)[C@H](OC)C[C@@H]1/C=C(\C)[C@@H](OC(=O)[C@H]2N(C(=O)C3=O)CCCC2)[C@H](C)[C@@H](O)CC(=O)[C@H](CC=C)/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O4)[C@@H](OC)C[C@@H](C)[C@]34O

>  <s_user_Source>  (10) 
PDB

>  <s_user_InChI1S_Key>  (10) 
InChIKey=QJJXYPPXXYFBGM-LFZNUXCKSA-N

>  <s_user_Sample>  (10) 
TRAIN

>  <s_user_Name>  (10) 
tacrolimus-like

>  <s_user_Microstate_Comment>  (10) 
1fkj and FINWEE10 are conformers

>  <s_m_subgroup_title>  (10) 
208refs

>  <s_m_subgroupid>  (10) 
208refs

>  <b_m_subgroup_collapsed>  (10) 
0

$$$$
1FKL
     RDKit          3D

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M  END
>  <s_m_entry_id>  (11) 
1068

>  <s_m_entry_name>  (11) 
1fkl.1

>  <s_pdb_PDB_TITLE>  (11) 
ATOMIC STRUCTURE OF FKBP12-RAPAYMYCIN, AN IMMUNOPHILIN- IMMUNOSUPPRESSANT COMPLEX

>  <s_m_Source_Path>  (11) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (11) 
208refs.maegz

>  <i_m_Source_File_Index>  (11) 
158

>  <s_pdb_PDB_ID>  (11) 
1FKL

>  <r_pdb_PDB_R>  (11) 
0.181

>  <r_pdb_PDB_RESOLUTION>  (11) 
1.7

>  <s_m_Molecular_formula>  (11) 
C51H81N1O13

>  <r_m_Molecular_weight>  (11) 
916.21312

>  <i_m_Number_of_heavy_atoms>  (11) 
65

>  <i_m_Number_of_atoms>  (11) 
146

>  <s_user_Group>  (11) 
Tacrolimus/analog

>  <s_user_Preparation>  (11) 
reference

>  <s_user_Primary_PMID>  (11) 
15299838                                                     

>  <s_user_Primary_DOI>  (11) 
10.1107/S0907444994014514     

>  <s_user_Unique_SMILES>  (11) 
C1C[C@@H](O)[C@H](OC)C[C@@H]1C[C@@H](C)[C@@H](OC(=O)[C@H]2N(C(=O)C3=O)CCCC2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/CC/C=C(\C)[C@@H](OC)C[C@@H](O4)CC[C@@H](C)[C@]34O

>  <s_user_Source>  (11) 
PDB

>  <s_user_InChI1S_Key>  (11) 
InChIKey=MZIHHNCTURJSFJ-VIGGEQQBSA-N

>  <s_user_Sample>  (11) 
TRAIN

>  <s_user_Name>  (11) 
tacrolimus-like

>  <s_m_subgroup_title>  (11) 
208refs

>  <s_m_subgroupid>  (11) 
208refs

>  <b_m_subgroup_collapsed>  (11) 
0

$$$$
1HHY-A_conf1
     RDKit          3D

 91 99  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0
  1  3  1  0
  3  4  1  0
  3  6  1  0
  4  5  2  0
  4 23  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 10 14  1  0
 10 23  1  0
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 14 16  1  0
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 19 21  2  0
 20 21  1  0
 21 22  1  0
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 24 25  1  0
 25 26  1  0
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 28 29  1  0
 29 30  2  0
 29 31  1  0
 32 33  1  0
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 34 35  2  0
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 36 37  1  0
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 37 38  2  0
 38 39  1  0
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 39 42  1  0
 40 41  1  0
 40 66  1  0
 43 44  1  0
 44 45  1  0
 44 47  1  0
 45 46  2  0
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 47 48  1  0
 47 52  2  0
 48 49  2  0
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 50 51  2  0
 50 53  1  0
 51 52  1  0
 51 74  1  0
 54 55  1  0
 55 56  1  0
 55 58  1  0
 56 57  2  0
 56 68  1  0
 58 59  1  0
 58 60  1  0
 59 81  1  0
 60 61  2  0
 60 62  1  0
 61 63  1  0
 62 64  2  0
 63 65  2  0
 63 67  1  0
 64 65  1  0
 65 66  1  0
 68 69  1  0
 69 70  1  0
 69 73  1  0
 70 71  2  0
 70 72  1  0
 73 74  1  0
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 83 85  1  0
 83 86  1  0
 86 87  1  0
 86 88  1  0
 86 89  1  0
 89 90  1  0
 89 91  1  0
M  CHG  4   1   1  42  -1  72  -1  85   1
M  END
>  <i_m_stars>  (12) 
2

>  <s_m_entry_id>  (12) 
1046

>  <s_m_entry_name>  (12) 
208refs.136

>  <s_m_Source_Path>  (12) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (12) 
208refs.maegz

>  <i_m_Source_File_Index>  (12) 
136

>  <r_lp_tautomer_probability>  (12) 
0.999999999895365

>  <r_epik_Ionization_Penalty>  (12) 
  0.2064

>  <r_epik_Ionization_Penalty_Charging>  (12) 
  0.1993

>  <r_epik_Ionization_Penalty_Neutral>  (12) 
  0.0071

>  <r_epik_State_Penalty>  (12) 
  0.1282

>  <i_epik_Tot_Q>  (12) 
0

>  <i_lp_mmshare_version>  (12) 
32005

>  <r_pdb_PDB_RESOLUTION>  (12) 
0.89

>  <r_pdb_PDB_EXPDTA_PH>  (12) 
7

>  <s_user_comment>  (12) 
3 backbone NH's are coordinated to spectator CO2-; unpaired opp. charges

>  <r_f3d_energy>  (12) 
1706.60616051269

>  <s_epik_Chemistry_Notes>  (12) 
This compound contains an acetal/aminal-like group ( X-CH(R)-Y where X, Y are N, S, or O) that may be acid/base labile, releasing an aldehyde.

>  <r_ff_Potential_Energy-OPLS_2005>  (12) 
-217.759095705044

>  <r_ff_RMS_Derivative-OPLS_2005>  (12) 
0.398573456083924

>  <b_ff_Minimization_Converged-OPLS_2005>  (12) 
0

>  <s_user_Group>  (12) 
B1

>  <s_user_mc_backbone_quality>  (12) 
A

>  <s_user_overall_b-factors>  (12) 
A

>  <s_user_ligand_name>  (12) 
vancomycin-like; DEGLUCOBALHIMYCIN 

>  <s_user_mc_bb_conf_conserved>  (12) 
A

>  <s_m_subgroup_title>  (12) 
208refs

>  <s_m_subgroupid>  (12) 
208refs

>  <b_m_subgroup_collapsed>  (12) 
0

$$$$
1KEG
     RDKit          3D

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    1.4580   32.7300   61.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   33.3770   60.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1380   32.7200   59.3890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5740   34.8180   60.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   35.6000   59.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   35.3920   61.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  4  8  1  0
  5  6  1  0
  5  7  1  0
  6 18  1  0
  7  8  1  0
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M  CHG  3  20  -1  41  -1  60  -1
M  END
>  <s_m_entry_id>  (13) 
1069

>  <s_m_entry_name>  (13) 
1keg.1

>  <s_pdb_PDB_TITLE>  (13) 
ANTIBODY 64M-2 FAB COMPLEXED WITH DTT(6-4)TT

>  <s_m_Source_Path>  (13) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (13) 
208refs.maegz

>  <i_m_Source_File_Index>  (13) 
159

>  <s_pdb_PDB_ID>  (13) 
1KEG

>  <r_pdb_PDB_R>  (13) 
0.201

>  <r_pdb_PDB_Rfree>  (13) 
0.268

>  <r_pdb_PDB_RESOLUTION>  (13) 
2.4

>  <s_m_Molecular_formula>  (13) 
C40H52N8O26P3

>  <r_m_Molecular_weight>  (13) 
1153.81984

>  <i_m_Number_of_heavy_atoms>  (13) 
77

>  <i_m_Number_of_atoms>  (13) 
129

>  <s_user_Group>  (13) 
Example PDB

>  <s_user_Preparation>  (13) 
reference

>  <s_user_Unique_SMILES>  (13) 
Cc1c(=O)[nH]c(=O)n(c1)[C@H](O2)C[C@H](O)[C@H]2COP([O-])(=O)O[C@H]([C@H](O3)COP([O-])(=O)O4)C[C@@H]3n(c(n5)=O)cc(C)c5[C@@H]([C@@](C)(O)C(=O)NC6=O)N6[C@@H](C7)O[C@@H]([C@@H]47)COP([O-])(=O)O[C@H]([C@H]8CO)C[C@@H](O8)n(c9)c(=O)[nH]c(=O)c9C

>  <s_user_Source>  (13) 
PDB

>  <s_user_InChI1S_Key>  (13) 
InChIKey=MKWDPOUOLYFPAD-RIDDKKTKSA-N

>  <s_user_Sample>  (13) 
TRAIN

>  <s_user_Name>  (13) 
dTT(6-4)TT

>  <s_user_Microstate_Comment>  (13) 
amide N should be NH

>  <s_m_subgroup_title>  (13) 
208refs

>  <s_m_subgroupid>  (13) 
208refs

>  <b_m_subgroup_collapsed>  (13) 
0

$$$$
1KHR
     RDKit          3D

 38 40  0  0  1  0  0  0  0  0999 V2000
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   26.9807   59.5165   61.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7457   54.6045   59.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1237   54.9795   56.8960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0667   55.2195   55.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  2  0
  1 25  1  0
  1 30  1  0
  2  4  1  0
  2 31  2  0
  2 32  1  0
  3 28  2  0
  3 32  1  0
  4  5  1  0
  5  6  1  0
  5 33  2  0
  6  7  1  0
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  7 34  1  0
  8 10  2  0
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 28 31  1  0
M  END
>  <i_m_stars>  (14) 
0

>  <s_m_entry_id>  (14) 
1070

>  <s_m_entry_name>  (14) 
1khr.1

>  <s_pdb_PDB_TITLE>  (14) 
CRYSTAL STRUCTURE OF VAT(D) IN COMPLEX WITH VIRGINIAMYCIN AND COENZYME A

>  <s_m_Source_Path>  (14) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (14) 
208refs.maegz

>  <i_m_Source_File_Index>  (14) 
160

>  <s_pdb_PDB_ID>  (14) 
1KHR

>  <r_pdb_PDB_R>  (14) 
0.186

>  <r_pdb_PDB_Rfree>  (14) 
0.251

>  <r_pdb_PDB_RESOLUTION>  (14) 
2.8

>  <s_m_Molecular_formula>  (14) 
C28H35N3O7

>  <r_m_Molecular_weight>  (14) 
525.60705

>  <i_m_Number_of_heavy_atoms>  (14) 
38

>  <i_m_Number_of_atoms>  (14) 
73

>  <s_user_Group>  (14) 
Example PDB

>  <s_user_Preparation>  (14) 
reference

>  <s_user_Primary_PMID>  (14) 
11841212                                                     

>  <s_user_Primary_DOI>  (14) 
10.1021/BI011991B      

>  <s_user_Unique_SMILES>  (14) 
C1CCN(C2=O)C=1C(=O)O[C@H](C(C)C)[C@H](C)\C=C\C(=O)NC\C=C\C(\C)=C\[C@@H](O)CC(=O)Cc(n3)occ23

>  <s_user_Source>  (14) 
PDB

>  <s_user_InChI1S_Key>  (14) 
InChIKey=DAIKHDNSXMZDCU-FQTGFAPKSA-N

>  <s_user_Sample>  (14) 
TEST

>  <s_user_Name>  (14) 
Virginiamycin-like

>  <s_user_Microstate_Comment>  (14) 
proline probably oxidized (M1)

>  <s_m_subgroup_title>  (14) 
208refs

>  <s_m_subgroupid>  (14) 
208refs

>  <b_m_subgroup_collapsed>  (14) 
0

$$$$
1MIK_conf2
     RDKit          3D

 87 87  0  0  1  0  0  0  0  0999 V2000
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  -10.3310    6.5784   -3.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5905    2.6904   -4.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6951    2.2772   -5.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5273    3.0639   -5.8342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7231    2.9347   -7.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4354    3.0166   -8.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3736    3.7971   -9.0370 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6292    4.0332   -7.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 85  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 13  1  0
  9 10  1  0
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 85 86  2  0
M  END
>  <i_m_stars>  (15) 
3

>  <s_m_entry_id>  (15) 
1057

>  <s_m_entry_name>  (15) 
208refs.147

>  <s_m_Source_Path>  (15) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (15) 
208refs.maegz

>  <i_m_Source_File_Index>  (15) 
147

>  <r_lp_tautomer_probability>  (15) 
1

>  <r_epik_Ionization_Penalty>  (15) 
  0.0000

>  <r_epik_Ionization_Penalty_Charging>  (15) 
  0.0000

>  <r_epik_Ionization_Penalty_Neutral>  (15) 
  0.0000

>  <r_epik_State_Penalty>  (15) 
  0.0000

>  <i_epik_Tot_Q>  (15) 
0

>  <i_lp_mmshare_version>  (15) 
32003

>  <r_pdb_PDB_RESOLUTION>  (15) 
1.76

>  <s_user_comment>  (15) 
cyclosporin-related; 2 alt positions of propanol

>  <r_f3d_energy>  (15) 
1060093.99939421

>  <s_user_Group>  (15) 
A1

>  <s_user_mc_backbone_quality>  (15) 
B

>  <s_user_overall_b-factors>  (15) 
B

>  <s_user_ligand_name>  (15) 
HYDROXYNORVALINE)-2-CYCLOSPORIN:

>  <s_user_mc_bb_conf_conserved>  (15) 
A

>  <s_user_rep>  (15) 
1

>  <s_m_subgroup_title>  (15) 
208refs

>  <s_m_subgroupid>  (15) 
208refs

>  <b_m_subgroup_collapsed>  (15) 
0

$$$$
1MRL
     RDKit          3D

 48 50  0  0  1  0  0  0  0  0999 V2000
   26.0830   52.8290   56.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5630   54.0940   56.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9730   55.2900   57.2510 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8120   56.3570   56.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9180   56.5330   57.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4330   55.8050   58.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7720   56.8120   60.4140 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.1440   58.4290   60.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0210   56.1110   61.8450 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5420   56.8570   60.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1530   57.8870   59.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6840   58.8930   60.5980 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1140   59.1850   60.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4740   60.0820   59.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7720   59.5790   61.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1820   61.0230   61.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9610   55.7490   58.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6850   54.4130   55.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5250   55.6850   55.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1140   55.5760   54.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6920   53.6570   54.4930 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.6030   54.3590   53.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8390   53.7380   52.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5720   52.8840   52.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4570   51.8280   53.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3850   53.1450   51.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1640   52.3790   51.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2350   52.1600   50.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4900   53.1940   52.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5400   52.4040   53.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2890   50.9170   53.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5770   53.2370   54.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5040   52.4310   55.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6830   53.4480   56.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6340   54.2100   56.9550 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2590   54.8600   58.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8890   54.8050   58.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0710   56.0560   58.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8750   56.2530   60.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7010   57.4600   60.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9080   58.2520   61.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1690   57.1680   60.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4700   57.6180   62.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9880   59.0520   62.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2890   57.4020   63.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5800   55.7860   60.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9460   55.1390   59.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3040   53.8980   59.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 18  1  0
  3  4  1  0
  3 17  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 17  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
 12 15  1  0
 13 14  1  0
 15 16  1  0
 17 47  1  0
 18 19  2  0
 18 21  1  0
 19 20  1  0
 20 22  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 46  1  0
 43 44  1  0
 43 45  1  0
 46 47  1  0
 47 48  2  0
M  CHG  1  12   1
M  END
>  <s_m_entry_id>  (16) 
1071

>  <s_m_entry_name>  (16) 
1mrl.1

>  <s_pdb_PDB_TITLE>  (16) 
CRYSTAL STRUCTURE OF STREPTOGRAMIN A ACETYLTRANSFERASE WITH DALFOPRISTIN

>  <s_m_Source_Path>  (16) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (16) 
208refs.maegz

>  <i_m_Source_File_Index>  (16) 
161

>  <s_pdb_PDB_ID>  (16) 
1MRL

>  <r_pdb_PDB_R>  (16) 
0.271

>  <r_pdb_PDB_Rfree>  (16) 
0.304

>  <r_pdb_PDB_RESOLUTION>  (16) 
2.8

>  <s_m_Molecular_formula>  (16) 
C34H57N4O9S1

>  <r_m_Molecular_weight>  (16) 
697.91879

>  <i_m_Number_of_heavy_atoms>  (16) 
48

>  <i_m_Number_of_atoms>  (16) 
105

>  <s_user_Group>  (16) 
Example PDB

>  <s_user_Preparation>  (16) 
reference

>  <s_user_Primary_PMID>  (16) 
12771141                                                     

>  <s_user_Primary_DOI>  (16) 
10.1074/JBC.M303766200     

>  <s_user_Unique_SMILES>  (16) 
CC[NH+](CC)CCS(=O)(=O)[C@@H]1CCN(C2=O)[C@H]1C(=O)O[C@H](C(C)C)[C@H](C)CCC(=O)NCCC[C@@H](C)C[C@@H](O)CC(=O)Cc(n3)occ23

>  <s_user_Source>  (16) 
PDB

>  <s_user_InChI1S_Key>  (16) 
InChIKey=FYEVQQIPWPNPSJ-BZUOZDSESA-N

>  <s_user_Sample>  (16) 
TEST

>  <s_user_Name>  (16) 
streptogramin-like

>  <s_user_Microstate_Comment>  (16) 
dolfopristin has unstat. prolyl ring

>  <s_m_subgroup_title>  (16) 
208refs

>  <s_m_subgroupid>  (16) 
208refs

>  <b_m_subgroup_collapsed>  (16) 
0

$$$$
1NMK
     RDKit          3D

 53 55  0  0  1  0  0  0  0  0999 V2000
   13.8062   62.8482   36.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4692   63.6552   37.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1232   64.8122   37.7513 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5792   63.0772   39.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1232   64.0762   40.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0852   63.4992   41.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0322   62.2992   41.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5512   61.1942   41.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3462   62.4612   41.7503 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1852   61.2782   41.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2992   61.3512   40.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6882   61.1432   39.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2782   60.1922   40.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8142   61.3292   43.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5282   60.3752   43.9943 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9312   60.4612   45.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7112   59.8942   46.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8292   59.7632   47.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3852   60.7832   48.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5012   60.7062   49.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0252   59.5592   50.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4342   58.5212   49.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9382   57.3802   50.1293 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3522   58.6172   48.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2342   59.6952   45.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4172   58.5872   45.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1562   60.3042   46.5353 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2772   59.5622   47.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2512   59.4602   48.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9052   60.8052   49.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6782   61.4582   48.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8332   61.5222   47.1583 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5292   62.8482   49.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9802   63.8232   48.6333 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8822   62.8362   50.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6422   64.1012   51.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2272   64.6552   50.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0312   65.0702   49.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9082   64.8282   48.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7502   65.1912   47.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6122   64.9392   46.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4722   65.3602   45.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4192   66.3002   45.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272   64.1202   44.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4652   63.1762   44.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5342   64.5642   42.8723 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9102   64.9082   42.6433 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7782   63.8202   52.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3292   62.4522   52.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2002   64.6912   53.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2632   64.2912   54.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8182   65.3532   55.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5972   62.2332   43.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6 46  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 14  1  0
 11 12  1  0
 11 13  1  0
 14 15  1  0
 14 53  2  0
 15 16  1  0
 16 17  1  0
 16 25  1  0
 17 18  1  0
 18 19  2  0
 18 24  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 48  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  1  0
M  END
>  <s_m_entry_id>  (17) 
1072

>  <s_m_entry_name>  (17) 
1nmk.1

>  <s_pdb_PDB_TITLE>  (17) 
THE SANGLIFEHRIN-CYCLOPHILIN INTERACTION: DEGRADATION WORK, SYNTHETIC MACROCYCLIC ANALOGUES, X-RAY CRYSTAL STRUCTURE AND BINDING DATA

>  <s_m_Source_Path>  (17) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (17) 
208refs.maegz

>  <i_m_Source_File_Index>  (17) 
162

>  <s_pdb_PDB_ID>  (17) 
1NMK

>  <r_pdb_PDB_R>  (17) 
0.163

>  <r_pdb_PDB_Rfree>  (17) 
0.189

>  <r_pdb_PDB_RESOLUTION>  (17) 
2.1

>  <s_m_Molecular_formula>  (17) 
C39H56N4O10

>  <r_m_Molecular_weight>  (17) 
740.90197

>  <i_m_Number_of_heavy_atoms>  (17) 
53

>  <i_m_Number_of_atoms>  (17) 
109

>  <s_user_Group>  (17) 
Example PDB

>  <s_user_Preparation>  (17) 
reference

>  <s_user_Primary_PMID>  (17) 
12656618                                                     

>  <s_user_Primary_DOI>  (17) 
10.1021/JA021327Y      

>  <s_user_Unique_SMILES>  (17) 
OC/C=C(\C)[C@@H](OC1=O)C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(=O)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N(N2)CCC[C@@H]12)Cc3cc(O)ccc3

>  <s_user_Source>  (17) 
PDB

>  <s_user_InChI1S_Key>  (17) 
InChIKey=WZVMDDRRINUPRQ-APBCKSDASA-N

>  <s_user_Sample>  (17) 
TRAIN

>  <s_user_Name>  (17) 
Sanglifehrin-like

>  <s_user_Microstate_Comment>  (17) 
sanglifehrin A extends from a.n 51

>  <s_m_subgroup_title>  (17) 
208refs

>  <s_m_subgroupid>  (17) 
208refs

>  <b_m_subgroup_collapsed>  (17) 
0

$$$$
1NSG
     RDKit          3D

 66 69  0  0  1  0  0  0  0  0999 V2000
   19.5657   61.4089   49.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5677   62.0799   48.8823 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7207   61.4019   49.2473 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2447   60.7589   51.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8077   59.3399   51.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0707   58.3039   50.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6007   58.3149   50.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0297   59.7009   50.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8077   60.5859   51.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8557   61.3619   52.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7957   62.4159   52.5873 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7777   62.2049   51.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5537   60.5559   53.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1917   63.6939   51.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7297   61.7259   50.4883 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5117   62.0629   52.4713 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2527   64.4919   50.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8897   63.7889   49.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7137   62.2709   49.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8477   61.5999   48.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7607   61.9129   47.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0567   61.1069   46.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5197   61.5319   47.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4007   61.7059   44.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7587   61.0299   43.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8677   61.7269   42.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2327   61.0859   41.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0027   61.6779   40.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3847   61.0069   39.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8937   61.0849   38.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7857   60.7249   40.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0977   61.4749   40.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2017   62.8649   40.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0387   60.9949   39.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5547   62.7719   42.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2467   63.4769   39.9423 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4187   62.3329   43.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6267   61.8439   42.3103 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3357   61.1559   43.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2577   60.8079   44.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7927   61.0219   46.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6727   62.3989   46.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3127   60.0979   46.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8137   62.7029   47.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9097   64.2229   47.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4777   64.9359   46.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7857   64.4079   46.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0777   65.1849   44.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4677   65.1039   44.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6107   65.1689   45.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5657   66.2299   43.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2967   64.3029   46.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8347   64.6879   44.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9457   64.5789   47.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1467   64.2729   53.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417   59.5899   46.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6347   61.6919   38.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0377   59.2299   40.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3727   63.4169   43.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8427   59.3599   44.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5387   64.7939   48.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4007   62.3099   47.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8977   64.4309   39.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7187   66.3229   42.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3487   61.2359   47.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1927   61.4619   52.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  2  0
  1  4  1  0
  2 44  1  0
  4  5  1  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 66  1  0
 10 12  1  0
 10 13  2  0
 10 66  1  0
 11 66  2  0
 12 14  1  0
 12 15  1  0
 12 16  1  0
 14 17  1  0
 14 55  1  0
 15 19  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 22 24  2  0
 22 56  1  0
 23 62  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 29 57  1  0
 30 31  1  0
 31 32  1  0
 31 58  1  0
 32 33  1  0
 32 34  2  0
 33 35  1  0
 33 36  1  0
 35 37  1  0
 35 38  1  0
 36 63  1  0
 37 39  2  0
 37 59  1  0
 39 40  1  0
 40 41  1  0
 40 60  1  0
 41 42  1  0
 41 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 61  1  0
 46 47  1  0
 47 48  1  0
 47 54  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 50 52  1  0
 50 53  1  0
 51 64  1  0
 52 54  1  0
 62 65  1  0
M  END
>  <s_m_entry_id>  (18) 
1073

>  <s_m_entry_name>  (18) 
1nsg.1

>  <s_pdb_PDB_TITLE>  (18) 
THE STRUCTURE OF THE IMMUNOPHILIN-IMMUNOSUPPRESSANT FKBP12- RAPAMYCIN COMPLEX INTERACTING WITH HUMAN FRAP

>  <s_m_Source_Path>  (18) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (18) 
208refs.maegz

>  <i_m_Source_File_Index>  (18) 
163

>  <s_pdb_PDB_ID>  (18) 
1NSG

>  <r_pdb_PDB_R>  (18) 
0.196

>  <r_pdb_PDB_Rfree>  (18) 
0.265

>  <r_pdb_PDB_RESOLUTION>  (18) 
2.2

>  <s_m_Molecular_formula>  (18) 
C52H81N1O13

>  <r_m_Molecular_weight>  (18) 
928.22427

>  <i_m_Number_of_heavy_atoms>  (18) 
66

>  <i_m_Number_of_atoms>  (18) 
147

>  <s_user_Group>  (18) 
Example PDB

>  <s_user_Preparation>  (18) 
reference

>  <s_user_Primary_PMID>  (18) 
10089303                                                     

>  <s_user_Primary_DOI>  (18) 
10.1107/S0907444998014747     

>  <s_user_Unique_SMILES>  (18) 
C1C[C@@H](O)[C@H](OC)C[C@@H]1C[C@@H](C)[C@@H](OC(=O)[C@H]2N(C(=O)C3=O)CCCC2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCC)C[C@@H](O4)CC[C@@H](C)[C@]34O

>  <s_user_Source>  (18) 
PDB

>  <s_user_InChI1S_Key>  (18) 
InChIKey=GPZGXSFHPLUMHE-JQEUAWNDSA-N

>  <s_user_Sample>  (18) 
TRAIN

>  <s_user_Name>  (18) 
C49-METHYL RAPAMYCIN

>  <s_user_Microstate_Comment>  (18) 
keto-amide, not iminol

>  <s_m_subgroup_title>  (18) 
208refs

>  <s_m_subgroupid>  (18) 
208refs

>  <b_m_subgroup_collapsed>  (18) 
0

$$$$
1NT1
     RDKit          3D

 35 38  0  0  1  0  0  0  0  0999 V2000
   14.0545   65.2993   45.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3595   64.1703   45.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4105   64.2293   46.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2395   65.4153   47.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0305   66.5253   46.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225   66.4843   45.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8935   65.2603   43.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3325   65.1223   44.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9415   63.9403   43.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4375   63.9213   44.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3695   62.9003   43.5356 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6635   62.9583   44.9186 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1895   63.7683   42.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5135   63.0903   43.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0125   62.0533   44.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8605   62.6863   44.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1945   62.2533   45.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6905   60.9343   46.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5745   59.9883   46.5016 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3715   59.2643   45.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1935   59.1633   44.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9825   58.6503   45.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2185   59.3343   44.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6785   60.6533   44.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4495   60.6023   45.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8015   59.5683   45.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9125   61.9303   45.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1805   62.7933   46.3456 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2785   61.1923   47.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5455   59.8923   48.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1505   60.1923   50.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4475   61.0033   49.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1705   62.3153   49.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5575   62.0243   47.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9355   67.9403   47.9986 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  2  0
  1  7  1  0
  2  3  2  0
  2 12  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5 35  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 10 13  1  0
 10 16  1  0
 12 27  1  0
 13 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 28  2  0
 18 19  1  0
 18 29  1  0
 19 20  1  0
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 24 25  1  0
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 25 27  1  0
 29 30  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END
>  <s_m_entry_id>  (19) 
1074

>  <s_m_entry_name>  (19) 
1nt1.1

>  <s_pdb_PDB_TITLE>  (19) 
THROMBIN IN COMPLEX WITH SELECTIVE MACROCYCLIC INHIBITOR

>  <s_m_Source_Path>  (19) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (19) 
208refs.maegz

>  <i_m_Source_File_Index>  (19) 
164

>  <s_pdb_PDB_ID>  (19) 
1NT1

>  <r_pdb_PDB_R>  (19) 
0.19

>  <r_pdb_PDB_RESOLUTION>  (19) 
2

>  <s_m_Molecular_formula>  (19) 
C25H33Cl1N4O5

>  <r_m_Molecular_weight>  (19) 
505.01856

>  <i_m_Number_of_heavy_atoms>  (19) 
35

>  <i_m_Number_of_atoms>  (19) 
68

>  <s_user_Group>  (19) 
Example PDB

>  <s_user_Preparation>  (19) 
reference

>  <s_user_Primary_PMID>  (19) 
12873514                                                     

>  <s_user_Primary_DOI>  (19) 
10.1016/S0960-894X(03)00506-7    

>  <s_user_Unique_SMILES>  (19) 
C1CCCCC1[C@H](C(=O)N([C@@H]23)CCC2)NC(=O)CCNC(=O)COc4c(CNC3=O)cc(Cl)cc4

>  <s_user_Source>  (19) 
PDB

>  <s_user_InChI1S_Key>  (19) 
InChIKey=CNGULIMOMYJRBP-WMZHIEFXSA-N

>  <s_user_Sample>  (19) 
TRAIN

>  <s_m_subgroup_title>  (19) 
208refs

>  <s_m_subgroupid>  (19) 
208refs

>  <b_m_subgroup_collapsed>  (19) 
0

$$$$
1NWX
     RDKit          3D

 55 59  0  0  1  0  0  0  0  0999 V2000
   17.7057   56.5723   44.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9557   57.3063   43.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2557   58.7463   43.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5487   59.4653   42.5760 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7537   58.9683   41.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9967   59.9093   40.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5427   57.5443   41.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1597   56.7023   42.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9507   55.2993   42.5290 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0867   54.9893   41.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1877   54.5073   42.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1067   59.3393   44.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3307   60.4683   45.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9427   60.0883   46.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0917   60.0263   47.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1347   59.5883   47.1170 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8537   60.4323   48.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7457   61.9213   49.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6787   62.6633   48.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4997   62.2873   49.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2547   63.6923   49.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3407   63.6903   51.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7887   62.5403   52.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9777   64.1163   49.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7247   65.4953   49.6400 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2247   66.4013   48.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2107   67.6043   48.9850 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6267   65.6643   47.6580 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2187   64.2553   47.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317   63.9973   46.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5087   64.1453   45.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9597   65.1283   44.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3007   62.8753   44.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7987   62.5203   44.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0757   61.5933   44.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5617   61.6983   44.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9757   62.8003   45.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2377   63.4343   45.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3007   64.7953   45.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5427   65.7653   44.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6367   67.1933   45.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7957   67.6053   46.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0207   68.9853   46.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9867   69.8863   45.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8107   69.5063   44.6000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6637   68.1963   44.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2077   71.1723   46.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4077   71.5903   47.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4357   70.6743   48.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2487   69.4673   48.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9067   61.9853   43.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8837   64.9983   46.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8167   63.2403   49.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9787   59.9783   49.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1787   58.8453   46.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
 13 36  1  0
 14 15  1  0
 14 55  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 17 54  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 24  1  0
 22 23  1  0
 24 25  1  0
 24 29  1  0
 24 53  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 52  1  0
 31 32  2  0
 31 33  1  0
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 33 35  1  0
 35 36  1  0
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 36 51  1  0
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 39 40  2  0
 40 41  1  0
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 41 46  1  0
 42 43  1  0
 43 44  2  0
 43 50  1  0
 44 45  1  0
 44 47  1  0
 45 46  2  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
M  CHG  1   9   1
M  END
>  <s_m_entry_id>  (20) 
1075

>  <s_m_entry_name>  (20) 
1nwx.1

>  <s_pdb_PDB_TITLE>  (20) 
COMPLEX OF THE LARGE RIBOSOMAL SUBUNIT FROM DEINOCOCCUS RADIODURANS WITH ABT-773

>  <s_m_Source_Path>  (20) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (20) 
208refs.maegz

>  <i_m_Source_File_Index>  (20) 
165

>  <s_pdb_PDB_ID>  (20) 
1NWX

>  <r_pdb_PDB_R>  (20) 
0.285

>  <r_pdb_PDB_Rfree>  (20) 
0.313

>  <r_pdb_PDB_RESOLUTION>  (20) 
3.5

>  <s_m_Molecular_formula>  (20) 
C42H60N3O10

>  <r_m_Molecular_weight>  (20) 
766.9606

>  <i_m_Number_of_heavy_atoms>  (20) 
55

>  <i_m_Number_of_atoms>  (20) 
115

>  <s_user_Group>  (20) 
Example PDB

>  <s_user_Preparation>  (20) 
reference

>  <s_user_Primary_PMID>  (20) 
12623020                                                     

>  <s_user_Primary_DOI>  (20) 
10.1016/S0969-2126(03)00022-4    

>  <s_user_Unique_SMILES>  (20) 
c1cccc(c12)ncc(c2)\C=C\CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]([C@@]34C)NC(=O)O4)[C@H](O[C@H](O5)[C@H](O)[C@@H]([NH+](C)C)C[C@H]5C)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]3CC

>  <s_user_Source>  (20) 
PDB

>  <s_user_InChI1S_Key>  (20) 
InChIKey=PENDGIOBPJLVBT-ONLVEXIXSA-N

>  <s_user_Sample>  (20) 
TRAIN

>  <s_user_Microstate_Comment>  (20) 
cyclic carbamate

>  <s_m_subgroup_title>  (20) 
208refs

>  <s_m_subgroupid>  (20) 
208refs

>  <b_m_subgroup_collapsed>  (20) 
0

$$$$
1OKX-C_conf1
     RDKit          3D

 68 70  0  0  1  0  0  0  0  0999 V2000
    0.2826    1.5967   -6.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.4996   -6.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1754   -3.9231    1.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -3.0472    2.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6401   -4.8342   -2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3404   -5.2741    1.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -4.9889    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2420   -4.5639   -0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0154   -6.7156    1.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9652   -4.4286    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   -5.2205    0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3720   -0.7186    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7003   -1.8477    2.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7028   -2.2487    3.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989   -1.1188    4.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8803   -0.1624    4.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556    0.8820    5.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686    2.0745    4.7158 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2559    0.9689    6.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4400    2.0103    7.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2738    0.0137    6.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -1.0311    5.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1844   -0.4656    2.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069    0.1477    3.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    0.1098    1.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    1.4417    2.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0339    1.3398    2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    1.7268    3.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    2.2979    0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2767    3.6767    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2963    2.3750    0.7320 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
  7 10  1  0
  8  9  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 15  1  0
 13 14  2  0
 13 18  1  0
 15 16  1  0
 15 17  1  0
 18 19  1  0
 19 20  1  0
 19 22  1  0
 20 21  2  0
 20 25  1  0
 22 23  1  0
 22 24  1  0
 23 64  1  0
 25 26  1  0
 26 27  1  0
 26 29  1  0
 27 28  2  0
 27 33  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 33 34  1  0
 34 35  1  0
 34 37  1  0
 35 36  2  0
 35 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
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 42 46  1  0
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 46 47  2  0
 46 48  1  0
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 50 51  1  0
 50 60  1  0
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 52 53  2  0
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 63 66  1  0
 64 65  2  0
 66 67  1  0
 66 68  1  0
M  END
>  <i_m_stars>  (21) 
2

>  <s_m_entry_id>  (21) 
1045

>  <s_m_entry_name>  (21) 
208refs.135

>  <s_m_Source_Path>  (21) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (21) 
208refs.maegz

>  <i_m_Source_File_Index>  (21) 
135

>  <r_lp_tautomer_probability>  (21) 
0.999999999997365

>  <r_epik_Ionization_Penalty>  (21) 
  0.0189

>  <r_epik_Ionization_Penalty_Charging>  (21) 
  0.0000

>  <r_epik_Ionization_Penalty_Neutral>  (21) 
  0.0189

>  <r_epik_State_Penalty>  (21) 
  0.0150

>  <i_epik_Tot_Q>  (21) 
0

>  <i_lp_mmshare_version>  (21) 
32005

>  <r_pdb_PDB_RESOLUTION>  (21) 
2.8

>  <r_pdb_PDB_EXPDTA_PH>  (21) 
5

>  <s_user_comment>  (21) 
Identical binding mode for both c and d instances; ; good b factors throughout

>  <r_f3d_energy>  (21) 
1124.73328092446

>  <s_epik_Chemistry_Notes>  (21) 
This compound has an ester and may undergo hydrolysis at high or low pH. This compound contains an acetal/aminal-like group ( X-CH(R)-Y where X, Y are N, S, or O) that may be acid/base labile, releasing an aldehyde.

>  <s_user_Group>  (21) 
B1

>  <s_user_mc_backbone_quality>  (21) 
B

>  <s_user_overall_b-factors>  (21) 
B

>  <s_user_ligand_name>  (21) 
SCYPTOLIN A

>  <s_user_mc_bb_conf_conserved>  (21) 
A

>  <s_m_subgroup_title>  (21) 
208refs

>  <s_m_subgroupid>  (21) 
208refs

>  <b_m_subgroup_collapsed>  (21) 
0

$$$$
1OSF
     RDKit          3D

 44 45  0  0  1  0  0  0  0  0999 V2000
   18.5893   61.9940   40.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2493   62.1360   41.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3613   62.5670   42.8716 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2553   62.5780   44.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0053   61.3080   44.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1093   60.0830   44.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4663   61.3910   46.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3063   61.6870   47.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8483   62.9180   47.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4583   64.1900   47.5106 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8633   64.5160   47.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3853   64.9400   49.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7053   65.8440   50.1966 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5573   66.0250   51.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5363   65.3010   50.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6803   63.0420   48.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3453   64.1670   49.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9743   61.7970   49.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3873   60.5550   48.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8423   59.2810   49.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3263   58.0970   48.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9883   57.2550   49.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2903   58.0590   46.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9603   56.8660   46.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6833   59.0970   46.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5353   59.3120   44.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5363   60.8650   44.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413   60.3540   44.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9043   59.0050   44.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033   62.3830   44.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4813   63.0460   45.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7523   64.0110   44.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6213   64.2860   45.1576 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0713   64.5280   43.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8743   63.2460   44.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183   63.4550   46.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4843   63.7120   43.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7393   64.5500   43.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1993   65.9360   43.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423   63.9770   42.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8753   64.9130   42.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5863   60.4540   47.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9533   59.3360   47.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 41  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 43  1  0
  9 10  1  0
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 41 42  1  0
 43 44  2  0
M  CHG  1  13   1
M  END
>  <s_m_entry_id>  (22) 
1076

>  <s_m_entry_name>  (22) 
1osf.1

>  <s_pdb_PDB_TITLE>  (22) 
HUMAN HSP90 IN COMPLEX WITH 17-DESMETHOXY-17-N,N- DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN

>  <s_m_Source_Path>  (22) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (22) 
208refs.maegz

>  <i_m_Source_File_Index>  (22) 
166

>  <s_pdb_PDB_ID>  (22) 
1OSF

>  <r_pdb_PDB_R>  (22) 
0.184

>  <r_pdb_PDB_Rfree>  (22) 
0.219

>  <r_pdb_PDB_RESOLUTION>  (22) 
1.75

>  <s_m_Molecular_formula>  (22) 
C32H49N4O8

>  <r_m_Molecular_weight>  (22) 
617.76933

>  <i_m_Number_of_heavy_atoms>  (22) 
44

>  <i_m_Number_of_atoms>  (22) 
93

>  <s_user_Group>  (22) 
Example PDB

>  <s_user_Preparation>  (22) 
reference

>  <s_user_Primary_PMID>  (22) 
12725864                                                     

>  <s_user_Primary_DOI>  (22) 
10.1016/S1074-5521(03)00075-9    

>  <s_user_Unique_SMILES>  (22) 
C[C@H](C1)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(=O)N)[C@@H](OC)\C=C/C=C(\C)C(=O)NC(C2=O)=CC(=O)C(=C12)NCC[NH+](C)C

>  <s_user_Source>  (22) 
PDB

>  <s_user_InChI1S_Key>  (22) 
InChIKey=KUFRQPKVAWMTJO-LMZWQJSESA-N

>  <s_user_Sample>  (22) 
TRAIN

>  <s_user_Name>  (22) 
17-desmethoxy-17-N,N-Dimethylaminoethylamino-Geldanamycin

>  <s_user_Microstate_Comment>  (22) 
cis-amide

>  <s_m_subgroup_title>  (22) 
208refs

>  <s_m_subgroupid>  (22) 
208refs

>  <b_m_subgroup_collapsed>  (22) 
0

$$$$
1PFE
     RDKit          3D

 76 82  0  0  1  0  0  0  0  0999 V2000
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   -8.2550    9.2500    6.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5060    8.1960    7.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0810   11.3990    5.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8250   11.5910    4.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6920   15.0540    6.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   14.7440    7.2230 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1360   12.2550    6.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090   15.7990    7.7950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9230   16.1680    9.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9930   14.9400   10.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8360   14.0900    9.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2600   13.7400   12.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0280   12.9370   11.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0230   15.8300   11.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4210   14.2180   13.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860   14.0550   14.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6740   15.0470   12.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8220   16.8610   15.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6510   17.3520   16.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040   17.5580   14.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8140   14.6330   15.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  1  9  1  0
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  2 11  1  0
  3  4  2  0
  4 10  1  0
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 72 73  1  0
 72 74  1  0
 75 76  2  0
M  END
>  <s_m_entry_id>  (23) 
1077

>  <s_m_entry_name>  (23) 
1pfe.1

>  <s_pdb_PDB_TITLE>  (23) 
ECHINOMYCIN-(GCGTACGC)2 COMPLEX

>  <s_m_Source_Path>  (23) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (23) 
208refs.maegz

>  <i_m_Source_File_Index>  (23) 
167

>  <s_pdb_PDB_ID>  (23) 
1PFE

>  <r_pdb_PDB_R>  (23) 
0.146

>  <r_pdb_PDB_Rfree>  (23) 
0.168

>  <r_pdb_PDB_RESOLUTION>  (23) 
1.1

>  <s_m_Molecular_formula>  (23) 
C50H60N12O12S2

>  <r_m_Molecular_weight>  (23) 
1085.2369

>  <i_m_Number_of_heavy_atoms>  (23) 
76

>  <i_m_Number_of_atoms>  (23) 
136

>  <s_user_Group>  (23) 
Example PDB

>  <s_user_Preparation>  (23) 
reference

>  <s_user_Primary_PMID>  (23) 
15805599                                                     

>  <s_user_Primary_DOI>  (23) 
10.1107/S090744490500137X     

>  <s_user_Unique_SMILES>  (23) 
c1cccc(c12)ncc(n2)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)N3C)COC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](S4)S5)N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]3[C@H]45)NC(=O)c(n6)cnc(c67)cccc7

>  <s_user_Source>  (23) 
PDB

>  <s_user_InChI1S_Key>  (23) 
InChIKey=UPVMOKRZXWAACF-JNODPOIUSA-N

>  <s_user_Sample>  (23) 
TRAIN

>  <s_user_Name>  (23) 
Echinomycin

>  <s_user_Microstate_Comment>  (23) 
sulfur coordinates must be bogus, and will add noise to hvy atom RMSD.

>  <s_m_subgroup_title>  (23) 
208refs

>  <s_m_subgroupid>  (23) 
208refs

>  <b_m_subgroup_collapsed>  (23) 
0

$$$$
1PKF
     RDKit          3D

 34 35  0  0  1  0  0  0  0  0999 V2000
    9.8770   38.8450   17.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650   39.3670   17.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4770   39.0460   18.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   39.4570   19.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   39.9450   20.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960   40.3190   20.5710 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0760   39.7760   18.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   39.8210   18.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340   39.3860   18.3930 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2070   40.8740   17.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4670   41.4750   10.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   40.3800   11.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   41.0550   11.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   39.3370   10.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140   39.5660   12.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   38.7970   13.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   38.5220   12.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650   37.9150   14.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   36.8730   14.4020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990   38.6050   15.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2 15  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5 34  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
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 12 14  2  0
 15 16  1  0
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 32 34  1  0
M  END
>  <s_m_entry_id>  (24) 
1078

>  <s_m_entry_name>  (24) 
1pkf.1

>  <s_pdb_PDB_TITLE>  (24) 
CRYSTAL STRUCTURE OF EPOTHILONE D-BOUND CYTOCHROME P450EPOK

>  <s_m_Source_Path>  (24) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (24) 
208refs.maegz

>  <i_m_Source_File_Index>  (24) 
168

>  <s_pdb_PDB_ID>  (24) 
1PKF

>  <r_pdb_PDB_R>  (24) 
0.219

>  <r_pdb_PDB_Rfree>  (24) 
0.275

>  <r_pdb_PDB_RESOLUTION>  (24) 
2.1

>  <s_m_Molecular_formula>  (24) 
C27H41N1O5S1

>  <r_m_Molecular_weight>  (24) 
491.69552

>  <i_m_Number_of_heavy_atoms>  (24) 
34

>  <i_m_Number_of_atoms>  (24) 
75

>  <s_user_Group>  (24) 
Example PDB

>  <s_user_Preparation>  (24) 
reference

>  <s_user_Primary_PMID>  (24) 
12933799                                                     

>  <s_user_Primary_DOI>  (24) 
10.1074/JBC.M308115200     

>  <s_user_Unique_SMILES>  (24) 
Cc(n1)scc1/C=C(\C)[C@@H](OC(=O)C[C@@H]2O)C\C=C(\C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C2(C)C

>  <s_user_Source>  (24) 
PDB

>  <s_user_InChI1S_Key>  (24) 
InChIKey=XOZIUKBZLSUILX-GIQCAXHBSA-N

>  <s_user_Sample>  (24) 
TEST

>  <s_user_Name>  (24) 
Epothilone D

>  <s_m_subgroup_title>  (24) 
208refs

>  <s_m_subgroupid>  (24) 
208refs

>  <b_m_subgroup_collapsed>  (24) 
0

$$$$
1QPF
     RDKit          3D

 67 72  0  0  1  0  0  0  0  0999 V2000
    4.0350   45.8280  107.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   44.6840  107.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   45.2020  108.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0880   46.1420  107.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4550   45.4480  106.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090   44.9280  105.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   42.8040  106.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   42.1470  105.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   42.0320  103.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   41.9010  104.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   42.3210  103.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   43.6320  102.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770   43.4950  102.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3550   44.6080  101.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9940   45.9750  101.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   47.1950  101.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   47.7570  100.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650   48.6790  100.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7010   48.2480  100.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   49.0620  100.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120   48.6630  102.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   49.6030  103.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5710   48.9530  104.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100   47.9130  104.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   47.1880  106.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2450   46.4620  106.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   46.7850  107.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9350   46.2890  107.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790   46.0480  108.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190   45.5320  109.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8570   46.4910  108.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   46.7990  106.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730   47.2750  106.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   40.4690  104.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   46.8980  101.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   50.1080  100.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   48.8320   99.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   49.7410  100.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   48.5950  104.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   45.3780  105.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2240   44.6580  101.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8790   43.4330   99.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   44.5600  111.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2050   46.4180  108.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4290   46.4490  109.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1660   46.8600  107.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3940   47.3450  108.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6140   46.9210  110.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5770   47.3580  109.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5040   47.7990  107.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9210   47.8570  109.6380 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5570   48.1590  108.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6180   48.0260  110.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9190   46.6980  111.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4650   44.0990  106.6950 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   46.2070  106.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   46.4480  108.7520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   42.1250  107.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7800   41.6220  105.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   43.2170  103.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990   40.9780  103.1760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   43.9060  101.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690   44.4930   99.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6110   47.6170  102.5220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000   50.0180  105.7330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   45.5210  110.3820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   45.8760  108.0330 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 56  1  0
  1 57  2  0
  2  3  1  0
  2 55  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6 55  1  0
  7  8  1  0
  7 55  1  0
  7 58  2  0
  8  9  1  0
  8 59  2  0
  9 10  1  0
  9 60  1  0
  9 61  1  0
 10 11  1  0
 10 34  1  0
 11 12  1  0
 12 13  1  0
 12 62  1  0
 13 14  1  0
 13 60  1  0
 14 15  1  0
 14 63  1  0
 15 16  1  0
 16 17  1  0
 16 35  1  0
 17 18  1  0
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 18 36  1  0
 19 20  1  0
 20 21  1  0
 20 37  1  0
 21 22  1  0
 21 64  2  0
 22 23  1  0
 23 24  1  0
 23 65  1  0
 24 25  1  0
 24 39  1  0
 25 26  1  0
 25 56  1  0
 26 27  2  0
 26 40  1  0
 27 28  1  0
 28 29  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 30 66  1  0
 31 32  1  0
 31 67  1  0
 32 33  1  0
 37 38  1  0
 41 62  1  0
 42 63  1  0
 43 66  1  0
 44 45  2  0
 44 46  1  0
 44 67  1  0
 45 48  1  0
 46 47  2  0
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 47 50  1  0
 48 49  2  0
 49 51  1  0
 50 52  1  0
 51 52  1  0
 51 53  1  0
 53 54  1  0
M  END
>  <s_m_entry_id>  (25) 
1079

>  <s_m_entry_name>  (25) 
1qpf.1

>  <s_pdb_PDB_TITLE>  (25) 
FK506 BINDING PROTEIN (12 KDA, HUMAN) COMPLEX WITH L-709,858

>  <s_m_Source_Path>  (25) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (25) 
208refs.maegz

>  <i_m_Source_File_Index>  (25) 
169

>  <s_pdb_PDB_ID>  (25) 
1QPF

>  <r_pdb_PDB_R>  (25) 
0.243

>  <r_pdb_PDB_Rfree>  (25) 
0.31

>  <r_pdb_PDB_RESOLUTION>  (25) 
2.5

>  <s_m_Molecular_formula>  (25) 
C53H80N2O12

>  <r_m_Molecular_weight>  (25) 
937.23475

>  <i_m_Number_of_heavy_atoms>  (25) 
67

>  <i_m_Number_of_atoms>  (25) 
147

>  <s_user_Group>  (25) 
Tacrolimus/analog

>  <s_user_Preparation>  (25) 
reference

>  <s_user_Primary_PMID>  (25) 
10425089                                                     

>  <s_user_Primary_DOI>  (25) 
10.1021/JM9806042      

>  <s_user_Unique_SMILES>  (25) 
CCN(CC1)c(c12)ccc(c2)O[C@H](CC3)[C@H](OC)C[C@@H]3/C=C(\C)[C@@H](OC(=O)[C@H]4N(C(=O)C5=O)CCCC4)[C@H](C)[C@@H](O)CC(=O)[C@H](CC)/C=C(\C)C[C@H](C)C[C@H](OC)[C@@H](O6)[C@@H](OC)C[C@@H](C)[C@]56O

>  <s_user_Source>  (25) 
PDB

>  <s_user_InChI1S_Key>  (25) 
InChIKey=NIHLDWSVGNXBQU-IUQQQLKSSA-N

>  <s_user_Sample>  (25) 
TRAIN

>  <s_user_Name>  (25) 
tacrolimus-like

>  <s_m_subgroup_title>  (25) 
208refs

>  <s_m_subgroupid>  (25) 
208refs

>  <b_m_subgroup_collapsed>  (25) 
0

$$$$
1QPL
     RDKit          3D

 67 72  0  0  1  0  0  0  0  0999 V2000
   47.9280   29.9990    5.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0600   29.7790    3.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3580   30.4020    3.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.3660   31.9220    3.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2010   32.4780    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.9000   31.8960    2.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2470   29.6840    2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3170   30.2640    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9070   30.6050    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4350   29.5440    2.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2140   30.0740    3.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4080   31.4970    4.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8100   32.3970    2.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0270   33.8840    3.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9920   34.1050    4.2710 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3060   35.5570    4.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1210   36.3050    5.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0730   35.9870    6.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4750   34.8700    7.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.4450   34.3990    8.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2030   33.0880    8.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6430   33.2160    9.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5240   32.0330    8.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7360   32.0010    7.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5020   30.7020    7.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6540   29.5200    7.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0920   28.7080    8.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3660   27.5350    8.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3320   26.3810    9.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.7260   25.1850    9.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1200   25.6550   11.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1140   26.7740   11.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7170   27.9400   10.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0580   28.2830    2.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8160   36.2820    3.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7020   36.9400    7.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9910   34.2420    9.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8200   33.9090   10.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5600   33.1950    6.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3810   29.3060    6.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9700   31.4140    5.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1990   34.7910    2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3780   23.5920    9.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8260   24.4020   13.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1740   24.3740   13.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8150   24.5390   14.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1450   24.6710   15.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5290   24.4960   14.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5080   24.6460   15.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3380   24.8570   16.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5660   24.8570   17.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.0060   24.9960   17.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7610   25.0320   18.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0050   30.4310    2.9580 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <s_m_entry_id>  (26) 
1080

>  <s_m_entry_name>  (26) 
1qpl.1

>  <s_pdb_PDB_TITLE>  (26) 
FK506 BINDING PROTEIN (12 KDA, HUMAN) COMPLEX WITH L-707,587

>  <s_m_Source_Path>  (26) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (26) 
208refs.maegz

>  <i_m_Source_File_Index>  (26) 
170

>  <s_pdb_PDB_ID>  (26) 
1QPL

>  <r_pdb_PDB_R>  (26) 
0.223

>  <r_pdb_PDB_Rfree>  (26) 
0.342

>  <r_pdb_PDB_RESOLUTION>  (26) 
2.9

>  <s_m_Molecular_formula>  (26) 
C52H76N2O13

>  <r_m_Molecular_weight>  (26) 
937.19112

>  <i_m_Number_of_heavy_atoms>  (26) 
67

>  <i_m_Number_of_atoms>  (26) 
143

>  <s_user_Group>  (26) 
Tacrolimus/analog

>  <s_user_Preparation>  (26) 
reference

>  <s_user_Primary_PMID>  (26) 
10425089                                                     

>  <s_user_Primary_DOI>  (26) 
10.1021/JM9806042      

>  <s_user_Unique_SMILES>  (26) 
c1cn(C)c(c12)ccc(c2)O[C@H](CC3)[C@H](OC)C[C@@H]3/C=C(\C)[C@@H](OC(=O)[C@H]4N(C(=O)C5=O)CCCC4)[C@H](C)[C@@H](O)CC(=O)[C@H](CC)/C=C(\C)[C@@H](O)[C@H](C)C[C@H](OC)[C@@H](O6)[C@@H](OC)C[C@@H](C)[C@]56O

>  <s_user_Source>  (26) 
PDB

>  <s_user_InChI1S_Key>  (26) 
InChIKey=APSPCHLQXFEUHG-CPBVNLROSA-N

>  <s_user_Sample>  (26) 
TEST

>  <s_user_Name>  (26) 
tacrolimus-like

>  <s_m_subgroup_title>  (26) 
208refs

>  <s_m_subgroupid>  (26) 
208refs

>  <b_m_subgroup_collapsed>  (26) 
0

$$$$
1QZ5
     RDKit          3D

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M  END
>  <s_m_entry_id>  (27) 
1081

>  <s_m_entry_name>  (27) 
1qz5.1

>  <s_pdb_PDB_TITLE>  (27) 
STRUCTURE OF RABBIT ACTIN IN COMPLEX WITH KABIRAMIDE C

>  <s_m_Source_Path>  (27) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (27) 
208refs.maegz

>  <i_m_Source_File_Index>  (27) 
171

>  <s_pdb_PDB_ID>  (27) 
1QZ5

>  <r_pdb_PDB_R>  (27) 
0.169

>  <r_pdb_PDB_Rfree>  (27) 
0.187

>  <r_pdb_PDB_RESOLUTION>  (27) 
1.45

>  <s_m_Molecular_formula>  (27) 
C48H71N5O14

>  <r_m_Molecular_weight>  (27) 
942.12617

>  <i_m_Number_of_heavy_atoms>  (27) 
67

>  <i_m_Number_of_atoms>  (27) 
138

>  <s_user_Group>  (27) 
Example PDB

>  <s_user_Preparation>  (27) 
reference

>  <s_user_Primary_PMID>  (27) 
14578936                                                     

>  <s_user_Primary_DOI>  (27) 
10.1038/NSB1006      

>  <s_user_Unique_SMILES>  (27) 
O=CN(C)\C=C\[C@@H](C)[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@@H](OC)C[C@@H]([C@H](C)[C@@H](OC)C\C=C\c1nc(co1)-c(n2)oc3)OC(=O)C[C@@H](OC(=O)N)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](OC)c(co4)nc4-c23

>  <s_user_Source>  (27) 
PDB

>  <s_user_InChI1S_Key>  (27) 
InChIKey=VDALFVIVHBKWES-NODZMMCWSA-N

>  <s_user_Sample>  (27) 
TEST

>  <s_user_Name>  (27) 
kabiramide C

>  <s_m_subgroup_title>  (27) 
208refs

>  <s_m_subgroupid>  (27) 
208refs

>  <b_m_subgroup_collapsed>  (27) 
0

$$$$
1QZ6
     RDKit          3D

 61 64  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <s_m_entry_id>  (28) 
1082

>  <s_m_entry_name>  (28) 
1qz6.1

>  <s_pdb_PDB_TITLE>  (28) 
STRUCTURE OF RABBIT ACTIN IN COMPLEX WITH JASPISAMIDE A

>  <s_m_Source_Path>  (28) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (28) 
208refs.maegz

>  <i_m_Source_File_Index>  (28) 
172

>  <s_pdb_PDB_ID>  (28) 
1QZ6

>  <r_pdb_PDB_R>  (28) 
0.165

>  <r_pdb_PDB_Rfree>  (28) 
0.197

>  <r_pdb_PDB_RESOLUTION>  (28) 
1.6

>  <s_m_Molecular_formula>  (28) 
C44H62N4O13

>  <r_m_Molecular_weight>  (28) 
855.00374

>  <i_m_Number_of_heavy_atoms>  (28) 
61

>  <i_m_Number_of_atoms>  (28) 
123

>  <s_user_Group>  (28) 
Example PDB

>  <s_user_Preparation>  (28) 
reference

>  <s_user_Primary_PMID>  (28) 
14578936                                                     

>  <s_user_Primary_DOI>  (28) 
10.1038/NSB1006      

>  <s_user_Unique_SMILES>  (28) 
O=CN(C)\C=C\C[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@@H](OC)C[C@@H]([C@H](C)CC\C=C\c1nc(co1)-c(n2)oc3)OC(=O)C[C@@H](O)C[C@H](O)CC(=O)[C@H](C)[C@H](OC)c(co4)nc4-c23

>  <s_user_Source>  (28) 
PDB

>  <s_user_InChI1S_Key>  (28) 
InChIKey=ZFFIZZXYOLCUDD-RZKNNNBGSA-N

>  <s_user_Sample>  (28) 
TRAIN

>  <s_user_Name>  (28) 
jaspisamide A

>  <s_m_subgroup_title>  (28) 
208refs

>  <s_m_subgroupid>  (28) 
208refs

>  <b_m_subgroup_collapsed>  (28) 
0

$$$$
1S22
     RDKit          3D

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>  <s_m_entry_id>  (29) 
1083

>  <s_m_entry_name>  (29) 
1s22.1

>  <s_pdb_PDB_TITLE>  (29) 
ABSOLUTE STEREOCHEMISTRY OF ULAPUALIDE A

>  <s_m_Source_Path>  (29) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (29) 
208refs.maegz

>  <i_m_Source_File_Index>  (29) 
173

>  <s_pdb_PDB_ID>  (29) 
1S22

>  <r_pdb_PDB_R>  (29) 
0.152

>  <r_pdb_PDB_Rfree>  (29) 
0.179

>  <r_pdb_PDB_RESOLUTION>  (29) 
1.6

>  <s_m_Molecular_formula>  (29) 
C37H49N3O10

>  <r_m_Molecular_weight>  (29) 
695.81718

>  <i_m_Number_of_heavy_atoms>  (29) 
50

>  <i_m_Number_of_atoms>  (29) 
99

>  <s_user_Group>  (29) 
Example PDB

>  <s_user_Preparation>  (29) 
reference

>  <s_user_Primary_PMID>  (29) 
14961632                                                     

>  <s_user_Primary_DOI>  (29) 
10.1021/OL036458Y      

>  <s_user_Unique_SMILES>  (29) 
c1oc(n2)-c(co3)nc3/C=C/C[C@H](OC)[C@@H](C)[C@H](C[C@H](OC)[C@@H](C)CCC(=O)CC)OC(=O)C[C@@H](O)/C=C/CC(=O)C[C@H](C)c(co4)nc4-c12

>  <s_user_Source>  (29) 
PDB

>  <s_user_InChI1S_Key>  (29) 
InChIKey=GCXYNAMEICOJSD-PIOOLNQISA-N

>  <s_user_Sample>  (29) 
TEST

>  <s_user_Name>  (29) 
ulapualide A-like

>  <s_user_Microstate_Comment>  (29) 
truncated at a.n 50

>  <s_m_subgroup_title>  (29) 
208refs

>  <s_m_subgroupid>  (29) 
208refs

>  <b_m_subgroup_collapsed>  (29) 
0

$$$$
1SKX
     RDKit          3D

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>  <s_m_entry_id>  (30) 
1084

>  <s_m_entry_name>  (30) 
1skx.1

>  <s_pdb_PDB_TITLE>  (30) 
STRUCTURAL DISORDER IN THE COMPLEX OF HUMAN PXR AND THE MACROLIDE ANTIBIOTIC RIFAMPICIN

>  <s_m_Source_Path>  (30) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (30) 
208refs.maegz

>  <i_m_Source_File_Index>  (30) 
174

>  <s_pdb_PDB_ID>  (30) 
1SKX

>  <r_pdb_PDB_R>  (30) 
0.218

>  <r_pdb_PDB_Rfree>  (30) 
0.266

>  <r_pdb_PDB_RESOLUTION>  (30) 
2.8

>  <s_m_Molecular_formula>  (30) 
C38H49N1O12

>  <r_m_Molecular_weight>  (30) 
711.81373

>  <i_m_Number_of_heavy_atoms>  (30) 
51

>  <i_m_Number_of_atoms>  (30) 
100

>  <s_user_Group>  (30) 
Example PDB

>  <s_user_Preparation>  (30) 
reference

>  <s_user_Primary_PMID>  (30) 
15705662                                                     

>  <s_user_Primary_DOI>  (30) 
10.1210/ME.2004-0346      

>  <s_user_Unique_SMILES>  (30) 
O1\C=C\[C@H](OC)[C@@H](C)[C@@H](OC(=O)C)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(\C)C(=O)Nc(c2O)c(C)c(O)c3c2c(O)c(C)c(O4)c3C(=O)[C@@]14C

>  <s_user_Source>  (30) 
PDB

>  <s_user_InChI1S_Key>  (30) 
InChIKey=QRFUATLTDNBYBB-BUWHEUOSSA-N

>  <s_user_Sample>  (30) 
TEST

>  <s_user_Name>  (30) 
Rifampicin-like

>  <s_user_Microstate_Comment>  (30) 
truncated at a.n 38

>  <s_m_subgroup_title>  (30) 
208refs

>  <s_m_subgroupid>  (30) 
208refs

>  <b_m_subgroup_collapsed>  (30) 
0

$$$$
1TPS
     RDKit          3D

 72 74  0  0  1  0  0  0  0  0999 V2000
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   23.4920    0.4240   35.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7640   -0.0100   31.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9850    0.3800   30.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9300    1.1170   30.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.0010    0.1170   32.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2220    1.8980   30.4860 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1200    2.8970   29.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0950    4.0480   29.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3620    5.3090   29.7150 N   0  0  0  0  0  0  0  0  0  0  0  0
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   24.3920    8.6190   30.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9420   -0.3600   33.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
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   24.4890   -0.4150   37.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9780    4.2270   37.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3760    4.0160   38.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0400    4.3600   38.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3030    4.9200   37.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9940    5.3040   37.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8880    5.1360   36.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2150    4.7890   36.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3470    1.5860   38.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5360    0.3760   36.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3640    0.1840   37.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3790    1.6710   35.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2820   -2.2590   33.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7160   -2.6380   35.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9750   -1.5760   36.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3930   -1.4680   36.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0220    0.8990   28.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5990    2.0650   27.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2920    2.0710   26.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4860    3.7790   24.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8130    3.0220   23.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
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   28.1740    4.7360   29.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9420    5.1880   27.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9590    5.9770   31.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7010    7.2020   29.3670 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2710    8.2920   29.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4760    9.2450   28.8840 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8690   10.5700   28.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3810    9.3390   30.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  1 19  1  0
  1 27  2  0
  2  3  1  0
  2 28  1  0
  3  4  1  0
  4  5  1  0
  4 31  2  0
  5  6  1  0
  5 36  1  0
  6  7  1  0
  6 44  1  0
  7  8  1  0
  7 32  2  0
  8  9  1  0
  8 45  1  0
  9 10  1  0
  9 51  1  0
 10 11  1  0
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 15 16  1  0
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 36 37  1  0
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 62 63  1  0
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 63 65  1  0
 68 69  1  0
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 69 72  1  0
M  CHG  2  58   1  72  -1
M  END
>  <s_m_entry_id>  (31) 
1085

>  <s_m_entry_name>  (31) 
1tps.1

>  <s_pdb_PDB_TITLE>  (31) 
ATOMIC STRUCTURE OF THE TRYPSIN-A90720A COMPLEX: A UNIFIED APPROACH TO STRUCTURE AND FUNCTION

>  <s_m_Source_Path>  (31) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (31) 
208refs.maegz

>  <i_m_Source_File_Index>  (31) 
175

>  <s_pdb_PDB_ID>  (31) 
1TPS

>  <r_pdb_PDB_R>  (31) 
0.162

>  <r_pdb_PDB_Rfree>  (31) 
0.197

>  <r_pdb_PDB_RESOLUTION>  (31) 
1.9

>  <s_m_Molecular_formula>  (31) 
C45H72N10O16S1

>  <r_m_Molecular_weight>  (31) 
1041.19699

>  <i_m_Number_of_heavy_atoms>  (31) 
72

>  <i_m_Number_of_atoms>  (31) 
144

>  <s_user_Group>  (31) 
Example PDB

>  <s_user_Preparation>  (31) 
reference

>  <s_user_Primary_PMID>  (31) 
9383379                                                      

>  <s_user_Primary_DOI>  (31) 
10.1016/1074-5521(94)90049-3     

>  <s_user_Unique_SMILES>  (31) 
[O-]S(=O)(=O)OC[C@@H](O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(N)=[NH2+])[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CC(C)C)N(C(=O)[C@@H]13)[C@H](O)CC3

>  <s_user_Source>  (31) 
PDB

>  <s_user_InChI1S_Key>  (31) 
InChIKey=VVBXXVAFSPEIJQ-CNCNYOROSA-N

>  <s_user_Sample>  (31) 
TRAIN

>  <s_user_Name>  (31) 
A90720A

>  <s_m_subgroup_title>  (31) 
208refs

>  <s_m_subgroupid>  (31) 
208refs

>  <b_m_subgroup_collapsed>  (31) 
0

$$$$
1WAW_conf1
     RDKit          3D

 48 51  0  0  1  0  0  0  0  0999 V2000
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  1  3  2  0
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  1 15  1  0
  2  4  1  0
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M  CHG  2  14   1  41  -1
M  END
>  <i_m_stars>  (32) 
3

>  <s_m_entry_id>  (32) 
1058

>  <s_m_entry_name>  (32) 
208refs.148

>  <s_m_Source_Path>  (32) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (32) 
208refs.maegz

>  <i_m_Source_File_Index>  (32) 
148

>  <r_lp_tautomer_probability>  (32) 
0.499999999999999

>  <r_epik_Ionization_Penalty>  (32) 
  0.3522

>  <r_epik_Ionization_Penalty_Charging>  (32) 
  0.3522

>  <r_epik_Ionization_Penalty_Neutral>  (32) 
  0.0001

>  <r_epik_State_Penalty>  (32) 
  0.6509

>  <i_epik_Tot_Q>  (32) 
0

>  <i_lp_mmshare_version>  (32) 
32003

>  <r_pdb_PDB_RESOLUTION>  (32) 
1.75

>  <r_pdb_PDB_EXPDTA_PH>  (32) 
4.6

>  <s_user_comment>  (32) 
Paired zwitterion among side chains. Valence wrong on succimide? converted to alcohol. His is protonated

>  <r_f3d_energy>  (32) 
120.784219700698

>  <s_epik_Chemistry_Notes>  (32) 
This compound has an imine and may undergo hydrolysis. This compound contains an acetal/aminal-like group ( X-CH(R)-Y where X, Y are N, S, or O) that may be acid/base labile, releasing an aldehyde.

>  <s_user_Group>  (32) 
A1

>  <s_user_mc_backbone_quality>  (32) 
A

>  <s_user_overall_b-factors>  (32) 
A

>  <s_user_ligand_name>  (32) 
argadom

>  <s_user_rep>  (32) 
1

>  <s_m_subgroup_title>  (32) 
208refs

>  <s_m_subgroupid>  (32) 
208refs

>  <b_m_subgroup_collapsed>  (32) 
0

$$$$
1WUA
     RDKit          3D

 76 76  0  0  1  0  0  0  0  0999 V2000
   14.2270   54.3824   44.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4870   54.5094   42.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310   54.3614   41.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0320   54.5504   42.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6080   53.4184   43.2923 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0370   53.7384   44.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5160   53.0574   41.2033 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7150   51.8744   42.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5790   53.0754   40.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8460   54.7824   42.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8290   54.9884   43.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7670   56.0054   42.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0830   57.3484   42.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5950   58.2644   43.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1000   59.6014   43.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3000   60.7014   44.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5540   61.9344   44.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6540   62.3214   43.9813 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9880   62.6024   45.8853 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5060   53.6624   43.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1200   53.0274   42.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5720   53.7434   45.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1570   52.4374   45.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0840   54.3144   46.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2090   54.2174   47.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7950   53.6344   46.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3510   54.0494   48.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0180   55.5384   48.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6090   55.7254   49.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4530   57.0794   50.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9590   55.9834   47.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6420   55.2554   47.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2140   56.9914   46.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2520   57.5134   45.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9890   59.0104   45.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2790   59.5694   44.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1930   59.2164   47.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8170   60.6564   47.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0060   60.5984   48.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2620   61.7844   48.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0480   61.4964   47.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2090   62.7084   47.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4380   63.5454   47.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3480   63.8214   46.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4770   64.8224   46.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4260   64.3074   47.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2320   65.1844   45.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3230   65.7954   44.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4510   66.1134   45.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2580   66.2094   44.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0620   67.5074   45.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2640   68.2614   46.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9430   69.7384   46.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8360   69.8664   47.6153 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6290   70.4254   47.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4860   70.6974   47.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0370   69.3424   48.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4280   71.4574   47.2543 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5040   70.6054   46.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6390   72.2684   48.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5610   70.6304   45.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1320   70.5014   47.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3350   70.2174   48.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0010   72.0074   47.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9340   72.1444   45.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8640   72.9044   45.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0760   73.4624   45.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8500   72.9324   43.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1810   72.8384   47.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0100   74.3034   47.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5100   72.2894   47.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4830   71.9754   47.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6420   71.4774   47.6063 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9760   71.2334   46.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4500   71.1684   48.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5440   70.6204   48.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  3  7  1  0
  4  5  1  0
  5  6  1  0
  7  8  1  0
  7  9  1  0
 10 11  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 44  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 31  1  0
 29 30  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 41  1  0
 39 40  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 62  1  0
 54 55  1  0
 55 56  1  0
 55 61  2  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 69  1  0
 65 66  1  0
 66 67  2  0
 66 68  1  0
 69 70  1  0
 69 71  1  0
 71 72  2  0
 72 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  2  0
M  CHG  2   7   1  58   1
M  END
>  <s_m_entry_id>  (33) 
1086

>  <s_m_entry_name>  (33) 
1wua.1

>  <s_pdb_PDB_TITLE>  (33) 
THE STRUCTURE OF APLYRONINE A-ACTIN COMPLEX

>  <s_m_Source_Path>  (33) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (33) 
208refs.maegz

>  <i_m_Source_File_Index>  (33) 
176

>  <s_pdb_PDB_ID>  (33) 
1WUA

>  <r_pdb_PDB_R>  (33) 
0.151

>  <r_pdb_PDB_Rfree>  (33) 
0.176

>  <r_pdb_PDB_RESOLUTION>  (33) 
1.45

>  <s_m_Molecular_formula>  (33) 
C59H103N3O14

>  <r_m_Molecular_weight>  (33) 
1078.49046

>  <i_m_Number_of_heavy_atoms>  (33) 
76

>  <i_m_Number_of_atoms>  (33) 
179

>  <s_user_Group>  (33) 
Example PDB

>  <s_user_Preparation>  (33) 
reference

>  <s_user_Primary_PMID>  (33) 
16406066                                                     

>  <s_user_Primary_DOI>  (33) 
10.1016/J.JMB.2005.12.031     

>  <s_user_Unique_SMILES>  (33) 
CO[C@H]1CC[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(=O)[C@@H]([NH+](C)C)COC)C\C=C\C=C\C(=O)O[C@@H](C\C=C\[C@H](OC)C[C@H](C)C/C=C1\C)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)[NH+](C)C)[C@H](C)[C@H](OC(=O)C)[C@H](C)/C=C/N(C=O)C

>  <s_user_Source>  (33) 
PDB

>  <s_user_InChI1S_Key>  (33) 
InChIKey=JMXMEKJLQWJRHY-GDEZZODWSA-N

>  <s_user_Sample>  (33) 
TRAIN

>  <s_user_Name>  (33) 
Aplyronine A

>  <s_user_Microstate_Comment>  (33) 
both n,n-dimethyls are solvent exposed

>  <s_m_subgroup_title>  (33) 
208refs

>  <s_m_subgroupid>  (33) 
208refs

>  <b_m_subgroup_collapsed>  (33) 
0

$$$$
1XS7
     RDKit          3D

 52 53  0  0  1  0  0  0  0  0999 V2000
   51.1340   21.9440  105.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4370   21.5240  105.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4760   22.1680  103.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6040   19.9750  105.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.9490   23.4400  106.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   51.6050   24.3760  106.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.2220   25.5500  106.8670 O   0  0  0  0  0  0  0  0  0  0  0  0
   52.6070   24.0220  107.9090 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.8920   24.6710  107.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.0260   21.3160  107.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.9670   21.0430  108.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   49.7720   21.1330  107.8500 N   0  0  0  0  0  0  0  0  0  0  0  0
   49.3790   19.9010  108.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.9820   20.0990  110.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1510   20.5130  110.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.9040   21.1390  111.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.4480   20.1180  110.6110 N   0  0  0  0  0  0  0  0  0  0  0  0
   48.1710   19.2970  107.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.1380   19.9670  107.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.6780   24.4640  109.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.7770   22.9740  109.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.6010   22.4770  110.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.7610   20.9810  110.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6040   20.4500  111.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3780   17.9820  107.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
   47.3550   17.2190  106.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6740   16.1670  107.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5090   15.8990  108.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.9670   16.5480  105.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.6840   17.5140  104.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7420   18.6130  103.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.2680   16.7410  102.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2510   16.6630  107.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6990   16.6760  109.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5330   17.4860  110.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2550   17.2490  109.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0300   18.4640  109.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2310   16.2660  109.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.7380   16.5220  109.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9290   15.1880  108.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2870   17.2560  110.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7410   16.9340  111.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.3700   14.4800  107.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4280   15.4120  108.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3510   18.2790  110.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7740   19.1170  111.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2260   20.4530  110.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8190   20.6780  110.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3350   21.9450  109.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2600   23.0130  109.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6620   22.8060  109.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1320   21.5440  110.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  5  1  0
  1 10  1  0
  2  3  1  0
  2  4  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 20  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 24  1  0
 18 19  2  0
 18 25  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 26 27  1  0
 26 29  1  0
 27 28  1  0
 27 33  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 40 43  1  0
 40 44  1  0
 41 42  2  0
 41 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 52  1  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
M  END
>  <s_m_entry_id>  (34) 
1087

>  <s_m_entry_name>  (34) 
1xs7.1

>  <s_pdb_PDB_TITLE>  (34) 
CRYSTAL STRUCTURE OF A CYCLOAMIDE-URETHANE-DERIVED NOVEL INHIBITOR BOUND TO HUMAN BRAIN MEMAPSIN 2 (BETA-SECRETASE).

>  <s_m_Source_Path>  (34) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (34) 
208refs.maegz

>  <i_m_Source_File_Index>  (34) 
177

>  <s_pdb_PDB_ID>  (34) 
1XS7

>  <r_pdb_PDB_RESOLUTION>  (34) 
2.8

>  <s_m_Molecular_formula>  (34) 
C38H62N6O8

>  <r_m_Molecular_weight>  (34) 
730.95324

>  <i_m_Number_of_heavy_atoms>  (34) 
52

>  <i_m_Number_of_atoms>  (34) 
114

>  <s_user_Group>  (34) 
BACE

>  <s_user_Preparation>  (34) 
reference

>  <s_user_Primary_PMID>  (34) 
15582402                                                     

>  <s_user_Primary_DOI>  (34) 
10.1016/J.BMCL.2004.10.084     

>  <s_user_Unique_SMILES>  (34) 
c1ccccc1CNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](N2)CC(=O)NCCCCCCOC(=O)N[C@H](C2=O)C(C)C

>  <s_user_Source>  (34) 
PDB

>  <s_user_InChI1S_Key>  (34) 
InChIKey=QJAPFAZHNSZLJE-CWURXVSKSA-N

>  <s_user_Sample>  (34) 
TRAIN

>  <s_user_Microstate_Comment>  (34) 
cis-carbamate

>  <s_m_subgroup_title>  (34) 
208refs

>  <s_m_subgroupid>  (34) 
208refs

>  <b_m_subgroup_collapsed>  (34) 
0

$$$$
1XVR-D_conf1
     RDKit          3D

 77 82  0  0  1  0  0  0  0  0999 V2000
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    5.7728   -0.6532    2.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263   -1.6604    2.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2658   -1.0276    4.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906   -1.2287    6.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1 64  1  0
  2  3  1  0
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  3  4  2  0
  3  7  1  0
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M  END
>  <i_m_stars>  (35) 
3

>  <s_m_entry_id>  (35) 
1051

>  <s_m_entry_name>  (35) 
208refs.141

>  <s_m_Source_Path>  (35) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (35) 
208refs.maegz

>  <i_m_Source_File_Index>  (35) 
141

>  <r_lp_tautomer_probability>  (35) 
1

>  <r_epik_Ionization_Penalty>  (35) 
  0.0010

>  <r_epik_Ionization_Penalty_Charging>  (35) 
  0.0000

>  <r_epik_Ionization_Penalty_Neutral>  (35) 
  0.0010

>  <r_epik_State_Penalty>  (35) 
  0.0000

>  <i_epik_Tot_Q>  (35) 
0

>  <i_lp_mmshare_version>  (35) 
32003

>  <r_pdb_PDB_RESOLUTION>  (35) 
1.4

>  <r_pdb_PDB_EXPDTA_PH>  (35) 
6

>  <s_user_comment>  (35) 
good

>  <r_f3d_energy>  (35) 
1024.17084810026

>  <s_epik_Chemistry_Notes>  (35) 
This compound has an ester and may undergo hydrolysis at high or low pH. This compound contains an acetal/aminal-like group ( X-CH(R)-Y where X, Y are N, S, or O) that may be acid/base labile, releasing an aldehyde.

>  <s_user_Group>  (35) 
A1

>  <s_user_mc_backbone_quality>  (35) 
A

>  <s_user_overall_b-factors>  (35) 
A

>  <s_user_ligand_name>  (35) 
ECHINOMYCIN 

>  <s_user_mc_bb_conf_conserved>  (35) 
A

>  <s_user_rep>  (35) 
1

>  <s_m_subgroup_title>  (35) 
208refs

>  <s_m_subgroupid>  (35) 
208refs

>  <b_m_subgroup_collapsed>  (35) 
0

$$$$
1YET
     RDKit          3D

 40 41  0  0  1  0  0  0  0  0999 V2000
   14.1283   57.8146   48.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2823   61.4166   43.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6613   64.0866   43.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303   65.5476   42.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6363   65.3256   45.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0983   62.5386   44.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9383   63.9846   49.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3353   64.2876   49.8482 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8053   59.3556   48.7152 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2823   59.6426   49.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4223   65.6176   42.8422 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9103   58.6856   48.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5713   58.7306   47.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4063   59.8236   46.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9863   60.0046   44.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5493   60.8646   44.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023   61.8086   44.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9673   63.9236   44.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0993   64.3716   44.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6253   64.4666   44.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8363   63.0146   44.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8913   62.8276   46.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0563   61.3716   46.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8553   61.2216   48.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4753   61.6136   48.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0523   62.8456   49.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6663   63.1366   49.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5473   60.2676   42.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.6333   63.9886   46.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1723   66.5276   44.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0933   62.3496   42.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1453   60.4616   46.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3153   63.9786   49.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0
  2 17  1  0
  2 34  1  0
  3 18  1  0
  3 35  1  0
  4 35  2  0
  5 22  1  0
  6 23  1  0
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 31 32  1  0
M  END
>  <s_m_entry_id>  (36) 
1088

>  <s_m_entry_name>  (36) 
1yet.1

>  <s_pdb_PDB_TITLE>  (36) 
GELDANAMYCIN BOUND TO THE HSP90 GELDANAMYCIN-BINDING DOMAIN

>  <s_m_Source_Path>  (36) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (36) 
208refs.maegz

>  <i_m_Source_File_Index>  (36) 
178

>  <s_pdb_PDB_ID>  (36) 
1YET

>  <r_pdb_PDB_R>  (36) 
0.193

>  <r_pdb_PDB_RESOLUTION>  (36) 
1.9

>  <s_m_Molecular_formula>  (36) 
C29H40N2O9

>  <r_m_Molecular_weight>  (36) 
560.65015

>  <i_m_Number_of_heavy_atoms>  (36) 
40

>  <i_m_Number_of_atoms>  (36) 
80

>  <s_user_Group>  (36) 
Example PDB

>  <s_user_Preparation>  (36) 
reference

>  <s_user_Primary_PMID>  (36) 
9108479                                                      

>  <s_user_Primary_DOI>  (36) 
10.1016/S0092-8674(00)80203-2    

>  <s_user_Unique_SMILES>  (36) 
C[C@H](C1)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(=O)N)[C@@H](OC)\C=C/C=C(\C)C(=O)NC(C2=O)=CC(=O)C(=C12)OC

>  <s_user_Source>  (36) 
PDB

>  <s_user_InChI1S_Key>  (36) 
InChIKey=QTQAWLPCGQOSGP-KSRBKZBZSA-N

>  <s_user_Sample>  (36) 
TRAIN

>  <s_user_Name>  (36) 
Geldanamycin

>  <s_user_Microstate_Comment>  (36) 
cis-amide

>  <s_m_subgroup_title>  (36) 
208refs

>  <s_m_subgroupid>  (36) 
208refs

>  <b_m_subgroup_collapsed>  (36) 
0

$$$$
1YND
     RDKit          3D

 78 82  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <s_m_entry_id>  (37) 
1089

>  <s_m_entry_name>  (37) 
1ynd.1

>  <s_pdb_PDB_TITLE>  (37) 
STRUCTURE OF HUMAN CYCLOPHILIN A IN COMPLEX WITH THE NOVEL IMMUNOSUPPRESSANT SANGLIFEHRIN A AT 1.6A RESOLUTION

>  <s_m_Source_Path>  (37) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (37) 
208refs.maegz

>  <i_m_Source_File_Index>  (37) 
179

>  <s_pdb_PDB_ID>  (37) 
1YND

>  <r_pdb_PDB_R>  (37) 
0.163

>  <r_pdb_PDB_Rfree>  (37) 
0.185

>  <r_pdb_PDB_RESOLUTION>  (37) 
1.6

>  <s_m_Molecular_formula>  (37) 
C60H93N5O13

>  <r_m_Molecular_weight>  (37) 
1092.43591

>  <i_m_Number_of_heavy_atoms>  (37) 
78

>  <i_m_Number_of_atoms>  (37) 
171

>  <s_user_Group>  (37) 
Example PDB

>  <s_user_Preparation>  (37) 
reference

>  <s_user_Primary_PMID>  (37) 
15772070                                                     

>  <s_user_Primary_DOI>  (37) 
10.1074/JBC.M501623200     

>  <s_user_Unique_SMILES>  (37) 
CC[C@H](C(=O)N1)C[C@H](C)[C@@]12[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O2)C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H](OC3=O)C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(=O)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)N(N4)CCC[C@@H]34)Cc5cc(O)ccc5

>  <s_user_Source>  (37) 
PDB

>  <s_user_InChI1S_Key>  (37) 
InChIKey=ONJZYZYZIKTIEG-CFBQITSMSA-N

>  <s_user_Sample>  (37) 
TRAIN

>  <s_user_Name>  (37) 
Sanglifehrin-like

>  <s_m_subgroup_title>  (37) 
208refs

>  <s_m_subgroupid>  (37) 
208refs

>  <b_m_subgroup_collapsed>  (37) 
0

$$$$
1YXQ
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M  END
>  <s_m_entry_id>  (38) 
1090

>  <s_m_entry_name>  (38) 
1yxq.1

>  <s_pdb_PDB_TITLE>  (38) 
CRYSTAL STRUCTURE OF ACTIN IN COMPLEX WITH SWINHOLIDE A

>  <s_m_Source_Path>  (38) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (38) 
208refs.maegz

>  <i_m_Source_File_Index>  (38) 
180

>  <s_pdb_PDB_ID>  (38) 
1YXQ

>  <r_pdb_PDB_R>  (38) 
0.184

>  <r_pdb_PDB_Rfree>  (38) 
0.219

>  <r_pdb_PDB_RESOLUTION>  (38) 
2.01

>  <s_m_Molecular_formula>  (38) 
C78H134O20

>  <r_m_Molecular_weight>  (38) 
1391.92568

>  <i_m_Number_of_heavy_atoms>  (38) 
98

>  <i_m_Number_of_atoms>  (38) 
232

>  <s_user_Group>  (38) 
Example PDB

>  <s_user_Preparation>  (38) 
reference

>  <s_user_Primary_PMID>  (38) 
15797212                                                     

>  <s_user_Primary_DOI>  (38) 
10.1016/J.CHEMBIOL.2005.02.011    

>  <s_user_Unique_SMILES>  (38) 
[C@H]12C=CC[C@H](O2)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]3C[C@H](OC)C[C@@H](O3)C)OC(=O)\C=C\C(\C)=C/C[C@@H](O)C[C@@H]4CCC[C@H](O4)C[C@H](OC)[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](C)[C@H](OC(=O)\C=C\C(\C)=C\C[C@@H](C1)O)[C@@H](C)[C@@H](O)[C@H](C)CC[C@H]5C[C@H](OC)C[C@@H](O5)C

>  <s_user_Source>  (38) 
PDB

>  <s_user_InChI1S_Key>  (38) 
InChIKey=UGBUZQQTHCSPSJ-CYRVCNPLSA-N

>  <s_user_Sample>  (38) 
TRAIN

>  <s_m_subgroup_title>  (38) 
208refs

>  <s_m_subgroupid>  (38) 
208refs

>  <b_m_subgroup_collapsed>  (38) 
0

$$$$
2ASM
     RDKit          3D

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M  END
>  <s_m_entry_id>  (39) 
1091

>  <s_m_entry_name>  (39) 
2asm.1

>  <s_pdb_PDB_TITLE>  (39) 
STRUCTURE OF RABBIT ACTIN IN COMPLEX WITH REIDISPONGIOLIDE A

>  <s_m_Source_Path>  (39) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (39) 
208refs.maegz

>  <i_m_Source_File_Index>  (39) 
181

>  <s_pdb_PDB_ID>  (39) 
2ASM

>  <r_pdb_PDB_R>  (39) 
0.164

>  <r_pdb_PDB_Rfree>  (39) 
0.189

>  <r_pdb_PDB_RESOLUTION>  (39) 
1.6

>  <s_m_Molecular_formula>  (39) 
C54H87N1O13

>  <r_m_Molecular_weight>  (39) 
958.29439

>  <i_m_Number_of_heavy_atoms>  (39) 
68

>  <i_m_Number_of_atoms>  (39) 
155

>  <s_user_Group>  (39) 
Example PDB

>  <s_user_Preparation>  (39) 
reference

>  <s_user_Primary_PMID>  (39) 
16192358                                                     

>  <s_user_Primary_DOI>  (39) 
10.1073/PNAS.0502089102     

>  <s_user_Unique_SMILES>  (39) 
O=CN(C)\C=C\C[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@@H](OC(=O)/C=C/C=C(\C)C[C@H](C1)OC)[C@@H](C)/C=C/[C@H](OC)C[C@H](OC)[C@@H](C)/C=C/[C@@H](OC)C[C@H](OC)[C@@H](C)[C@@H](C2)OC(=O)C=C12

>  <s_user_Source>  (39) 
PDB

>  <s_user_InChI1S_Key>  (39) 
InChIKey=LOYDTENNTZZQJM-DIUYYEMASA-N

>  <s_user_Sample>  (39) 
TEST

>  <s_user_Name>  (39) 
Reidispongiolide A

>  <s_m_subgroup_title>  (39) 
208refs

>  <s_m_subgroupid>  (39) 
208refs

>  <b_m_subgroup_collapsed>  (39) 
0

$$$$
2ASO
     RDKit          3D

 68 69  0  0  1  0  0  0  0  0999 V2000
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   20.4819   62.3714   48.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2559   61.4304   51.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9959   62.6844   51.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9869   60.8034   50.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.0909   58.5484   50.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7639   59.2194   47.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4239   60.3554   45.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0679   60.4464   44.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2059   61.5534   43.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3779   61.1734   43.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3299   62.2154   42.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1049   63.0844   42.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5369   60.6034   42.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2339   60.7894   41.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8319   59.4944   40.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4729   58.4534   40.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4359   59.7064   40.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3779   58.6964   40.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7699   59.4684   38.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319   60.4354   38.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5079   59.9684   36.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3949   59.6254   37.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449   61.0504   37.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6269   61.1654   38.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9569   62.4754   38.5902 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7409   62.3404   39.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   63.3274   39.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <s_m_entry_id>  (40) 
1092

>  <s_m_entry_name>  (40) 
2aso.1

>  <s_pdb_PDB_TITLE>  (40) 
STRUCTURE OF RABBIT ACTIN IN COMPLEX WITH SPHINXOLIDE B

>  <s_m_Source_Path>  (40) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (40) 
208refs.maegz

>  <i_m_Source_File_Index>  (40) 
182

>  <s_pdb_PDB_ID>  (40) 
2ASO

>  <r_pdb_PDB_R>  (40) 
0.173

>  <r_pdb_PDB_Rfree>  (40) 
0.213

>  <r_pdb_PDB_RESOLUTION>  (40) 
1.7

>  <s_m_Molecular_formula>  (40) 
C53H85N1O14

>  <r_m_Molecular_weight>  (40) 
960.2667

>  <i_m_Number_of_heavy_atoms>  (40) 
68

>  <i_m_Number_of_atoms>  (40) 
153

>  <s_user_Group>  (40) 
Example PDB

>  <s_user_Preparation>  (40) 
reference

>  <s_user_Primary_PMID>  (40) 
16192358                                                     

>  <s_user_Primary_DOI>  (40) 
10.1073/PNAS.0502089102     

>  <s_user_Unique_SMILES>  (40) 
O=CN(C)\C=C\C[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@@H](OC(=O)\C=C/C=C(\C)C[C@H](C1)OC)[C@@H](C)/C=C/[C@H](OC)C[C@H](O)[C@@H](C)/C=C/[C@@H](OC)C[C@H](OC)[C@@H](C)[C@@H]([C@H]2O)OC(=O)C=C12

>  <s_user_Source>  (40) 
PDB

>  <s_user_InChI1S_Key>  (40) 
InChIKey=MINVLQAHLUCDIO-WUYLRMRFSA-N

>  <s_user_Sample>  (40) 
TRAIN

>  <s_user_Name>  (40) 
Sphinxolide B

>  <s_m_subgroup_title>  (40) 
208refs

>  <s_m_subgroupid>  (40) 
208refs

>  <b_m_subgroup_collapsed>  (40) 
0

$$$$
2ASP
     RDKit          3D

 63 64  0  0  1  0  0  0  0  0999 V2000
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   15.7697   62.7560   45.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0727   56.4200   49.8401 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5897   56.5200   51.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4907   55.8980   50.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8787   56.4110   50.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7597   55.8300   49.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1537   56.3230   49.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9567   55.8230   48.4471 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2437   57.6440   50.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7457   57.8350   51.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5407   57.4280   49.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4357   60.0110   52.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2017   59.2810   53.6191 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7037   61.4640   52.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3577   62.4560   51.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0367   63.6810   52.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1117   64.7200   51.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8027   62.6210   51.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1467   62.3240   50.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6277   62.4620   50.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9997   61.1140   50.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1517   63.4810   49.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7237   63.6110   49.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7467   64.8340   49.9301 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8137   67.1670   49.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9817   65.9040   46.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8167   63.3950   42.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4287   63.7170   41.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5217   62.6260   41.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5587   63.2670   40.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0017   62.0420   39.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5797   64.5150   39.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4297   64.2700   38.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6957   65.6300   37.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3867   66.7010   38.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4457   65.2990   36.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367   66.3570   36.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5257   65.5480   35.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4177   64.6880   35.5701 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2457   65.1850   34.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2627   65.0460   34.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9217   63.6390   34.0861 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
  3 45  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 60 61  1  0
 62 63  1  0
M  END
>  <s_m_entry_id>  (41) 
1093

>  <s_m_entry_name>  (41) 
2asp.1

>  <s_pdb_PDB_TITLE>  (41) 
STRUCTURE OF RABBIT ACTIN IN COMPLEX WITH REIDISPONGIOLIDE C

>  <s_m_Source_Path>  (41) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (41) 
208refs.maegz

>  <i_m_Source_File_Index>  (41) 
183

>  <s_pdb_PDB_ID>  (41) 
2ASP

>  <r_pdb_PDB_R>  (41) 
0.163

>  <r_pdb_PDB_Rfree>  (41) 
0.193

>  <r_pdb_PDB_RESOLUTION>  (41) 
1.64

>  <s_m_Molecular_formula>  (41) 
C51H84O12

>  <r_m_Molecular_weight>  (41) 
889.23093

>  <i_m_Number_of_heavy_atoms>  (41) 
63

>  <i_m_Number_of_atoms>  (41) 
147

>  <s_user_Group>  (41) 
Example PDB

>  <s_user_Preparation>  (41) 
reference

>  <s_user_Primary_PMID>  (41) 
16192358                                                     

>  <s_user_Primary_DOI>  (41) 
10.1073/PNAS.0502089102     

>  <s_user_Unique_SMILES>  (41) 
CC[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@@H](OC(=O)/C=C/C=C(\C)C[C@H](C1)OC)[C@@H](C)/C=C/[C@H](OC)C[C@H](OC)[C@@H](C)/C=C/[C@@H](OC)C[C@H](OC)[C@@H](C)[C@@H](C2)OC(=O)C=C12

>  <s_user_Source>  (41) 
PDB

>  <s_user_InChI1S_Key>  (41) 
InChIKey=GATPHXXEPJBDKA-OODQJZQZSA-N

>  <s_user_Sample>  (41) 
TRAIN

>  <s_user_Name>  (41) 
Reidispongiolide C-like

>  <s_m_subgroup_title>  (41) 
208refs

>  <s_m_subgroupid>  (41) 
208refs

>  <b_m_subgroup_collapsed>  (41) 
0

$$$$
2C6H
     RDKit          3D

 32 33  0  0  1  0  0  0  0  0999 V2000
   20.2423   57.3027   47.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0794   57.5977   46.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2124   58.2137   45.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5513   59.4747   45.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2283   59.7247   46.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3733   58.8877   46.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9794   61.1507   46.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8614   61.2177   48.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6464   61.7817   45.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   63.1627   46.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7273   64.1347   46.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4184   63.7087   46.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4133   64.7927   46.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0694   64.2667   45.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2523   65.2767   47.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6313   65.8177   48.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6944   66.3617   49.5557 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2124   67.7357   49.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3913   66.4807   50.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7433   64.6777   47.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0504   65.1847   48.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6203   61.7927   44.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2864   62.1277   43.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7294   62.7067   43.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7453   62.1917   42.5817 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6993   63.0667   41.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5373   60.6527   42.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7914   60.3347   41.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1984   59.5837   42.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4364   59.6647   43.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0713   58.5317   44.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4813   59.0647   44.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 31  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 11 12  1  0
 11 20  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 20  1  0
 17 18  1  0
 17 19  1  0
 20 21  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
M  CHG  1  17   1
M  END
>  <s_m_entry_id>  (42) 
1094

>  <s_m_entry_name>  (42) 
2c6h.1

>  <s_pdb_PDB_TITLE>  (42) 
CRYSTAL STRUCTURE OF YC-17-BOUND CYTOCHROME P450 PIKC (CYP107L1)

>  <s_m_Source_Path>  (42) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (42) 
208refs.maegz

>  <i_m_Source_File_Index>  (42) 
184

>  <s_pdb_PDB_ID>  (42) 
2C6H

>  <r_pdb_PDB_R>  (42) 
0.195

>  <r_pdb_PDB_Rfree>  (42) 
0.231

>  <r_pdb_PDB_RESOLUTION>  (42) 
2.35

>  <s_m_Molecular_formula>  (42) 
C25H44N1O6

>  <r_m_Molecular_weight>  (42) 
454.63253

>  <i_m_Number_of_heavy_atoms>  (42) 
32

>  <i_m_Number_of_atoms>  (42) 
76

>  <s_user_Group>  (42) 
Example PDB

>  <s_user_Preparation>  (42) 
reference

>  <s_user_Primary_PMID>  (42) 
16825192                                                     

>  <s_user_Primary_DOI>  (42) 
10.1074/JBC.M605478200     

>  <s_user_Unique_SMILES>  (42) 
O=C1/C=C/[C@@H](C)[C@@H](CC)OC(=O)[C@H](C)[C@H]([C@@H](C)C[C@@H]1C)O[C@@H](O2)[C@@H](O)[C@H]([NH+](C)C)C[C@@H]2C

>  <s_user_Source>  (42) 
PDB

>  <s_user_InChI1S_Key>  (42) 
InChIKey=DZGHWPQKGWXOHD-OYZFACIPSA-N

>  <s_user_Sample>  (42) 
TRAIN

>  <s_m_subgroup_title>  (42) 
208refs

>  <s_m_subgroupid>  (42) 
208refs

>  <b_m_subgroup_collapsed>  (42) 
0

$$$$
2C7X
     RDKit          3D

 36 37  0  0  1  0  0  0  0  0999 V2000
   19.9770   61.9328   53.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3000   62.1938   51.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1660   61.6638   50.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6560   62.6738   49.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4990   63.4428   50.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7590   63.3318   51.0188 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1610   64.4528   48.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4540   65.7178   49.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2680   63.8358   47.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1690   63.3478   48.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6910   63.8908   46.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2440   63.9838   46.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2050   62.6568   45.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7790   63.3288   41.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3330   63.5998   40.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5780   64.8558   40.1118 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5120   65.7678   40.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2030   64.5018   38.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9710   63.6688   42.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4710   64.8208   43.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8450   61.2628   46.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3770   60.8688   45.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8890   60.1708   45.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8980   58.7058   46.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8030   57.7428   45.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2410   58.6758   47.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4550   58.1238   48.4598 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4650   59.2748   48.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4880   59.7758   49.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6790   60.4178   50.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7950   60.8388   49.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 35  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
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 13 14  1  0
 13 26  1  0
 14 15  1  0
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 15 24  1  0
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 17 19  1  0
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 20 24  1  0
 21 22  1  0
 21 23  1  0
 24 25  1  0
 26 27  1  0
 26 28  1  0
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 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
M  CHG  1  21   1
M  END
>  <s_m_entry_id>  (43) 
1095

>  <s_m_entry_name>  (43) 
2c7x.1

>  <s_pdb_PDB_TITLE>  (43) 
CRYSTAL STRUCTURE OF NARBOMYCIN-BOUND CYTOCHROME P450 PIKC (CYP107L1)

>  <s_m_Source_Path>  (43) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (43) 
208refs.maegz

>  <i_m_Source_File_Index>  (43) 
185

>  <s_pdb_PDB_ID>  (43) 
2C7X

>  <r_pdb_PDB_R>  (43) 
0.207

>  <r_pdb_PDB_Rfree>  (43) 
0.232

>  <r_pdb_PDB_RESOLUTION>  (43) 
1.75

>  <s_m_Molecular_formula>  (43) 
C28H48N1O7

>  <r_m_Molecular_weight>  (43) 
510.69726

>  <i_m_Number_of_heavy_atoms>  (43) 
36

>  <i_m_Number_of_atoms>  (43) 
84

>  <s_user_Group>  (43) 
Example PDB

>  <s_user_Preparation>  (43) 
reference

>  <s_user_Primary_PMID>  (43) 
16825192                                                     

>  <s_user_Primary_DOI>  (43) 
10.1074/JBC.M605478200     

>  <s_user_Unique_SMILES>  (43) 
O=C1/C=C/[C@@H](C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@@H](C)[C@H]([C@@H](C)C[C@H]1C)O[C@@H](O2)[C@H](O)[C@H]([NH+](C)C)C[C@@H]2C

>  <s_user_Source>  (43) 
PDB

>  <s_user_InChI1S_Key>  (43) 
InChIKey=OXFYAOOMMKGGAI-ZMIJTAGNSA-N

>  <s_user_Sample>  (43) 
TEST

>  <s_user_Name>  (43) 
Narbomycin

>  <s_user_Microstate_Comment>  (43) 
2vzm and 2c7x both claim to be narbomycin, but only 2c7x has the correct stereochem. 

>  <s_m_subgroup_title>  (43) 
208refs

>  <s_m_subgroupid>  (43) 
208refs

>  <b_m_subgroup_collapsed>  (43) 
0

$$$$
2CV3_conf1
     RDKit          3D

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M  CHG  2   1   1  91  -1
M  END
>  <i_m_stars>  (44) 
2

>  <s_m_entry_id>  (44) 
1043

>  <s_m_entry_name>  (44) 
208refs.133

>  <s_m_Source_Path>  (44) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (44) 
208refs.maegz

>  <i_m_Source_File_Index>  (44) 
133

>  <r_lp_tautomer_probability>  (44) 
0.999999866000018

>  <r_epik_Ionization_Penalty>  (44) 
  0.1468

>  <r_epik_Ionization_Penalty_Charging>  (44) 
  0.1460

>  <r_epik_Ionization_Penalty_Neutral>  (44) 
  0.0008

>  <r_epik_State_Penalty>  (44) 
  0.1334

>  <i_epik_Tot_Q>  (44) 
0

>  <i_lp_mmshare_version>  (44) 
32005

>  <r_pdb_PDB_RESOLUTION>  (44) 
1.9

>  <r_pdb_PDB_EXPDTA_PH>  (44) 
5

>  <s_user_comment>  (44) 
indole ring has moderately high temperature factors

>  <r_f3d_energy>  (44) 
319.76785019653

>  <s_epik_Chemistry_Notes>  (44) 
This compound has an ester and may undergo hydrolysis at high or low pH.

>  <s_user_Group>  (44) 
B1

>  <s_user_mc_backbone_quality>  (44) 
B

>  <s_user_overall_b-factors>  (44) 
D

>  <s_user_ligand_name>  (44) 
ELASTASE COMPLEXED W MACROCLYCLIC PEPTIDE INHIBITOR

>  <s_m_subgroup_title>  (44) 
208refs

>  <s_m_subgroupid>  (44) 
208refs

>  <b_m_subgroup_collapsed>  (44) 
0

$$$$
2DG4
     RDKit          3D

 65 68  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <s_m_entry_id>  (45) 
1096

>  <s_m_entry_name>  (45) 
2dg4.1

>  <s_pdb_PDB_TITLE>  (45) 
FK506-BINDING PROTEIN MUTANT WF59 COMPLEXED WITH RAPAMYCIN

>  <s_m_Source_Path>  (45) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (45) 
208refs.maegz

>  <i_m_Source_File_Index>  (45) 
186

>  <s_pdb_PDB_ID>  (45) 
2DG4

>  <r_pdb_PDB_R>  (45) 
0.195

>  <r_pdb_PDB_Rfree>  (45) 
0.213

>  <r_pdb_PDB_RESOLUTION>  (45) 
1.7

>  <s_m_Molecular_formula>  (45) 
C51H79N1O13

>  <r_m_Molecular_weight>  (45) 
914.19718

>  <i_m_Number_of_heavy_atoms>  (45) 
65

>  <i_m_Number_of_atoms>  (45) 
144

>  <s_user_Group>  (45) 
Example PDB

>  <s_user_Preparation>  (45) 
reference

>  <s_user_Primary_PMID>  (45) 
12600203                                                     

>  <s_user_Primary_DOI>  (45) 
10.1021/BI020564A      

>  <s_user_Unique_SMILES>  (45) 
C1C[C@@H](O)[C@H](OC)C[C@@H]1C[C@@H](C)[C@@H](OC(=O)[C@H]2N(C(=O)C3=O)CCCC2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OC)C[C@@H](O4)CC[C@@H](C)[C@]34O

>  <s_user_Source>  (45) 
PDB

>  <s_user_InChI1S_Key>  (45) 
InChIKey=QFJCIRLUMZQUOT-HPLJOQBZSA-N

>  <s_user_Sample>  (45) 
TEST

>  <s_user_Name>  (45) 
Rapamycin

>  <s_m_subgroup_title>  (45) 
208refs

>  <s_m_subgroupid>  (45) 
208refs

>  <b_m_subgroup_collapsed>  (45) 
0

$$$$
2F3E
     RDKit          3D

 45 45  0  0  1  0  0  0  0  0999 V2000
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   32.3940    6.8820   15.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3630    5.8880   14.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.0060    5.7060   15.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.6110    6.3170   18.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.3730    9.0660   20.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  1 15  1  0
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 39 40  2  0
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 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
M  END
>  <s_m_entry_id>  (46) 
1097

>  <s_m_entry_name>  (46) 
2f3e.1

>  <s_pdb_PDB_TITLE>  (46) 
CRYSTAL STRUCTURE OF THE BACE COMPLEX WITH AXQ093, A MACROCYCLIC INHIBITOR

>  <s_m_Source_Path>  (46) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (46) 
208refs.maegz

>  <i_m_Source_File_Index>  (46) 
187

>  <s_pdb_PDB_ID>  (46) 
2F3E

>  <r_pdb_PDB_R>  (46) 
0.206

>  <r_pdb_PDB_Rfree>  (46) 
0.237

>  <r_pdb_PDB_RESOLUTION>  (46) 
2.11

>  <s_m_Molecular_formula>  (46) 
C31H55N5O7S2

>  <r_m_Molecular_weight>  (46) 
673.9413

>  <i_m_Number_of_heavy_atoms>  (46) 
45

>  <i_m_Number_of_atoms>  (46) 
100

>  <s_user_Group>  (46) 
BACE

>  <s_user_Preparation>  (46) 
reference

>  <s_user_Primary_PMID>  (46) 
16854060                                                     

>  <s_user_Primary_DOI>  (46) 
10.1021/JM060154A      

>  <s_user_Unique_SMILES>  (46) 
CCCCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)C[C@H](O)[C@@H](N1)CSC/C=C/CSC[C@@H](C(=O)N[C@@H](C)C1=O)NC(=O)OC(C)(C)C

>  <s_user_Source>  (46) 
PDB

>  <s_user_InChI1S_Key>  (46) 
InChIKey=YFVXRNZNJJXEKV-DYASFXQMSA-N

>  <s_user_Sample>  (46) 
TEST

>  <s_m_subgroup_title>  (46) 
208refs

>  <s_m_subgroupid>  (46) 
208refs

>  <b_m_subgroup_collapsed>  (46) 
0

$$$$
2F3F
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M  END
>  <s_m_entry_id>  (47) 
1098

>  <s_m_entry_name>  (47) 
2f3f.1

>  <s_pdb_PDB_TITLE>  (47) 
CRYSTAL STRUCTURE OF THE BACE COMPLEX WITH BDF488, A MACROCYCLIC INHIBITOR

>  <s_m_Source_Path>  (47) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (47) 
208refs.maegz

>  <i_m_Source_File_Index>  (47) 
188

>  <s_pdb_PDB_ID>  (47) 
2F3F

>  <r_pdb_PDB_R>  (47) 
0.19

>  <r_pdb_PDB_Rfree>  (47) 
0.22

>  <r_pdb_PDB_RESOLUTION>  (47) 
2.3

>  <s_m_Molecular_formula>  (47) 
C24H42N4O4S2

>  <r_m_Molecular_weight>  (47) 
514.75474

>  <i_m_Number_of_heavy_atoms>  (47) 
34

>  <i_m_Number_of_atoms>  (47) 
76

>  <s_user_Group>  (47) 
BACE

>  <s_user_Preparation>  (47) 
reference

>  <s_user_Primary_PMID>  (47) 
16854060                                                     

>  <s_user_Primary_DOI>  (47) 
10.1021/JM060154A      

>  <s_user_Unique_SMILES>  (47) 
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](NC(=O)[C@H](C)NC1=O)CSC\C=C\CS[C@H]([C@H]12)CCCN2

>  <s_user_Source>  (47) 
PDB

>  <s_user_InChI1S_Key>  (47) 
InChIKey=FIWCVIADXWJIGF-NFXSCPKSSA-N

>  <s_user_Sample>  (47) 
TRAIN

>  <s_m_subgroup_title>  (47) 
208refs

>  <s_m_subgroupid>  (47) 
208refs

>  <b_m_subgroup_collapsed>  (47) 
0

$$$$
2GPL
     RDKit          3D

 48 51  0  0  1  0  0  0  0  0999 V2000
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  1  2  2  0
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M  CHG  2  38   1  40  -1
M  END
>  <s_m_entry_id>  (48) 
1099

>  <s_m_entry_name>  (48) 
2gpl.1

>  <s_pdb_PDB_TITLE>  (48) 
TMC-95 BASED BIPHENYL-ETHER MACROCYCLES: SPECIFIC PROTEASOME INHIBITORS

>  <s_m_Source_Path>  (48) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (48) 
208refs.maegz

>  <i_m_Source_File_Index>  (48) 
189

>  <s_pdb_PDB_ID>  (48) 
2GPL

>  <r_pdb_PDB_R>  (48) 
0.217

>  <r_pdb_PDB_Rfree>  (48) 
0.241

>  <r_pdb_PDB_RESOLUTION>  (48) 
2.81

>  <s_m_Molecular_formula>  (48) 
C33H36N6O9

>  <r_m_Molecular_weight>  (48) 
660.68967

>  <i_m_Number_of_heavy_atoms>  (48) 
48

>  <i_m_Number_of_atoms>  (48) 
84

>  <s_user_Group>  (48) 
Example PDB

>  <s_user_Preparation>  (48) 
reference

>  <s_user_Primary_PMID>  (48) 
16793518                                                     

>  <s_user_Primary_DOI>  (48) 
10.1016/J.CHEMBIOL.2006.04.005    

>  <s_user_Unique_SMILES>  (48) 
c1cc(O2)ccc1C[C@@H](C(=O)NCCC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](Cc(c3)ccc(c23)[N+]([O-])=O)NC(=O)OCc4ccccc4

>  <s_user_Source>  (48) 
PDB

>  <s_user_InChI1S_Key>  (48) 
InChIKey=CJHDBEMQNLQIBH-GSDHBNRESA-N

>  <s_user_Sample>  (48) 
TRAIN

>  <s_user_Microstate_Comment>  (48) 
cis-amide

>  <s_m_subgroup_title>  (48) 
208refs

>  <s_m_subgroupid>  (48) 
208refs

>  <b_m_subgroup_collapsed>  (48) 
0

$$$$
2IYA
     RDKit          3D

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M  CHG  1  32   1
M  END
>  <s_m_entry_id>  (49) 
1100

>  <s_m_entry_name>  (49) 
2iya.1

>  <s_pdb_PDB_TITLE>  (49) 
THE CRYSTAL STRUCTURE OF MACROLIDE GLYCOSYLTRANSFERASES: A BLUEPRINT FOR ANTIBIOTIC ENGINEERING

>  <s_m_Source_Path>  (49) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (49) 
208refs.maegz

>  <i_m_Source_File_Index>  (49) 
190

>  <s_pdb_PDB_ID>  (49) 
2IYA

>  <r_pdb_PDB_R>  (49) 
0.167

>  <r_pdb_PDB_Rfree>  (49) 
0.198

>  <r_pdb_PDB_RESOLUTION>  (49) 
1.7

>  <s_m_Molecular_formula>  (49) 
C35H62N1O12

>  <r_m_Molecular_weight>  (49) 
688.88389

>  <i_m_Number_of_heavy_atoms>  (49) 
48

>  <i_m_Number_of_atoms>  (49) 
110

>  <s_user_Group>  (49) 
Example PDB

>  <s_user_Preparation>  (49) 
reference

>  <s_user_Primary_PMID>  (49) 
17376874                                                     

>  <s_user_Primary_DOI>  (49) 
10.1073/PNAS.0607897104     

>  <s_user_Unique_SMILES>  (49) 
C[C@@H]1C[C@H]([NH+](C)C)[C@@H](O)[C@@H](O1)O[C@@H]([C@@H](C)C2)[C@@H](C)[C@H](O[C@H](O3)C[C@H](OC)[C@@H](O)[C@@H]3C)[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]24CO4

>  <s_user_Source>  (49) 
PDB

>  <s_user_InChI1S_Key>  (49) 
InChIKey=RZPAKFUAFGMUPI-KGIGTXTPSA-N

>  <s_user_Sample>  (49) 
TRAIN

>  <s_m_subgroup_title>  (49) 
208refs

>  <s_m_subgroupid>  (49) 
208refs

>  <b_m_subgroup_collapsed>  (49) 
0

$$$$
2IYF
     RDKit          3D

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>  <s_m_entry_id>  (50) 
1101

>  <s_m_entry_name>  (50) 
2iyf.1

>  <s_pdb_PDB_TITLE>  (50) 
THE CRYSTAL STRUCTURE OF MACROLIDE GLYCOSYLTRANSFERASES: A BLUEPRINT FOR ANTIBIOTIC ENGINEERING

>  <s_m_Source_Path>  (50) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (50) 
208refs.maegz

>  <i_m_Source_File_Index>  (50) 
191

>  <s_pdb_PDB_ID>  (50) 
2IYF

>  <r_pdb_PDB_R>  (50) 
0.2

>  <r_pdb_PDB_Rfree>  (50) 
0.232

>  <r_pdb_PDB_RESOLUTION>  (50) 
1.7

>  <s_m_Molecular_formula>  (50) 
C37H68N1O13

>  <r_m_Molecular_weight>  (50) 
734.95341

>  <i_m_Number_of_heavy_atoms>  (50) 
51

>  <i_m_Number_of_atoms>  (50) 
119

>  <s_user_Group>  (50) 
Example PDB

>  <s_user_Preparation>  (50) 
reference

>  <s_user_Primary_PMID>  (50) 
17376874                                                     

>  <s_user_Primary_DOI>  (50) 
10.1073/PNAS.0607897104     

>  <s_user_Unique_SMILES>  (50) 
CO[C@@]1(C)[C@@H](O)[C@H](C)O[C@H](C1)O[C@H]([C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O)[C@H](C)[C@H]([C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2O)O[C@H](O3)[C@H](O)[C@@H]([NH+](C)C)C[C@H]3C

>  <s_user_Source>  (50) 
PDB

>  <s_user_InChI1S_Key>  (50) 
InChIKey=ULGZDMOVFRHVEP-RWJQBGPGSA-N

>  <s_user_Sample>  (50) 
TRAIN

>  <s_m_subgroup_title>  (50) 
208refs

>  <s_m_subgroupid>  (50) 
208refs

>  <b_m_subgroup_collapsed>  (50) 
0

$$$$
2OTJ
     RDKit          3D

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M  END
>  <s_m_entry_id>  (51) 
1102

>  <s_m_entry_name>  (51) 
2otj.1

>  <s_pdb_PDB_TITLE>  (51) 
13-DEOXYTEDANOLIDE BOUND TO THE LARGE SUBUNIT OF HALOARCULA MARISMORTUI

>  <s_m_Source_Path>  (51) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (51) 
208refs.maegz

>  <i_m_Source_File_Index>  (51) 
192

>  <s_pdb_PDB_ID>  (51) 
2OTJ

>  <r_pdb_PDB_R>  (51) 
0.193

>  <r_pdb_PDB_Rfree>  (51) 
0.238

>  <r_pdb_PDB_RESOLUTION>  (51) 
2.9

>  <s_m_Molecular_formula>  (51) 
C32H50O10

>  <r_m_Molecular_weight>  (51) 
594.7493

>  <i_m_Number_of_heavy_atoms>  (51) 
42

>  <i_m_Number_of_atoms>  (51) 
92

>  <s_user_Group>  (51) 
Example PDB

>  <s_user_Preparation>  (51) 
reference

>  <s_user_Primary_PMID>  (51) 
17321546                                                     

>  <s_user_Primary_DOI>  (51) 
10.1016/J.JMB.2007.01.081     

>  <s_user_Unique_SMILES>  (51) 
C/C1=C\[C@H](C)C(=O)CC[C@@H](C)C(=O)[C@@H]([C@H](O)[C@]2(C)[C@H](O2)[C@@H](C)/C=C\C)COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@H]1O

>  <s_user_Source>  (51) 
PDB

>  <s_user_InChI1S_Key>  (51) 
InChIKey=YTOSLGBJMGPGPA-AYJAMTIUSA-N

>  <s_user_Sample>  (51) 
TRAIN

>  <s_user_Name>  (51) 
13-deoxytedanolide

>  <s_m_subgroup_title>  (51) 
208refs

>  <s_m_subgroupid>  (51) 
208refs

>  <b_m_subgroup_collapsed>  (51) 
0

$$$$
2PH8
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
   28.6480   41.9880    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8060   42.9190    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6800   39.8810    1.5750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   32.9350   39.7370    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.1140   38.1670    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.2740   40.8310    2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0910   45.6780    2.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8070   44.6160    3.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.6050   44.2420    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7470   45.2320    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820   44.7920    0.4910 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4610   42.5320    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3630   44.0120    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1320   44.5290    0.0920 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4760   45.6950    1.1270 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.9950   47.2230    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8160   45.6250    0.9680 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1120   45.5140    2.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6970   44.5070   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6490   44.9280    4.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1830   38.6610    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0050   38.0210    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8590   36.6700    2.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8490   38.8790    3.6430 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  1 20  1  0
  2 17  1  0
  3  4  1  0
  3 10  2  0
  4  7  2  0
  5  6  1  0
  5 29  1  0
  7  8  1  0
  7 12  1  0
  8  9  1  0
  9 29  1  0
  9 31  1  0
  9 32  1  0
 10 11  1  0
 11 12  2  0
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 13 14  1  0
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 14 15  1  0
 14 28  1  0
 15 16  1  0
 17 18  1  0
 17 19  2  0
 19 21  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 23 25  2  0
 23 26  2  0
 29 30  2  0
M  CHG  1  32   1
M  END
>  <s_m_entry_id>  (52) 
1103

>  <s_m_entry_name>  (52) 
2ph8.1

>  <s_pdb_PDB_TITLE>  (52) 
CRYSTAL STRUCTURE OF HUMAN BETA SECRETASE COMPLEXED WITH INHIBITOR

>  <s_m_Source_Path>  (52) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (52) 
208refs.maegz

>  <i_m_Source_File_Index>  (52) 
193

>  <s_pdb_PDB_ID>  (52) 
2PH8

>  <r_pdb_PDB_R>  (52) 
0.185

>  <r_pdb_PDB_Rfree>  (52) 
0.204

>  <r_pdb_PDB_RESOLUTION>  (52) 
1.7

>  <s_m_Molecular_formula>  (52) 
C24H33N3O4S1

>  <r_m_Molecular_weight>  (52) 
459.61231

>  <i_m_Number_of_heavy_atoms>  (52) 
32

>  <i_m_Number_of_atoms>  (52) 
65

>  <s_user_Group>  (52) 
BACE

>  <s_user_Preparation>  (52) 
reference

>  <s_user_Primary_PMID>  (52) 
17827011                                                     

>  <s_user_Primary_DOI>  (52) 
10.1016/J.BMCL.2007.08.040     

>  <s_user_Unique_SMILES>  (52) 
C1OC(=O)[C@](C)([NH3+])Cc(ccc2)cc2CC[C@@H](C)CCc(cc13)nc(c3)N(C)S(=O)(=O)C

>  <s_user_Source>  (52) 
PDB

>  <s_user_InChI1S_Key>  (52) 
InChIKey=QWDOKZPZLWNULU-MZNJEOGPSA-N

>  <s_user_Sample>  (52) 
TEST

>  <s_m_subgroup_title>  (52) 
208refs

>  <s_m_subgroupid>  (52) 
208refs

>  <b_m_subgroup_collapsed>  (52) 
0

$$$$
2Q0R
     RDKit          3D

 61 69  0  0  1  0  0  0  0  0999 V2000
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   14.8841   59.6199   49.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5461   60.6929   51.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6871   65.8269   52.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2291   61.6439   52.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7671   61.9199   52.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6051   64.4509   52.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1501   61.0599   41.7393 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   62.1549   52.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951   61.0469   51.2553 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1681   60.0509   50.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0351   58.9069   51.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8091   60.7399   48.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9071   58.6149   48.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2131   59.1339   48.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5011   58.1839   47.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2571   57.9379   47.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6781   59.0969   45.8953 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8681   56.6449   45.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5401   56.7209   44.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0331   57.9579   43.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2601   59.2359   44.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6341   60.4909   43.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0031   61.7099   44.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9981   60.7079   42.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7361   63.3679   51.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1461   66.8489   53.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721   66.1549   51.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5471   65.7769   51.0783 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0061   64.9539   50.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0871   63.6259   50.4813 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8161   66.3469   48.2113 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3281   66.8799   46.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8681   64.8659   46.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4581   64.0959   47.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011   67.2379   46.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541   67.5169   44.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8791   68.6979   44.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   66.3369   44.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9341   65.4049   43.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4471   65.3719   43.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8261   64.3659   42.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3611   63.3569   42.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3761   62.4229   41.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7461   62.3439   41.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1861   61.0319   41.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2091   60.3899   40.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1101   61.1109   41.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3221   60.4079   42.0473 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5201   61.2909   40.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3301   61.9639   41.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6441   62.2989   41.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5151   61.1449   40.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7111   60.0409   40.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3421   58.9369   39.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3201   60.0099   40.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9921   58.8569   41.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 12  1  0
  2 14  1  0
  2 15  1  0
  3 54  1  0
  4  6  1  0
  4 12  1  0
  5  8  1  0
  5 28  1  0
  5 29  1  0
  5 30  1  0
  6  7  1  0
  6 10  2  0
  7 11  1  0
  7 27  1  0
  8 27  1  0
  9 26  2  0
 11 12  1  0
 12 13  1  0
 15 16  1  0
 15 18  1  0
 16 17  1  0
 19 23  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 29 33  1  0
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 36 37  1  0
 36 38  1  0
 36 40  1  0
 38 39  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
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 46 47  2  0
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 58 60  1  0
 60 61  1  0
M  END
>  <s_m_entry_id>  (53) 
1104

>  <s_m_entry_name>  (53) 
2q0r.1

>  <s_pdb_PDB_TITLE>  (53) 
STRUCTURE OF PECTENOTOXIN-2 BOUND TO ACTIN

>  <s_m_Source_Path>  (53) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (53) 
208refs.maegz

>  <i_m_Source_File_Index>  (53) 
194

>  <s_pdb_PDB_ID>  (53) 
2Q0R

>  <r_pdb_PDB_R>  (53) 
0.168

>  <r_pdb_PDB_Rfree>  (53) 
0.204

>  <r_pdb_PDB_RESOLUTION>  (53) 
1.7

>  <s_m_Molecular_formula>  (53) 
C47H70O14

>  <r_m_Molecular_weight>  (53) 
859.07355

>  <i_m_Number_of_heavy_atoms>  (53) 
61

>  <i_m_Number_of_atoms>  (53) 
131

>  <s_user_Group>  (53) 
Example PDB

>  <s_user_Preparation>  (53) 
reference

>  <s_user_Primary_PMID>  (53) 
17599353                                                     

>  <s_user_Primary_DOI>  (53) 
10.1016/J.JMB.2007.05.056     

>  <s_user_Unique_SMILES>  (53) 
C1C[C@@](O2)(C)C[C@@H](O3)[C@@H](O4)C(=O)C[C@]4(C)[C@@H](O)[C@@H](O5)CC[C@@]5(O6)CCC[C@H]6[C@@H](C)C(=O)O[C@H](C[C@H](O7)[C@]8(O)[C@H](O)[C@H](C)CCO8)[C@H]7/C=C(\[H])C(\C)=C\[C@H](C)C[C@@](O9)(C)CC[C@@H]9[C@]123

>  <s_user_Source>  (53) 
PDB

>  <s_user_InChI1S_Key>  (53) 
InChIKey=PTKFEDGHUVZLPL-LLUYWJARSA-N

>  <s_user_Sample>  (53) 
TRAIN

>  <s_user_Name>  (53) 
Pectenotoxin-2

>  <s_user_Microstate_Comment>  (53) 
pyranose geometry looks poor.

>  <s_m_subgroup_title>  (53) 
208refs

>  <s_m_subgroupid>  (53) 
208refs

>  <b_m_subgroup_collapsed>  (53) 
0

$$$$
2QZK
     RDKit          3D

 40 44  0  0  1  0  0  0  0  0999 V2000
   29.7510   43.6850    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.6420   41.4800    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.3190   43.9990    2.9150 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4190   44.4290    3.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0700   37.8910    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.2870   43.0310    2.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7960   38.5670    3.6660 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4800   38.2090    1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5770   41.9500    1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2870   40.6310    2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7580   39.6520    1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5000   39.9970    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7800   41.3210   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3190   42.2850    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1600   45.1120    7.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5550   44.4190    6.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0270   45.2040    4.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1190   46.6580    4.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.2420   46.5710    7.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0570   38.3200    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7650   36.3610    2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1820   45.6460    1.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7410   37.6690    0.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  15   1
M  END
>  <s_m_entry_id>  (54) 
1105

>  <s_m_entry_name>  (54) 
2qzk.1

>  <s_pdb_PDB_TITLE>  (54) 
CRYSTAL STRUCTURE OF HUMAN BETA SECRETASE COMPLEXED WITH I21

>  <s_m_Source_Path>  (54) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (54) 
208refs.maegz

>  <i_m_Source_File_Index>  (54) 
195

>  <s_pdb_PDB_ID>  (54) 
2QZK

>  <r_pdb_PDB_R>  (54) 
0.206

>  <r_pdb_PDB_Rfree>  (54) 
0.227

>  <r_pdb_PDB_RESOLUTION>  (54) 
1.8

>  <s_m_Molecular_formula>  (54) 
C34H31N3O3

>  <r_m_Molecular_weight>  (54) 
529.64447

>  <i_m_Number_of_heavy_atoms>  (54) 
40

>  <i_m_Number_of_atoms>  (54) 
71

>  <s_user_Group>  (54) 
BACE

>  <s_user_Preparation>  (54) 
reference

>  <s_user_Primary_PMID>  (54) 
17827011                                                     

>  <s_user_Primary_DOI>  (54) 
10.1016/J.BMCL.2007.08.040     

>  <s_user_Unique_SMILES>  (54) 
c1cccc(c1C#N)-c(cc23)cc(c2)COC(=O)[C@](C)([NH3+])Cc4cc(ccc4)CC[C@@H](NC3=O)c5ccccc5

>  <s_user_Source>  (54) 
PDB

>  <s_user_InChI1S_Key>  (54) 
InChIKey=LTHZWJXJHAGGMX-QIKUIUABSA-N

>  <s_user_Sample>  (54) 
TRAIN

>  <s_m_subgroup_title>  (54) 
208refs

>  <s_m_subgroupid>  (54) 
208refs

>  <b_m_subgroup_collapsed>  (54) 
0

$$$$
2VYP
     RDKit          3D

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M  END
>  <s_m_entry_id>  (55) 
1106

>  <s_m_entry_name>  (55) 
2vyp.1

>  <s_pdb_PDB_TITLE>  (55) 
RABBIT-MUSCLE G-ACTIN IN COMPLEX WITH MYXOBACTERIAL RHIZOPODIN

>  <s_m_Source_Path>  (55) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (55) 
208refs.maegz

>  <i_m_Source_File_Index>  (55) 
196

>  <s_pdb_PDB_ID>  (55) 
2VYP

>  <r_pdb_PDB_R>  (55) 
0.186

>  <r_pdb_PDB_Rfree>  (55) 
0.241

>  <r_pdb_PDB_RESOLUTION>  (55) 
2.35

>  <s_m_Molecular_formula>  (55) 
C78H126N4O22

>  <r_m_Molecular_weight>  (55) 
1471.88752

>  <i_m_Number_of_heavy_atoms>  (55) 
104

>  <i_m_Number_of_atoms>  (55) 
230

>  <s_user_Group>  (55) 
Example PDB

>  <s_user_Preparation>  (55) 
reference

>  <s_user_Primary_PMID>  (55) 
19035596                                                     

>  <s_user_Primary_DOI>  (55) 
10.1002/ANIE.200802915     

>  <s_user_Unique_SMILES>  (55) 
O=CN(C)\C=C\C[C@@H](OC)[C@@H](C)C(=O)CC[C@H](C)[C@@H](OC)C[C@@H](C(C)(C)[C@@H](O)Cc(n1)occ12)OC(=O)C[C@@H](O)C[C@@H](OC)\C=C\C=C\C[C@H](OC)c3coc(n3)C[C@H](O)C(C)(C)[C@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@H](OC)C/C=C/N(C=O)C)OC(=O)C[C@@H](O)C[C@@H](OC)\C=C\C=C\C[C@@H]2OC

>  <s_user_Source>  (55) 
PDB

>  <s_user_InChI1S_Key>  (55) 
InChIKey=MWDPPGCTEBRUNT-IKBNIWNCSA-N

>  <s_user_Sample>  (55) 
TEST

>  <s_user_Name>  (55) 
rhizopodin

>  <s_m_subgroup_title>  (55) 
208refs

>  <s_m_subgroupid>  (55) 
208refs

>  <b_m_subgroup_collapsed>  (55) 
0

$$$$
2VZM
     RDKit          3D

 36 37  0  0  1  0  0  0  0  0999 V2000
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   13.6477   59.2795   43.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7307   59.7965   42.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9327   58.8655   41.7341 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7337   57.6775   42.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6427   58.5325   41.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0107   59.8305   43.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1817   60.1825   42.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9167   61.9325   47.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6677   61.4905   48.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1057   61.0325   48.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4717   61.0965   49.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6457   60.1525   49.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8397   62.5095   50.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2787   63.1095   50.9401 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8797   63.2085   49.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8757   64.5415   49.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9037   65.3365   48.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1307   64.5135   48.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3 35  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 26  1  0
 14 15  1  0
 15 16  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 24  1  0
 21 22  1  0
 21 23  1  0
 24 25  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
M  CHG  1  21   1
M  END
>  <s_m_entry_id>  (56) 
1107

>  <s_m_entry_name>  (56) 
2vzm.1

>  <s_pdb_PDB_TITLE>  (56) 
CRYSTAL STRUCTURE OF THE NARBOMYCIN-BOUND PIKC D50N MUTANT

>  <s_m_Source_Path>  (56) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (56) 
208refs.maegz

>  <i_m_Source_File_Index>  (56) 
197

>  <s_pdb_PDB_ID>  (56) 
2VZM

>  <r_pdb_PDB_R>  (56) 
0.16512

>  <r_pdb_PDB_Rfree>  (56) 
0.21079

>  <r_pdb_PDB_RESOLUTION>  (56) 
1.85

>  <s_m_Molecular_formula>  (56) 
C28H48N1O7

>  <r_m_Molecular_weight>  (56) 
510.69726

>  <i_m_Number_of_heavy_atoms>  (56) 
36

>  <i_m_Number_of_atoms>  (56) 
84

>  <s_user_Group>  (56) 
Example PDB

>  <s_user_Preparation>  (56) 
reference

>  <s_user_Primary_PMID>  (56) 
19124459                                                     

>  <s_user_Primary_DOI>  (56) 
10.1074/JBC.M807592200     

>  <s_user_Unique_SMILES>  (56) 
O=C1/C=C/[C@@H](C)[C@@H](CC)OC(=O)[C@H](C)C(=O)[C@@H](C)[C@H]([C@@H](C)C[C@H]1C)O[C@H](O2)[C@H](O)[C@@H]([NH+](C)C)C[C@H]2C

>  <s_user_Source>  (56) 
PDB

>  <s_user_InChI1S_Key>  (56) 
InChIKey=OXFYAOOMMKGGAI-LSFOASJVSA-N

>  <s_user_Sample>  (56) 
TRAIN

>  <s_user_Name>  (56) 
Narbomycin-like

>  <s_user_Microstate_Comment>  (56) 
2vzm and 2c7x both claim to be narbomycin, but only 2c7x has the correct stereochem. 

>  <s_m_subgroup_title>  (56) 
208refs

>  <s_m_subgroupid>  (56) 
208refs

>  <b_m_subgroup_collapsed>  (56) 
0

$$$$
2WEA
     RDKit          3D

 39 42  0  0  1  0  0  0  0  0999 V2000
   18.3240    8.1940   19.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6460    5.3500   19.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4000    4.0190   19.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3790    3.1650   20.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5950    3.6380   20.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8690    5.0540   20.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9270    5.8920   19.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2400    7.2810   19.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4200    7.8350   20.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3610    6.9950   20.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0980    5.6450   20.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5030    6.2380   18.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0670    7.3220   19.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6400    9.3370   19.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9820   10.0360   21.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5730    7.3950   21.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4800    8.5420   21.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0040    8.8630   22.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6090    8.2350   22.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7350    8.2860   23.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7460    9.6160   23.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3240    7.8260   22.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5280    9.7910   21.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3010   11.8140   21.1240 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.7480   12.0480   20.9510 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5020   12.4680   20.0940 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5590   13.4510   23.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4750   14.4860   23.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4740   13.9950   24.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4650   13.1320   24.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5310   14.4310   25.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5650   12.6670   25.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6380   13.9810   26.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5870   13.1550   26.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1510   12.8390   24.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5120   13.4710   26.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9760   12.2920   22.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7450   13.8440   25.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4250   11.6840   24.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2  3  2  0
  2  7  1  0
  2 12  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6 11  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 14  1  0
 10 11  2  0
 12 13  1  0
 13 16  1  0
 14 15  1  0
 15 23  1  0
 15 24  1  0
 16 17  1  0
 17 18  1  0
 17 20  1  0
 18 19  2  0
 18 23  1  0
 20 21  1  0
 20 22  1  0
 24 25  2  0
 24 26  1  0
 24 37  1  0
 27 28  1  0
 27 35  1  0
 27 37  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 30 32  1  0
 31 33  2  0
 32 34  2  0
 33 34  1  0
 35 38  1  0
 35 39  2  0
 36 38  1  0
M  CHG  1  26  -1
M  END
>  <s_m_entry_id>  (57) 
1108

>  <s_m_entry_name>  (57) 
2wea.1

>  <s_pdb_PDB_TITLE>  (57) 
ACID PROTEINASE (PENICILLOPEPSIN) (E.C.3.4.23.20) COMPLEX WITH PHOSPHONATE INHIBITOR: METHYL[CYCLO-7[(2R)-((N-VALYL) AMINO)-2-(HYDROXYL-(1S)-1-METHYOXYCARBONYL-2-PHENYLETHOXY) PHOSPHINYLOXY-ETHYL]-1-NAPHTHALENEACETAMIDE], SODIUM SALT

>  <s_m_Source_Path>  (57) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (57) 
208refs.maegz

>  <i_m_Source_File_Index>  (57) 
198

>  <s_pdb_PDB_ID>  (57) 
2WEA

>  <r_pdb_PDB_R>  (57) 
0.145

>  <r_pdb_PDB_Rfree>  (57) 
0.19

>  <r_pdb_PDB_RESOLUTION>  (57) 
1.25

>  <s_m_Molecular_formula>  (57) 
C29H32N2O7P1

>  <r_m_Molecular_weight>  (57) 
551.56139

>  <i_m_Number_of_heavy_atoms>  (57) 
39

>  <i_m_Number_of_atoms>  (57) 
71

>  <s_user_Group>  (57) 
Example PDB

>  <s_user_Preparation>  (57) 
reference

>  <s_user_Unique_SMILES>  (57) 
c1ccccc1C[C@@H](C(=O)OC)OP([O-])(=O)[C@H](Cc(c2)ccc3c24)NC(=O)[C@H](C(C)C)NC(=O)Cc4ccc3

>  <s_user_Source>  (57) 
PDB

>  <s_user_InChI1S_Key>  (57) 
InChIKey=BJANYCOFDSBOJK-OIKPOIBNSA-N

>  <s_user_Sample>  (57) 
TEST

>  <s_m_subgroup_title>  (57) 
208refs

>  <s_m_subgroupid>  (57) 
208refs

>  <b_m_subgroup_collapsed>  (57) 
0

$$$$
2WHW
     RDKit          3D

 25 26  0  0  1  0  0  0  0  0999 V2000
   17.9658   59.3324   43.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3318   59.5374   44.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5988   60.7294   45.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1908   60.9064   46.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8978   59.8544   47.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5028   60.3094   49.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4458   58.5164   47.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0108   58.3064   45.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6288   57.0784   45.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8408   55.8774   45.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0348   56.8994   45.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6798   62.0594   45.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0278   62.5474   43.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4858   62.5984   43.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8508   63.9934   43.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1118   64.3164   45.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0778   65.8114   45.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4798   66.1274   46.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6188   67.1354   46.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5978   66.9224   48.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9678   66.3674   47.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558   64.8674   47.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6518   64.5184   45.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7658   64.8874   44.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7048   63.9154   43.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  8  1  0
  3  4  1  0
  3 12  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 12 13  1  0
 13 14  1  0
 13 25  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
M  CHG  1   9   1
M  END
>  <s_m_entry_id>  (58) 
1109

>  <s_m_entry_name>  (58) 
2whw.1

>  <s_pdb_PDB_TITLE>  (58) 
SELECTIVE OXIDATION OF CARBOLIDE C-H BONDS BY ENGINEERED MACROLIDE P450 MONOOXYGENASE

>  <s_m_Source_Path>  (58) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (58) 
208refs.maegz

>  <i_m_Source_File_Index>  (58) 
199

>  <s_pdb_PDB_ID>  (58) 
2WHW

>  <r_pdb_PDB_R>  (58) 
0.177

>  <r_pdb_PDB_Rfree>  (58) 
0.256

>  <r_pdb_PDB_RESOLUTION>  (58) 
2.2

>  <s_m_Molecular_formula>  (58) 
C21H42N1O3

>  <r_m_Molecular_weight>  (58) 
356.57379

>  <i_m_Number_of_heavy_atoms>  (58) 
25

>  <i_m_Number_of_atoms>  (58) 
67

>  <s_user_Group>  (58) 
Example PDB

>  <s_user_Preparation>  (58) 
reference

>  <s_user_Primary_PMID>  (58) 
19833867                                                     

>  <s_user_Primary_DOI>  (58) 
10.1073/PNAS.0907203106     

>  <s_user_Unique_SMILES>  (58) 
C[C@@H]1C[C@H]([NH+](C)C)[C@@H](O)[C@@H](O1)OC2CCCCCCCCCCCC2

>  <s_user_Source>  (58) 
PDB

>  <s_user_InChI1S_Key>  (58) 
InChIKey=LWQXCAWVTFBYID-PMXSJFBMSA-N

>  <s_user_Sample>  (58) 
TRAIN

>  <s_m_subgroup_title>  (58) 
208refs

>  <s_m_subgroupid>  (58) 
208refs

>  <b_m_subgroup_collapsed>  (58) 
0

$$$$
2XBK
     RDKit          3D

 46 48  0  0  1  0  0  0  0  0999 V2000
   22.6057   67.8134   43.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3757   68.0994   44.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2767   67.1844   46.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6047   66.0764   45.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4487   65.1654   47.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7837   64.0384   46.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6257   63.0754   48.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677   62.7714   48.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0107   61.8974   49.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6157   61.2354   49.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6067   60.5714   48.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3317   60.3024   50.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5407   62.1964   49.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4987   64.0464   48.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1387   69.4334   45.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7157   70.1904   44.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1837   71.6184   44.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1967   69.9944   43.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4827   68.6994   44.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3147   67.4834   43.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5337   66.4574   44.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4437   65.1564   43.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6297   64.2724   44.7706 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5987   62.9954   44.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8107   62.1004   45.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8507   60.9114   44.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1407   59.6894   45.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8197   59.0324   46.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4567   59.7144   47.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3747   58.6524   48.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2797   57.6744   48.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1247   58.0304   48.5506 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5167   56.4044   48.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1527   59.3754   50.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0537   58.4094   51.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157   59.9354   45.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6677   59.2644   43.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1127   58.1694   42.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6027   58.7924   41.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4697   56.3784   42.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  2 15  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
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 15 16  1  0
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 19 20  2  0
 20 21  1  0
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 39 40  1  0
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 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
M  CHG  2  33  -1  44   1
M  END
>  <s_m_entry_id>  (59) 
1110

>  <s_m_entry_name>  (59) 
2xbk.1

>  <s_pdb_PDB_TITLE>  (59) 
X-RAY STRUCTURE OF THE SUBSTRATE-BOUND CYTOCHROME P450 PIMD - A POLYENE MACROLIDE ANTIBIOTIC PIMARICIN EPOXIDASE

>  <s_m_Source_Path>  (59) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (59) 
208refs.maegz

>  <i_m_Source_File_Index>  (59) 
200

>  <s_pdb_PDB_ID>  (59) 
2XBK

>  <r_pdb_PDB_R>  (59) 
0.14977

>  <r_pdb_PDB_Rfree>  (59) 
0.21396

>  <r_pdb_PDB_RESOLUTION>  (59) 
1.95

>  <s_m_Molecular_formula>  (59) 
C33H47N1O12

>  <r_m_Molecular_weight>  (59) 
649.74204

>  <i_m_Number_of_heavy_atoms>  (59) 
46

>  <i_m_Number_of_atoms>  (59) 
93

>  <s_user_Group>  (59) 
Example PDB

>  <s_user_Preparation>  (59) 
reference

>  <s_user_Primary_PMID>  (59) 
20797613                                                     

>  <s_user_Primary_DOI>  (59) 
10.1016/J.CHEMBIOL.2010.05.026    

>  <s_user_Unique_SMILES>  (59) 
C[C@@H]1[C@@H](O)[C@H]([NH3+])[C@H](O)[C@@H](O1)O[C@H](C[C@H](O2)[C@H](C([O-])=O)[C@@H](O)C[C@]23O)\C=C\C=C\C=C\C=C\C[C@@H](C)OC(=O)/C=C/C=C/C[C@@H](C3)O

>  <s_user_Source>  (59) 
PDB

>  <s_user_InChI1S_Key>  (59) 
InChIKey=SQKHCBHOKICFHY-FNNGFRNWSA-N

>  <s_user_Sample>  (59) 
TRAIN

>  <s_m_subgroup_title>  (59) 
208refs

>  <s_m_subgroupid>  (59) 
208refs

>  <b_m_subgroup_collapsed>  (59) 
0

$$$$
3ABA
     RDKit          3D

 44 44  0  0  1  0  0  0  0  0999 V2000
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  1  3  1  0
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 36 37  1  0
M  END
>  <s_m_entry_id>  (60) 
1111

>  <s_m_entry_name>  (60) 
3aba.1

>  <s_pdb_PDB_TITLE>  (60) 
CRYSTAL STRUCTURE OF CYP105P1 IN COMPLEX WITH FILIPIN I

>  <s_m_Source_Path>  (60) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (60) 
208refs.maegz

>  <i_m_Source_File_Index>  (60) 
201

>  <s_pdb_PDB_ID>  (60) 
3ABA

>  <r_pdb_PDB_R>  (60) 
0.188

>  <r_pdb_PDB_Rfree>  (60) 
0.238

>  <r_pdb_PDB_RESOLUTION>  (60) 
1.8

>  <s_m_Molecular_formula>  (60) 
C35H58O9

>  <r_m_Molecular_weight>  (60) 
622.84711

>  <i_m_Number_of_heavy_atoms>  (60) 
44

>  <i_m_Number_of_atoms>  (60) 
102

>  <s_user_Group>  (60) 
Example PDB

>  <s_user_Preparation>  (60) 
reference

>  <s_user_Primary_PMID>  (60) 
20375018                                                     

>  <s_user_Primary_DOI>  (60) 
10.1074/JBC.M109.092460     

>  <s_user_Unique_SMILES>  (60) 
O[C@H]1C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)[C@@H](CCCCCC)C(=O)O[C@H](C)C/C=C/C=C/C=C/C=C/C=C1\C

>  <s_user_Source>  (60) 
PDB

>  <s_user_InChI1S_Key>  (60) 
InChIKey=FODXYXCKUOAJAV-XHDOTJGXSA-N

>  <s_user_Sample>  (60) 
TRAIN

>  <s_user_Name>  (60) 
filipin-like

>  <s_m_subgroup_title>  (60) 
208refs

>  <s_m_subgroupid>  (60) 
208refs

>  <b_m_subgroup_collapsed>  (60) 
0

$$$$
3AVJ-D_conf1
     RDKit          3D

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M  CHG  3  22   1  38  -1  62  -1
M  END
>  <i_m_stars>  (61) 
2

>  <s_m_entry_id>  (61) 
1047

>  <s_m_entry_name>  (61) 
208refs.137

>  <s_m_Source_Path>  (61) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (61) 
208refs.maegz

>  <i_m_Source_File_Index>  (61) 
137

>  <r_lp_tautomer_probability>  (61) 
1

>  <r_epik_Ionization_Penalty>  (61) 
  0.0051

>  <r_epik_Ionization_Penalty_Charging>  (61) 
  0.0051

>  <r_epik_Ionization_Penalty_Neutral>  (61) 
  0.0000

>  <r_epik_State_Penalty>  (61) 
  0.0000

>  <i_epik_Tot_Q>  (61) 
-1

>  <i_lp_mmshare_version>  (61) 
32005

>  <r_pdb_PDB_RESOLUTION>  (61) 
1.7

>  <r_pdb_PDB_EXPDTA_PH>  (61) 
5

>  <s_user_comment>  (61) 
multiple opp. and unpaired charges. mod good temp factors.

>  <r_f3d_energy>  (61) 
1309.53260841934

>  <s_user_Group>  (61) 
B1

>  <s_user_mc_backbone_quality>  (61) 
A

>  <s_user_overall_b-factors>  (61) 
B

>  <s_user_ligand_name>  (61) 
ALLOSTERIC PEPTIDE INHIBITORS OF INTEGRASE

>  <s_user_mc_bb_conf_conserved>  (61) 
A

>  <s_m_subgroup_title>  (61) 
208refs

>  <s_m_subgroupid>  (61) 
208refs

>  <b_m_subgroup_collapsed>  (61) 
0

$$$$
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M  END
>  <s_m_entry_id>  (62) 
1112

>  <s_m_entry_name>  (62) 
3dv1.1

>  <s_pdb_PDB_TITLE>  (62) 
CRYSTAL STRUCTURE OF HUMAN BETA-SECRETASE IN COMPLEX WITH NVP-ARV999

>  <s_m_Source_Path>  (62) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (62) 
208refs.maegz

>  <i_m_Source_File_Index>  (62) 
202

>  <s_pdb_PDB_ID>  (62) 
3DV1

>  <r_pdb_PDB_R>  (62) 
0.207

>  <r_pdb_PDB_Rfree>  (62) 
0.241

>  <r_pdb_PDB_RESOLUTION>  (62) 
2.1

>  <s_m_Molecular_formula>  (62) 
C24H45N3O4

>  <r_m_Molecular_weight>  (62) 
439.64395

>  <i_m_Number_of_heavy_atoms>  (62) 
31

>  <i_m_Number_of_atoms>  (62) 
76

>  <s_user_Group>  (62) 
BACE

>  <s_user_Preparation>  (62) 
reference

>  <s_user_Primary_PMID>  (62) 
19195887                                                     

>  <s_user_Primary_DOI>  (62) 
10.1016/J.BMCL.2009.01.055     

>  <s_user_Unique_SMILES>  (62) 
CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N1)C[C@H](C)CCCCCCCC(=O)N[C@@H](C)C1=O

>  <s_user_Source>  (62) 
PDB

>  <s_user_InChI1S_Key>  (62) 
InChIKey=ZUIGWVKXPZANDI-MJCUULBUSA-N

>  <s_user_Sample>  (62) 
TEST

>  <s_m_subgroup_title>  (62) 
208refs

>  <s_m_subgroupid>  (62) 
208refs

>  <b_m_subgroup_collapsed>  (62) 
0

$$$$
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     RDKit          3D

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M  CHG  1  22   1
M  END
>  <s_m_entry_id>  (63) 
1113

>  <s_m_entry_name>  (63) 
3dv5.1

>  <s_pdb_PDB_TITLE>  (63) 
CRYSTAL STRUCTURE OF HUMAN BETA-SECRETASE IN COMPLEX WITH NVP-BAV544

>  <s_m_Source_Path>  (63) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (63) 
208refs.maegz

>  <i_m_Source_File_Index>  (63) 
203

>  <s_pdb_PDB_ID>  (63) 
3DV5

>  <r_pdb_PDB_R>  (63) 
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>  <r_pdb_PDB_Rfree>  (63) 
0.221

>  <r_pdb_PDB_RESOLUTION>  (63) 
2.1

>  <s_m_Molecular_formula>  (63) 
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>  <r_m_Molecular_weight>  (63) 
488.74015

>  <i_m_Number_of_heavy_atoms>  (63) 
35

>  <i_m_Number_of_atoms>  (63) 
85

>  <s_user_Group>  (63) 
BACE

>  <s_user_Preparation>  (63) 
reference

>  <s_user_Primary_PMID>  (63) 
19195887                                                     

>  <s_user_Primary_DOI>  (63) 
10.1016/J.BMCL.2009.01.055     

>  <s_user_Unique_SMILES>  (63) 
CC(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](N2)C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C2=O

>  <s_user_Source>  (63) 
PDB

>  <s_user_InChI1S_Key>  (63) 
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>  <s_user_Sample>  (63) 
TRAIN

>  <s_m_subgroup_title>  (63) 
208refs

>  <s_m_subgroupid>  (63) 
208refs

>  <b_m_subgroup_collapsed>  (63) 
0

$$$$
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  6  9  1  0
  7  8  2  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 11 14  1  0
 12 13  2  0
 12 39  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 31  1  0
 24 25  1  0
 25 26  2  0
 25 30  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 48  1  0
 46 47  2  0
 46 52  1  0
 48 49  1  0
 49 50  1  0
 50 51  2  0
 50 53  1  0
 53 54  1  0
 53 55  1  0
 55 56  1  0
 55 58  2  0
 56 57  2  0
 58 59  1  0
M  CHG  3   3  -1  20   1  52  -1
M  END
>  <i_m_stars>  (64) 
2

>  <s_m_entry_id>  (64) 
1042

>  <s_m_entry_name>  (64) 
208refs.132

>  <s_m_Source_Path>  (64) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (64) 
208refs.maegz

>  <i_m_Source_File_Index>  (64) 
132

>  <r_lp_tautomer_probability>  (64) 
1

>  <r_epik_Ionization_Penalty>  (64) 
  0.0011

>  <r_epik_Ionization_Penalty_Charging>  (64) 
  0.0011

>  <r_epik_Ionization_Penalty_Neutral>  (64) 
  0.0000

>  <r_epik_State_Penalty>  (64) 
  0.0000

>  <i_epik_Tot_Q>  (64) 
-1

>  <i_lp_mmshare_version>  (64) 
32005

>  <r_pdb_PDB_RESOLUTION>  (64) 
1.63

>  <r_pdb_PDB_EXPDTA_PH>  (64) 
7

>  <s_user_comment>  (64) 
zwitterion - not paired ; 2 occurrences with sim. confs; kept this one as being complete.  .

>  <r_f3d_energy>  (64) 
272.403036383107

>  <s_epik_Chemistry_Notes>  (64) 
This compound has an imine and may undergo hydrolysis.

>  <s_user_Group>  (64) 
B1

>  <s_user_mc_backbone_quality>  (64) 
A

>  <s_user_overall_b-factors>  (64) 
A

>  <s_user_ligand_name>  (64) 
NODULARIN-R

>  <s_m_subgroup_title>  (64) 
208refs

>  <s_m_subgroupid>  (64) 
208refs

>  <b_m_subgroup_collapsed>  (64) 
0

$$$$
3EKS
     RDKit          3D

 37 40  0  0  1  0  0  0  0  0999 V2000
  159.7530  -16.4910   31.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
  157.0340  -14.9310   29.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
  157.5720  -16.2730   30.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
  158.6160  -16.8420   29.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
  160.6910  -16.3750   32.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
  158.1750  -13.9180   29.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
  157.1910  -18.0370   26.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
  156.1200  -18.1900   25.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.9140  -18.7000   26.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.7780  -19.0550   27.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
  155.8490  -18.9020   28.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
  157.0570  -18.3950   27.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
  158.2550  -18.2670   28.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.9060  -16.8640   30.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
  158.3000  -16.1490   31.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
  156.5080  -15.0410   28.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
  158.6530  -13.2530   28.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
  158.8180  -13.7030   31.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
  158.5050  -12.3810   31.7060 O   0  0  0  0  0  0  0  0  0  0  0  0
  158.2280  -14.7270   32.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
  158.9940  -14.5870   33.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
  158.3960  -13.9600   34.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.0790  -13.8060   35.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
  158.8530  -14.9530   36.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.2980  -14.5540   38.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.6250  -16.2010   36.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
  160.8520  -16.1800   36.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
  158.8540  -17.4850   36.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
  159.7870  -18.5200   35.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
  158.0240  -17.8740   37.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
  158.0210  -17.2360   35.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  158.4930  -17.4350   33.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
  157.6790  -17.1820   32.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
  156.3950  -16.7120   33.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
  155.4260  -17.6380   32.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
  154.1030  -17.3380   33.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
  155.7080  -18.7260   32.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0
  1 14  1  0
  1 15  1  0
  2  3  1  0
  2  6  1  0
  2 16  1  0
  3  4  1  0
  3 15  1  0
  4 13  1  0
  4 14  1  0
  6 17  2  0
  6 18  1  0
  7  8  2  0
  7 12  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 15 20  1  0
 15 33  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
M  END
>  <s_m_entry_id>  (65) 
1114

>  <s_m_entry_name>  (65) 
3eks.1

>  <s_pdb_PDB_TITLE>  (65) 
CRYSTAL STRUCTURE OF MONOMERIC ACTIN BOUND TO CYTOCHALASIN D

>  <s_m_Source_Path>  (65) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (65) 
208refs.maegz

>  <i_m_Source_File_Index>  (65) 
204

>  <s_pdb_PDB_ID>  (65) 
3EKS

>  <r_pdb_PDB_R>  (65) 
0.237

>  <r_pdb_PDB_Rfree>  (65) 
0.284

>  <r_pdb_PDB_RESOLUTION>  (65) 
1.8

>  <s_m_Molecular_formula>  (65) 
C30H37N1O6

>  <r_m_Molecular_weight>  (65) 
507.63249

>  <i_m_Number_of_heavy_atoms>  (65) 
37

>  <i_m_Number_of_atoms>  (65) 
74

>  <s_user_Group>  (65) 
Example PDB

>  <s_user_Preparation>  (65) 
reference

>  <s_user_Primary_PMID>  (65) 
18938176                                                     

>  <s_user_Primary_DOI>  (65) 
10.1016/J.JMB.2008.09.082     

>  <s_user_Unique_SMILES>  (65) 
CC(=O)O[C@@H]1\C=C\[C@@](C)(O)C(=O)[C@@H](C)C\C=C\[C@H]2[C@H](O)C(=C)[C@@H](C)[C@H]([C@]123)[C@@H](NC3=O)Cc4ccccc4

>  <s_user_Source>  (65) 
PDB

>  <s_user_InChI1S_Key>  (65) 
InChIKey=SDZRWUKZFQQKKV-JHADDHBZSA-N

>  <s_user_Sample>  (65) 
TEST

>  <s_user_Name>  (65) 
Cytochalasin D

>  <s_m_subgroup_title>  (65) 
208refs

>  <s_m_subgroupid>  (65) 
208refs

>  <b_m_subgroup_collapsed>  (65) 
0

$$$$
3I6O
     RDKit          3D

 44 48  0  0  1  0  0  0  0  0999 V2000
   12.6140   57.7911   48.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6040   58.0181   47.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6240   58.7921   46.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6280   59.3211   47.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6250   59.0831   48.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6220   58.3221   49.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0690   60.1831   46.6390 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9840   60.2931   47.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4810   59.4801   45.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6350   61.7351   46.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130   61.9491   44.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2110   62.1111   43.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7100   62.6981   42.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7470   61.8381   41.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5050   62.7351   47.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4870   63.8761   46.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1010   65.0121   47.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9670   63.5201   47.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7940   64.6181   46.5520 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4990   64.4111   45.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6530   63.3651   44.7990 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0270   65.6001   45.0350 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0350   65.6001   43.9940 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7550   66.8901   43.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2710   67.9531   43.9940 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4340   67.5061   44.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3050   67.8561   46.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1120   66.7071   46.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6480   65.5411   46.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4160   65.9581   44.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3070   63.4071   48.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6110   64.2021   49.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9890   64.0371   49.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5610   62.8381   48.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7710   61.8261   48.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3980   62.0051   48.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8090   63.1961   48.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6540   57.0501   49.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8500   56.2351   48.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   59.0501   45.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5980   58.5391   44.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8740   58.6851   42.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1700   60.1061   42.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3940   60.4391   41.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  6  1  0
  1 38  1  0
  2  3  1  0
  3  4  2  0
  3 40  1  0
  4  5  1  0
  4  7  1  0
  5  6  2  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  1  0
 10 15  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 44  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 31  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 23 30  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 30  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 31 37  1  0
 32 33  2  0
 32 37  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 38 39  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
M  END
>  <s_m_entry_id>  (66) 
1115

>  <s_m_entry_name>  (66) 
3i6o.1

>  <s_pdb_PDB_TITLE>  (66) 
CRYSTAL STRUCTURE OF WILD TYPE HIV-1 PROTEASE WITH MACROCYCLIC INHIBITOR GRL-0216A

>  <s_m_Source_Path>  (66) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (66) 
208refs.maegz

>  <i_m_Source_File_Index>  (66) 
205

>  <s_pdb_PDB_ID>  (66) 
3I6O

>  <r_pdb_PDB_R>  (66) 
0.159

>  <r_pdb_PDB_Rfree>  (66) 
0.196

>  <r_pdb_PDB_RESOLUTION>  (66) 
1.17

>  <s_m_Molecular_formula>  (66) 
C32H42N2O9S1

>  <r_m_Molecular_weight>  (66) 
630.76354

>  <i_m_Number_of_heavy_atoms>  (66) 
44

>  <i_m_Number_of_atoms>  (66) 
86

>  <s_user_Group>  (66) 
Example PDB

>  <s_user_Preparation>  (66) 
reference

>  <s_user_Primary_PMID>  (66) 
19746963                                                     

>  <s_user_Primary_DOI>  (66) 
10.1021/JM900695W      

>  <s_user_Unique_SMILES>  (66) 
C1CO[C@@H]([C@@H]12)OC[C@@H]2OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(S(=O)(=O)c(c45)ccc(c4)OC)CCCC/C=C/CCO5

>  <s_user_Source>  (66) 
PDB

>  <s_user_InChI1S_Key>  (66) 
InChIKey=ZQJBDIZBNGQJDT-JZAADHNPSA-N

>  <s_user_Sample>  (66) 
TEST

>  <s_m_subgroup_title>  (66) 
208refs

>  <s_m_subgroupid>  (66) 
208refs

>  <b_m_subgroup_collapsed>  (66) 
0

$$$$
3K5C
     RDKit          3D

 42 46  0  0  1  0  0  0  0  0999 V2000
   30.3240    6.1340   15.4260 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5350    6.2000   14.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5990    7.0850   15.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9990    8.4280   15.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6290    8.6180   17.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0670    9.8490   17.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8750   10.8930   16.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2430   10.7040   15.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8050    9.4800   14.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6920   10.0740   18.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0670    9.2520   20.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9070    9.1350   21.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5720    8.6240   20.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5740    7.0780   20.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3260    6.6510   19.7040 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1260    6.5070   18.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1760    6.5270   17.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9010    6.3650   16.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5620    6.1840   15.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5060    6.1630   16.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7970    6.3240   17.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0580    5.9660   16.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8000    4.5450   16.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8490    4.1140   17.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0430    6.3860   15.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7720    6.6410   13.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0520    4.7610   14.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1810    4.7900   13.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9820    3.8940   13.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  1  30   1
M  END
>  <s_m_entry_id>  (67) 
1116

>  <s_m_entry_name>  (67) 
3k5c.1

>  <s_pdb_PDB_TITLE>  (67) 
HUMAN BACE-1 COMPLEX WITH NB-216

>  <s_m_Source_Path>  (67) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (67) 
208refs.maegz

>  <i_m_Source_File_Index>  (67) 
206

>  <s_pdb_PDB_ID>  (67) 
3K5C

>  <r_pdb_PDB_R>  (67) 
0.2

>  <r_pdb_PDB_Rfree>  (67) 
0.22

>  <r_pdb_PDB_RESOLUTION>  (67) 
2.12

>  <s_m_Molecular_formula>  (67) 
C35H46N3O4

>  <r_m_Molecular_weight>  (67) 
572.77457

>  <i_m_Number_of_heavy_atoms>  (67) 
42

>  <i_m_Number_of_atoms>  (67) 
88

>  <s_user_Group>  (67) 
BACE

>  <s_user_Preparation>  (67) 
reference

>  <s_user_Primary_PMID>  (67) 
19963375                                                     

>  <s_user_Primary_DOI>  (67) 
10.1016/J.BMCL.2009.11.092     

>  <s_user_Unique_SMILES>  (67) 
CC(C)c1cc(ccc1)C2(CC2)[NH2+]C[C@@H](O)[C@@H](NC3=O)Cc(ccc4)cc4OCCCCNc(c5)cc(cc35)COC

>  <s_user_Source>  (67) 
PDB

>  <s_user_InChI1S_Key>  (67) 
InChIKey=GCZHKZTYTMTFGU-JHOUSYSJSA-N

>  <s_user_Sample>  (67) 
TEST

>  <s_m_subgroup_title>  (67) 
208refs

>  <s_m_subgroupid>  (67) 
208refs

>  <b_m_subgroup_collapsed>  (67) 
0

$$$$
3KEE
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>  <s_m_entry_id>  (68) 
1117

>  <s_m_entry_name>  (68) 
3kee.1

>  <s_pdb_PDB_TITLE>  (68) 
HCV NS3/NS4A COMPLEXED WITH NON-COVALENT MACROCYCLIC COMPOUND TMC435

>  <s_m_Source_Path>  (68) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (68) 
208refs.maegz

>  <i_m_Source_File_Index>  (68) 
207

>  <s_pdb_PDB_ID>  (68) 
3KEE

>  <r_pdb_PDB_R>  (68) 
0.196

>  <r_pdb_PDB_Rfree>  (68) 
0.246

>  <r_pdb_PDB_RESOLUTION>  (68) 
2.4

>  <s_m_Molecular_formula>  (68) 
C38H46N5O7S2

>  <r_m_Molecular_weight>  (68) 
748.94762

>  <i_m_Number_of_heavy_atoms>  (68) 
52

>  <i_m_Number_of_atoms>  (68) 
98

>  <s_user_Group>  (68) 
Example PDB

>  <s_user_Preparation>  (68) 
reference

>  <s_user_Primary_PMID>  (68) 
20166108                                                     

>  <s_user_Primary_DOI>  (68) 
10.1002/ANIE.200906696     

>  <s_user_Unique_SMILES>  (68) 
C1CC1S(=O)(=O)NC(=O)[C@]23[C@@H](C2)/C=C\CCCCN(C)C(=O)[C@H]4[C@H](C(=O)N3)C[C@H](C4)Oc5cc(-c(n6)scc6C(C)C)nc(c57)c(C)c(cc7)OC

>  <s_user_Source>  (68) 
PDB

>  <s_user_InChI1S_Key>  (68) 
InChIKey=JTZZSQYMACOLNN-VDWJNHBNSA-N

>  <s_user_Sample>  (68) 
TEST

>  <s_m_subgroup_title>  (68) 
208refs

>  <s_m_subgroupid>  (68) 
208refs

>  <b_m_subgroup_collapsed>  (68) 
0

$$$$
3M6G
     RDKit          3D

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M  END
>  <s_m_entry_id>  (69) 
1118

>  <s_m_entry_name>  (69) 
3m6g.1

>  <s_pdb_PDB_TITLE>  (69) 
CRYSTAL STRUCTURE OF ACTIN IN COMPLEX WITH LOBOPHOROLIDE

>  <s_m_Source_Path>  (69) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (69) 
208refs.maegz

>  <i_m_Source_File_Index>  (69) 
208

>  <s_pdb_PDB_ID>  (69) 
3M6G

>  <r_pdb_PDB_R>  (69) 
0.183

>  <r_pdb_PDB_Rfree>  (69) 
0.227

>  <r_pdb_PDB_RESOLUTION>  (69) 
2

>  <s_m_Molecular_formula>  (69) 
C42H68O12

>  <r_m_Molecular_weight>  (69) 
765.00306

>  <i_m_Number_of_heavy_atoms>  (69) 
54

>  <i_m_Number_of_atoms>  (69) 
122

>  <s_user_Group>  (69) 
Example PDB

>  <s_user_Preparation>  (69) 
reference

>  <s_user_Unique_SMILES>  (69) 
C[C@H](O1)C[C@@H](OC)C[C@@H]1\C=C\[C@H](C)[C@H](O)[C@H](C)[C@H]([C@@H](C)[C@H](OC)C[C@@H]2OC)OC(=O)\C=C\C(\C)=C\[C@@H](O)[C@H](OC)C[C@@H](O3)C=CC[C@H]3C[C@@H]([C@@]24CO4)OC

>  <s_user_Source>  (69) 
PDB

>  <s_user_InChI1S_Key>  (69) 
InChIKey=HRDOFKYIKCYLHK-HNBROGRFSA-N

>  <s_user_Sample>  (69) 
TRAIN

>  <s_user_Name>  (69) 
lobophorolide

>  <s_m_subgroup_title>  (69) 
208refs

>  <s_m_subgroupid>  (69) 
208refs

>  <b_m_subgroup_collapsed>  (69) 
0

$$$$
3RQD-D_conf1
     RDKit          3D

 32 34  0  0  1  0  0  0  0  0999 V2000
    1.9833    0.3654    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6913    2.3731   -0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    1.1483   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    1.7896    1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    0.6327   -1.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    2.7102    1.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4713    2.3731   -0.7071 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    2.0687    2.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6077    3.4031    3.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    4.4324    2.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    5.2640    1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    5.4275    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    5.5030   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5231    5.3288    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8934    4.6655    2.1844 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    5.5838   -3.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    3.4599   -3.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    4.8691   -2.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    5.7664   -2.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876    4.7585   -1.2494 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168    3.2472   -3.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    6.5707   -2.2472 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138    2.4042   -3.1909 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    1.0336   -3.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    0.2522   -2.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -0.7544   -2.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    0.3364   -4.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -1.0755   -4.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.0578   -5.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  7  1  0
  2  3  1  0
  2 10  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  8  1  0
  7  9  2  0
  7 11  1  0
  8 28  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 16 23  2  0
 16 25  1  0
 17 18  1  0
 19 21  1  0
 19 25  1  0
 20 21  1  0
 20 24  2  0
 20 26  1  0
 21 22  1  0
 21 23  1  0
 26 27  1  0
 27 28  1  0
 27 30  1  0
 28 29  2  0
 30 31  1  0
 30 32  1  0
M  END
>  <i_m_stars>  (70) 
3

>  <s_m_entry_id>  (70) 
1055

>  <s_m_entry_name>  (70) 
208refs.145

>  <s_m_Source_Path>  (70) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (70) 
208refs.maegz

>  <i_m_Source_File_Index>  (70) 
145

>  <r_lp_tautomer_probability>  (70) 
1

>  <r_epik_Ionization_Penalty>  (70) 
  0.0019

>  <r_epik_Ionization_Penalty_Charging>  (70) 
  0.0000

>  <r_epik_Ionization_Penalty_Neutral>  (70) 
  0.0019

>  <r_epik_State_Penalty>  (70) 
  0.0013

>  <i_epik_Tot_Q>  (70) 
0

>  <i_lp_mmshare_version>  (70) 
32003

>  <r_pdb_PDB_RESOLUTION>  (70) 
2.14

>  <r_pdb_PDB_EXPDTA_PH>  (70) 
6.6

>  <s_user_comment>  (70) 
good b factors throughout; imine very likely neutral.

>  <r_f3d_energy>  (70) 
48.5494583157507

>  <s_epik_Chemistry_Notes>  (70) 
This compound has an ester and may undergo hydrolysis at high or low pH. This compound has an imine and may undergo hydrolysis.

>  <s_user_Group>  (70) 
A1

>  <s_user_mc_backbone_quality>  (70) 
B

>  <s_user_overall_b-factors>  (70) 
B

>  <s_user_ligand_name>  (70) 
Largazole

>  <s_user_mc_bb_conf_conserved>  (70) 
A

>  <s_user_rep>  (70) 
1

>  <s_m_subgroup_title>  (70) 
208refs

>  <s_m_subgroupid>  (70) 
208refs

>  <b_m_subgroup_collapsed>  (70) 
0

$$$$
3WDC_conf1
     RDKit          3D

 75 78  0  0  1  0  0  0  0  0999 V2000
    0.3295   -0.7818    2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -0.7787    1.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7071   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -0.3307   -2.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562   -1.2108   -3.3785 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751   -1.0962   -4.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -1.1894   -5.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.2248   -5.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751    0.3180   -4.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.3331   -6.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601   -2.2063   -5.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361   -2.1724   -2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -3.2607   -3.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -4.0614   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -3.7949   -0.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156   -2.7091   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.8770   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    1.3011   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298    1.3990   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695   -1.5575    1.2685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461   -2.3043    2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6523   -1.6165    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462   -2.9336    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -4.0451    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -4.0081   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -4.1633   -2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379   -5.3622    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377   -0.5793    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416    0.5571    0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321   -0.9307    0.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -0.0012    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4733   -0.0066    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6192   -1.0983    2.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4811   -0.4767   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933    1.2622    2.5831 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327    1.2955    4.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0824    1.1988    4.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    0.1928    4.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6421    0.2701    4.2368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6733    0.1423    2.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3022    0.3317    6.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880    0.2851    6.8443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0565    0.4139    8.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2391    0.5892    8.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4533    0.6358    8.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4848    0.5071    6.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5012    0.0954    4.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676    2.4032    4.9239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    2.3656    5.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    3.6357    5.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    3.6777    6.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374    1.8808    3.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    1.6060    2.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    0.6210    4.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1411    4.8248    4.7957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125    5.9668    5.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    4.9471    3.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    6.3928    3.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1742    6.6010    1.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6215    6.2068    1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508    8.0467    1.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987    4.1806    2.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    3.3120    1.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2172    2.4011    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    3.8560    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    2.0688    1.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    4.5976    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    6.0384    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    3.9934   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    4.0179   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251    3.4137   -2.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9833    4.6505    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7266    4.4790    1.9075 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2 22  1  0
  3  4  1  0
  3 21  1  0
  4  5  1  0
  4 20  1  0
  5  6  2  0
  5 19  1  0
  6  7  1  0
  7  8  1  0
  7 14  1  0
  8  9  1  0
  8 10  1  0
  8 13  1  0
 10 11  1  0
 10 12  1  0
 14 15  1  0
 14 19  2  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 21 66  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 30  1  0
 25 26  1  0
 26 27  1  0
 26 29  1  0
 27 28  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 36  1  0
 34 35  2  0
 34 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 39 49  2  0
 39 50  1  0
 40 41  1  0
 40 43  1  0
 41 42  1  0
 43 44  2  0
 43 48  1  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 50 51  1  0
 51 52  1  0
 51 54  1  0
 52 53  2  0
 52 57  1  0
 54 55  1  0
 54 56  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 59 64  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  0
 64 65  2  0
 64 75  1  0
 66 67  1  0
 66 68  2  0
 67 69  1  0
 67 75  1  0
 69 70  1  0
 69 71  1  0
 71 72  2  0
 72 73  1  0
 72 74  1  0
M  END
>  <i_m_stars>  (71) 
3

>  <s_m_entry_id>  (71) 
1050

>  <s_m_entry_name>  (71) 
208refs.140

>  <s_m_Source_Path>  (71) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (71) 
208refs.maegz

>  <i_m_Source_File_Index>  (71) 
140

>  <r_lp_tautomer_probability>  (71) 
1

>  <r_epik_Ionization_Penalty>  (71) 
  0.0000

>  <r_epik_Ionization_Penalty_Charging>  (71) 
  0.0000

>  <r_epik_Ionization_Penalty_Neutral>  (71) 
  0.0000

>  <r_epik_State_Penalty>  (71) 
  0.0000

>  <i_epik_Tot_Q>  (71) 
0

>  <i_lp_mmshare_version>  (71) 
32003

>  <r_pdb_PDB_RESOLUTION>  (71) 
1.18

>  <r_pdb_PDB_EXPDTA_PH>  (71) 
7.5

>  <s_user_comment>  (71) 
good.

>  <r_f3d_energy>  (71) 
2843.83306540174

>  <s_user_Group>  (71) 
A1

>  <s_user_mc_backbone_quality>  (71) 
A

>  <s_user_overall_b-factors>  (71) 
A

>  <s_user_ligand_name>  (71) 
Cyclomarin A

>  <s_user_rep>  (71) 
1

>  <s_m_subgroup_title>  (71) 
208refs

>  <s_m_subgroupid>  (71) 
208refs

>  <b_m_subgroup_collapsed>  (71) 
0

$$$$
3WNF-C_conf1
     RDKit          3D

 49 49  0  0  1  0  0  0  0  0999 V2000
   -2.2472    3.4727    1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    2.5618    1.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970    4.2659    2.9370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408    3.8726    0.6221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1621    3.2128   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    1.7495   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    0.8862   -0.8577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    3.8446   -1.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    3.2498   -3.3420 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    1.3829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5098   -0.7903    1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -1.0008    1.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7071   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.8856   -0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    2.0260    1.3245 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -1.3391    2.1484 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8961   -5.7178    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2806   -2.8658   -3.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -4.8586   -3.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4904   -1.4151   -3.6327 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7966    1.7654   -4.0095 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4395   -0.5444   -5.3728 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
  4  5  1  0
  5  6  1  0
  5  8  1  0
  6  7  2  0
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  8  9  1  0
  9 48  1  0
 10 11  1  0
 11 12  1  0
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 19 20  1  0
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 23 25  1  0
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 31 32  1  0
 32 33  2  0
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 35 36  1  0
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 40 42  1  0
 43 44  1  0
 44 45  1  0
 44 47  1  0
 45 46  2  0
 45 49  1  0
 47 48  1  0
M  CHG  2  18   1  34  -1
M  END
>  <i_m_stars>  (72) 
2

>  <s_m_entry_id>  (72) 
1048

>  <s_m_entry_name>  (72) 
208refs.138

>  <s_m_Source_Path>  (72) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (72) 
208refs.maegz

>  <i_m_Source_File_Index>  (72) 
138

>  <r_lp_tautomer_probability>  (72) 
1

>  <r_epik_Ionization_Penalty>  (72) 
  0.0027

>  <r_epik_Ionization_Penalty_Charging>  (72) 
  0.0026

>  <r_epik_Ionization_Penalty_Neutral>  (72) 
  0.0001

>  <r_epik_State_Penalty>  (72) 
  0.0000

>  <i_epik_Tot_Q>  (72) 
0

>  <i_lp_mmshare_version>  (72) 
32005

>  <r_pdb_PDB_RESOLUTION>  (72) 
1.45

>  <r_pdb_PDB_EXPDTA_PH>  (72) 
4.6

>  <s_user_comment>  (72) 
Acetyl and lys disordered; otherwise OK

>  <r_f3d_energy>  (72) 
662.351779570098

>  <s_user_Group>  (72) 
B1

>  <s_user_mc_backbone_quality>  (72) 
B

>  <s_user_overall_b-factors>  (72) 
B

>  <s_user_ligand_name>  (72) 
CYCLIC HEXAPEPTIDE CKIDNC

>  <s_user_mc_bb_conf_conserved>  (72) 
A

>  <s_m_subgroup_title>  (72) 
208refs

>  <s_m_subgroupid>  (72) 
208refs

>  <b_m_subgroup_collapsed>  (72) 
0

$$$$
4GM9_conf1
     RDKit          3D

 42 43  0  0  1  0  0  0  0  0999 V2000
    2.7807    6.4256    1.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455    6.6745    2.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    6.1369    3.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    5.9861    1.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0954    2.3943    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630    4.0596    1.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9856    2.0900    1.7126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    4.2281   -0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4847    1.3800   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.7748    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -1.3440    1.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7071   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4606   -0.7234    3.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1360   -0.1703    3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5167   -0.2119    1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7712   -0.6968    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6450   -1.1401    2.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2643   -1.0986    3.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098   -0.6136    4.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899    1.7599    2.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5204    2.1371    2.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  9  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  6 11  1  0
  7 10  2  0
  7 16  1  0
  8 15  1  0
 12 13  1  0
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 13 41  1  0
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 17 20  1  0
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 29 33  1  0
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 33 34  1  0
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 35 40  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 41 42  2  0
M  CHG  1  26   1
M  END
>  <i_m_stars>  (73) 
3

>  <s_m_entry_id>  (73) 
1054

>  <s_m_entry_name>  (73) 
208refs.144

>  <s_m_Source_Path>  (73) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (73) 
208refs.maegz

>  <i_m_Source_File_Index>  (73) 
144

>  <r_lp_tautomer_probability>  (73) 
1

>  <r_epik_Ionization_Penalty>  (73) 
  0.0000

>  <r_epik_Ionization_Penalty_Charging>  (73) 
  0.0000

>  <r_epik_Ionization_Penalty_Neutral>  (73) 
  0.0000

>  <r_epik_State_Penalty>  (73) 
  0.0000

>  <i_epik_Tot_Q>  (73) 
1

>  <i_lp_mmshare_version>  (73) 
32003

>  <r_pdb_PDB_RESOLUTION>  (73) 
2.1

>  <r_pdb_PDB_EXPDTA_PH>  (73) 
8.5

>  <s_user_comment>  (73) 
good b factors throughout; one formal charge

>  <r_f3d_energy>  (73) 
186.246470571423

>  <s_epik_Chemistry_Notes>  (73) 
This compound has an imine and may undergo hydrolysis.

>  <s_user_Group>  (73) 
A1

>  <s_user_mc_backbone_quality>  (73) 
A

>  <s_user_overall_b-factors>  (73) 
A

>  <s_user_ligand_name>  (73) 
MM-401

>  <s_user_rep>  (73) 
1

>  <s_m_subgroup_title>  (73) 
208refs

>  <s_m_subgroupid>  (73) 
208refs

>  <b_m_subgroup_collapsed>  (73) 
0

$$$$
4GVU_conf1
     RDKit          3D

 68 71  0  0  1  0  0  0  0  0999 V2000
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   -2.2829   -1.7750    0.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9105   -2.7667    1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259   -4.0644    1.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7093   -5.0214    0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5286    0.2039    1.1921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    2.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8331    2.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187    2.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118    2.7074   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621    3.6924   -1.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.6856    1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    1.5784    1.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    0.7061   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408    1.9100   -1.3884 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.1682   -2.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278    0.2917    1.8501 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.9580    3.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    0.2772    4.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -1.1685    4.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419    2.4139    2.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3571    3.2776    3.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4294    2.7858    2.3790 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    4.1834    2.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    4.7932    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3223    4.2148    0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3256    4.3534    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418    5.8027    1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170    6.4864    0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    6.1600   -0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7134    6.1156    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0240    6.5373   -2.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    8.4485    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    9.1211    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389   10.2522    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    8.6132    1.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   10.8753    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    9.2364    2.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   10.3674    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    7.1981   -2.6858 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852    7.6224   -2.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    6.5272   -2.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    6.8018   -3.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    8.7980   -3.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7865    9.3054   -2.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069    9.9117   -3.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968    9.1693   -1.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   10.3818   -3.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    9.6394   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   10.7125   -1.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520   10.2457   -2.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <i_m_stars>  (74) 
3

>  <s_m_entry_id>  (74) 
1052

>  <s_m_entry_name>  (74) 
208refs.142

>  <s_m_Source_Path>  (74) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (74) 
208refs.maegz

>  <i_m_Source_File_Index>  (74) 
142

>  <r_lp_tautomer_probability>  (74) 
0.999999999997365

>  <r_epik_Ionization_Penalty>  (74) 
  0.0139

>  <r_epik_Ionization_Penalty_Charging>  (74) 
  0.0000

>  <r_epik_Ionization_Penalty_Neutral>  (74) 
  0.0139

>  <r_epik_State_Penalty>  (74) 
  0.0100

>  <i_epik_Tot_Q>  (74) 
0

>  <i_lp_mmshare_version>  (74) 
32003

>  <r_pdb_PDB_RESOLUTION>  (74) 
1.55

>  <r_pdb_PDB_EXPDTA_PH>  (74) 
5

>  <s_user_comment>  (74) 
moderately good temp. factors on mc; 2 sidechains have higher temp.ftrs

>  <r_f3d_energy>  (74) 
742.696579438009

>  <s_epik_Chemistry_Notes>  (74) 
This compound has an ester and may undergo hydrolysis at high or low pH. This compound contains an acetal/aminal-like group ( X-CH(R)-Y where X, Y are N, S, or O) that may be acid/base labile, releasing an aldehyde.

>  <s_user_Group>  (74) 
A1

>  <s_user_mc_backbone_quality>  (74) 
A

>  <s_user_overall_b-factors>  (74) 
B

>  <s_user_ligand_name>  (74) 
LYNGBYASTATIN

>  <s_user_rep>  (74) 
1

>  <s_m_subgroup_title>  (74) 
208refs

>  <s_m_subgroupid>  (74) 
208refs

>  <b_m_subgroup_collapsed>  (74) 
0

$$$$
4JNA-H_conf1
     RDKit          3D

 38 38  0  0  1  0  0  0  0  0999 V2000
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    2.0000   -1.4142   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <i_m_stars>  (75) 
2

>  <s_m_entry_id>  (75) 
1044

>  <s_m_entry_name>  (75) 
208refs.134

>  <s_m_Source_Path>  (75) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (75) 
208refs.maegz

>  <i_m_Source_File_Index>  (75) 
134

>  <r_epik_Ionization_Penalty>  (75) 
  0.0063

>  <r_epik_Ionization_Penalty_Charging>  (75) 
  0.0000

>  <r_epik_Ionization_Penalty_Neutral>  (75) 
  0.0063

>  <r_epik_State_Penalty>  (75) 
  0.0045

>  <i_epik_Tot_Q>  (75) 
0

>  <i_lp_mmshare_version>  (75) 
32005

>  <r_pdb_PDB_RESOLUTION>  (75) 
2

>  <r_pdb_PDB_EXPDTA_PH>  (75) 
5

>  <s_user_comment>  (75) 
extended thio-ether sidechain disordered.

>  <r_f3d_energy>  (75) 
266.395626303059

>  <s_epik_Chemistry_Notes>  (75) 
This compound has an ester and may undergo hydrolysis at high or low pH.

>  <s_user_Group>  (75) 
B1

>  <s_user_mc_backbone_quality>  (75) 
B

>  <s_user_overall_b-factors>  (75) 
C

>  <s_user_ligand_name>  (75) 
STAPLED P53 PEPTIDE

>  <s_user_mc_bb_conf_conserved>  (75) 
B

>  <s_m_subgroup_title>  (75) 
208refs

>  <s_m_subgroupid>  (75) 
208refs

>  <b_m_subgroup_collapsed>  (75) 
0

$$$$
4KEL_conf1
     RDKit          3D

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   -7.7897   -2.3225   11.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1691   -2.7113   12.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0775   -1.8007   11.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8363   -2.5782   13.6993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7447   -1.6676   12.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2232    3.3310    6.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4445    4.9586    6.8322 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1104  1  0
  2  3  1  0
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103104  1  0
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106107  1  0
107108  2  0
107109  1  0
M  CHG  1  41   1
M  END
>  <i_m_stars>  (76) 
3

>  <s_m_entry_id>  (76) 
1056

>  <s_m_entry_name>  (76) 
208refs.146

>  <s_m_Source_Path>  (76) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (76) 
208refs.maegz

>  <i_m_Source_File_Index>  (76) 
146

>  <r_lp_tautomer_probability>  (76) 
1

>  <r_epik_Ionization_Penalty>  (76) 
  0.0001

>  <r_epik_Ionization_Penalty_Charging>  (76) 
  0.0000

>  <r_epik_Ionization_Penalty_Neutral>  (76) 
  0.0001

>  <r_epik_State_Penalty>  (76) 
  0.0000

>  <i_epik_Tot_Q>  (76) 
1

>  <i_lp_mmshare_version>  (76) 
32003

>  <r_pdb_PDB_RESOLUTION>  (76) 
1.15

>  <r_pdb_PDB_EXPDTA_PH>  (76) 
4.6

>  <s_user_comment>  (76) 
argine side chain in pocket; no influence on conf.

>  <r_f3d_energy>  (76) 
1105.50685617739

>  <s_epik_Chemistry_Notes>  (76) 
This compound has an imine and may undergo hydrolysis.

>  <s_user_Group>  (76) 
A1

>  <s_user_mc_backbone_quality>  (76) 
B

>  <s_user_overall_b-factors>  (76) 
B

>  <s_user_ligand_name>  (76) 
MODIFIED SFTI INHIBITOR FCQR

>  <s_user_rep>  (76) 
1

>  <s_m_subgroup_title>  (76) 
208refs

>  <s_m_subgroupid>  (76) 
208refs

>  <b_m_subgroup_collapsed>  (76) 
0

$$$$
4M6E-A_conf1
     RDKit          3D

 92 97  0  0  1  0  0  0  0  0999 V2000
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   -8.9437    3.8239   -6.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8379   -0.9400   -7.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -1.4028   -8.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863   -1.8414   -7.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171   -1.2817   -9.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202    0.8256   -6.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0838    1.5556   -6.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    2.4702   -5.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    2.3851   -4.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    2.3613   -7.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    1.4437   -8.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.4721   -8.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    0.0583   -6.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.0985   -9.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    3.4552   -5.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012    4.3788   -3.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1787    3.6708   -2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    2.9437   -3.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    5.4869   -4.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    6.8006   -4.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    7.2193   -3.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397    7.5991   -5.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6239    8.4366   -2.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    8.8163   -5.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3780    9.2350   -4.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   10.4436   -3.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    3.8505   -1.4770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    3.1664   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8580    1.7214   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786    0.8304   -0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7935    3.2460   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3980    2.5378    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    4.6844   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    1.3875   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7071   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333   -0.2357   -2.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3200    0.4525   -3.2333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824   -0.7029    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525   -0.3394    2.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476   -1.8085    1.1342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -2.5208    2.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123   -3.6082    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -3.3835    2.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -1.5381    3.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -1.5389    4.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -2.9111    5.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  1 87  1  0
  2  3  1  0
  2  5  1  0
  3  4  2  0
  3 12  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
  8 10  2  0
  9 11  2  0
 10 11  1  0
 12 13  1  0
 12 18  1  0
 13 14  1  0
 13 16  1  0
 14 15  2  0
 14 19  1  0
 16 17  1  0
 17 18  1  0
 19 20  1  0
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 21 30  1  0
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 31 32  1  0
 31 34  1  0
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 32 41  1  0
 34 35  1  0
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M  CHG  1  82   1
M  END
>  <i_m_stars>  (77) 
3

>  <s_m_entry_id>  (77) 
1049

>  <s_m_entry_name>  (77) 
208refs.139

>  <s_m_Source_Path>  (77) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (77) 
208refs.maegz

>  <i_m_Source_File_Index>  (77) 
139

>  <r_lp_tautomer_probability>  (77) 
1

>  <r_epik_Ionization_Penalty>  (77) 
  0.0016

>  <r_epik_Ionization_Penalty_Charging>  (77) 
  0.0007

>  <r_epik_Ionization_Penalty_Neutral>  (77) 
  0.0009

>  <r_epik_State_Penalty>  (77) 
  0.0000

>  <i_epik_Tot_Q>  (77) 
1

>  <i_lp_mmshare_version>  (77) 
32003

>  <r_pdb_PDB_RESOLUTION>  (77) 
0.95

>  <s_user_comment>  (77) 
alt positions of leu. cation involved in intramol.  H bond

>  <r_f3d_energy>  (77) 
435.991064612247

>  <s_user_Group>  (77) 
A1

>  <s_user_mc_backbone_quality>  (77) 
A

>  <s_user_overall_b-factors>  (77) 
A

>  <s_user_ligand_name>  (77) 
tyrocidine A

>  <s_user_mc_bb_conf_conserved>  (77) 
A

>  <s_user_rep>  (77) 
1

>  <s_m_subgroup_title>  (77) 
208refs

>  <s_m_subgroupid>  (77) 
208refs

>  <b_m_subgroup_collapsed>  (77) 
0

$$$$
4MNW_conf1
     RDKit          3D

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  1  2  1  0
  2  3  1  0
  2  5  1  0
  3  4  2  0
  3 10  1  0
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  7  9  1  0
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 20 21  1  0
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 22 24  1  0
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 24 25  1  0
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 28 29  1  0
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 31 32  1  0
 31 34  1  0
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115119  1  0
M  CHG  6   1   1  37  -1  48   1  67  -1  86   1  95   1
M  END
>  <i_m_stars>  (78) 
2

>  <s_m_entry_id>  (78) 
1041

>  <s_m_entry_name>  (78) 
208refs.131

>  <s_m_Source_Path>  (78) 
/nfs/zone2/sindhikara/master/src/validation_scripts/tests/prime/macrocycle/BMS208

>  <s_m_Source_File>  (78) 
208refs.maegz

>  <i_m_Source_File_Index>  (78) 
131

>  <r_lp_tautomer_probability>  (78) 
0.999999866000018

>  <r_epik_Ionization_Penalty>  (78) 
  0.2654

>  <r_epik_Ionization_Penalty_Charging>  (78) 
  0.2650

>  <r_epik_Ionization_Penalty_Neutral>  (78) 
  0.0004

>  <r_epik_State_Penalty>  (78) 
  0.2523

>  <i_epik_Tot_Q>  (78) 
2

>  <i_lp_mmshare_version>  (78) 
32005

>  <r_pdb_PDB_RESOLUTION>  (78) 
1.49

>  <r_pdb_PDB_EXPDTA_PH>  (78) 
4.5

>  <s_user_comment>  (78) 
4 formal charges; temp factors of 3 solv. exposed sc's high; mc backbone is good

>  <r_f3d_energy>  (78) 
1737.58354513366

>  <s_epik_Chemistry_Notes>  (78) 
This compound has an imine and may undergo hydrolysis.

>  <s_user_Group>  (78) 
B1

>  <s_user_mc_backbone_quality>  (78) 
A

>  <s_user_overall_b-factors>  (78) 
C

>  <s_user_ligand_name>  (78) 
BICYCLIC PEPTIDE UK749

>  <s_m_subgroup_title>  (78) 
208refs

>  <s_m_subgroupid>  (78) 
208refs

>  <b_m_subgroup_collapsed>  (78) 
0

$$$$
AAGGAG10
     RDKit          3D

 27 27  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (79) 
NO_CHARGES

$$$$
ACOPUF
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (80) 
NO_CHARGES

$$$$
ADEZIU
     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (81) 
NO_CHARGES

$$$$
AFUTOL
     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (82) 
NO_CHARGES

$$$$
AGAJIB
     RDKit          3D

 38 38  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (83) 
NO_CHARGES

$$$$
AJILUA
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (84) 
NO_CHARGES

$$$$
BAMGOL10
     RDKit          3D

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>  <_TriposChargeType>  (85) 
NO_CHARGES

$$$$
BANROX
     RDKit          3D

 24 27  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (86) 
NO_CHARGES

$$$$
BARYOI
     RDKit          3D

 35 38  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (87) 
NO_CHARGES

$$$$
BAYSOJ
     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (88) 
NO_CHARGES

$$$$
BIHYAS10
     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (89) 
NO_CHARGES

$$$$
CAMVES01
     RDKit          3D

 34 36  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (90) 
NO_CHARGES

$$$$
CAPINC
     RDKit          3D

 12 12  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (91) 
USER_CHARGES

$$$$
CAZVEF
     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (92) 
NO_CHARGES

$$$$
CHMADP
     RDKit          3D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (93) 
NO_CHARGES

$$$$
COFKAK
     RDKit          3D

 72 80  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (94) 
NO_CHARGES

$$$$
CPDPSC
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (95) 
NO_CHARGES

$$$$
CUQYUI
     RDKit          3D

 56 56  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (96) 
NO_CHARGES

$$$$
CUZQUJ
     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (97) 
NO_CHARGES

$$$$
CYDECO
     RDKit          3D

 11 11  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (98) 
NO_CHARGES

$$$$
DAFKUR
     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
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 13 12  1  0
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M  END
>  <_TriposChargeType>  (99) 
NO_CHARGES

$$$$
DAZGEQ01
     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.3884   -0.4990    3.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0
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 13  8  1  0
 14  1  2  0
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M  END
>  <_TriposChargeType>  (100) 
NO_CHARGES

$$$$
DEMHUY01
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
    0.3386   16.0952    8.7354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   17.9059    9.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1271   14.7421   11.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   16.8457    9.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7480   12.4230   10.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423   11.1957    9.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0
  2  4  2  0
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M  END
>  <_TriposChargeType>  (101) 
NO_CHARGES

$$$$
DEMJAG10
     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
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   -1.8315    5.7756    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2063    7.1068   10.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  2  1  0
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 10  9  1  0
 11 10  1  0
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 26 23  1  0
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M  END
>  <_TriposChargeType>  (102) 
NO_CHARGES

$$$$
DETHAL
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -5.4534    2.2145    7.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4644    3.7311    8.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    1.9724    6.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0287    0.5732    5.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0013   -0.4476    5.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.1147    1.0344    8.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8141    1.0344    8.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0
  2 12  2  0
  3  4  1  0
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 10  1  1  0
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 26 24  1  0
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M  END
>  <_TriposChargeType>  (103) 
NO_CHARGES

$$$$
DEWCOY
     RDKit          3D

 77 84  0  0  0  0  0  0  0  0999 V2000
    2.6703    8.4601   11.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <_TriposChargeType>  (104) 
NO_CHARGES

$$$$
DOVXUI
     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (105) 
NO_CHARGES

$$$$
DOZWUL
     RDKit          3D

 21 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (106) 
NO_CHARGES

$$$$
DUBQUN
     RDKit          3D

 18 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (107) 
NO_CHARGES

$$$$
DUPKEE
     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (108) 
NO_CHARGES

$$$$
DUVGOQ10
     RDKit          3D

 56 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (109) 
NO_CHARGES

$$$$
DZCDON
     RDKit          3D

 12 12  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (110) 
NO_CHARGES

$$$$
FIMKAO
     RDKit          3D

 50 53  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (111) 
NO_CHARGES

$$$$
FIWZEQ
     RDKit          3D

 17 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (112) 
NO_CHARGES

$$$$
FOKCUE
     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (113) 
NO_CHARGES

$$$$
GLSARM
     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (114) 
NO_CHARGES

$$$$
GOBSIZ
     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (115) 
NO_CHARGES

$$$$
GOKREE
     RDKit          3D

 19 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (116) 
NO_CHARGES

$$$$
GUGWOV
     RDKit          3D

 37 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (117) 
NO_CHARGES

$$$$
HEBHUR
     RDKit          3D

 32 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (118) 
NO_CHARGES

$$$$
HEBLIJ
     RDKit          3D

 52 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (119) 
NO_CHARGES

$$$$
HEGNEO
     RDKit          3D

 29 30  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (120) 
NO_CHARGES

$$$$
HEGNOY
     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (121) 
NO_CHARGES

$$$$
HETJIA
     RDKit          3D

 51 57  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (122) 
NO_CHARGES

$$$$
HTENTX10
     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (123) 
NO_CHARGES

$$$$
IDUZEN
     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (124) 
NO_CHARGES

$$$$
IHOYEJ
     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (125) 
NO_CHARGES

$$$$
IWUGUC
     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (126) 
NO_CHARGES

$$$$
JECWIY
     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (127) 
NO_CHARGES

$$$$
JEFHEH
     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (128) 
NO_CHARGES

$$$$
JELTID
     RDKit          3D

 17 18  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (129) 
NO_CHARGES

$$$$
JILWEG
     RDKit          3D

 32 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (130) 
NO_CHARGES

$$$$
JOKNEC
     RDKit          3D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (131) 
NO_CHARGES

$$$$
JOKPAA
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (132) 
NO_CHARGES

$$$$
KEPNAU
     RDKit          3D

 85 85  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (133) 
NO_CHARGES

$$$$
KETVAG10
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (134) 
NO_CHARGES

$$$$
KEYBOH
     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (135) 
NO_CHARGES

$$$$
KICVUN
     RDKit          3D

 22 23  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (136) 
NO_CHARGES

$$$$
KIHWII
     RDKit          3D

 12 12  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (137) 
USER_CHARGES

$$$$
KIVDIC
     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (138) 
NO_CHARGES

$$$$
KUFPUW
     RDKit          3D

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M  END
>  <_TriposChargeType>  (139) 
NO_CHARGES

$$$$
LENPEA
     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (140) 
NO_CHARGES

$$$$
MOSFEG
     RDKit          3D

 27 28  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (141) 
NO_CHARGES

$$$$
MUCYIT
     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (142) 
NO_CHARGES

$$$$
MUZZEM
     RDKit          3D

 30 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (143) 
NO_CHARGES

$$$$
NAFJEJ
     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (144) 
NO_CHARGES

$$$$
NAWLUT
     RDKit          3D

 18 19  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (145) 
NO_CHARGES

$$$$
NENXOT
     RDKit          3D

 26 28  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (146) 
NO_CHARGES

$$$$
NIYNIS
     RDKit          3D

 60 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (147) 
NO_CHARGES

$$$$
NUJDEB
     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (148) 
NO_CHARGES

$$$$
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     RDKit          3D

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>  <_TriposChargeType>  (149) 
NO_CHARGES

$$$$
OCUPAD
     RDKit          3D

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>  <_TriposChargeType>  (150) 
NO_CHARGES

$$$$
ODETEW
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  1  7  2  0
  2 10  2  0
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  4  5  1  0
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M  END
>  <_TriposChargeType>  (151) 
NO_CHARGES

$$$$
PAWXUG
     RDKit          3D

 20 21  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (152) 
NO_CHARGES

$$$$
PEZNAJ
     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1   6  -1
M  END
>  <_TriposChargeType>  (153) 
NO_CHARGES

$$$$
PIKZEO
     RDKit          3D

 38 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (154) 
NO_CHARGES

$$$$
PIZYIH
     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (155) 
NO_CHARGES

$$$$
POGLIH
     RDKit          3D

 78 86  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (156) 
NO_CHARGES

$$$$
POTTEY
     RDKit          3D

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>  <_TriposChargeType>  (157) 
NO_CHARGES

$$$$
POVVIF
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>  <_TriposChargeType>  (158) 
NO_CHARGES

$$$$
POWYEG
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M  END
>  <_TriposChargeType>  (159) 
NO_CHARGES

$$$$
PUSLAQ
     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (160) 
NO_CHARGES

$$$$
QEDJOA
     RDKit          3D

 36 37  0  0  0  0  0  0  0  0999 V2000
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$$$$
QIQYEU
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (162) 
NO_CHARGES

$$$$
QIRRUE
     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (163) 
NO_CHARGES

$$$$
QODWEM
     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (164) 
NO_CHARGES

$$$$
QOSNAN
     RDKit          3D

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>  <_TriposChargeType>  (165) 
NO_CHARGES

$$$$
RIVLUE
     RDKit          3D

 78 84  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (166) 
NO_CHARGES

$$$$
RIWYAX
     RDKit          3D

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>  <_TriposChargeType>  (167) 
NO_CHARGES

$$$$
RUTXUZ
     RDKit          3D

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>  <_TriposChargeType>  (168) 
NO_CHARGES

$$$$
SAFVOM
     RDKit          3D

 75 79  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (169) 
NO_CHARGES

$$$$
SAVXUI
     RDKit          3D

 17 18  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (170) 
NO_CHARGES

$$$$
SOTGOX
     RDKit          3D

 20 22  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (171) 
NO_CHARGES

$$$$
SUMMOC
     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (172) 
NO_CHARGES

$$$$
SUQJET
     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (173) 
NO_CHARGES

$$$$
TALZUC
     RDKit          3D

 34 34  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (174) 
NO_CHARGES

$$$$
TEGXEI
     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (175) 
NO_CHARGES

$$$$
TENBOD
     RDKit          3D

 14 14  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (176) 
NO_CHARGES

$$$$
TERSIS
     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (177) 
NO_CHARGES

$$$$
TETMOU
     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (178) 
NO_CHARGES

$$$$
TIHMUS
     RDKit          3D

 16 17  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (179) 
NO_CHARGES

$$$$
UDAWIG
     RDKit          3D

 50 54  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (180) 
NO_CHARGES

$$$$
UGONEJ
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (181) 
NO_CHARGES

$$$$
UNDECO
     RDKit          3D

 12 12  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (182) 
NO_CHARGES

$$$$
UZUKUW
     RDKit          3D

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>  <_TriposChargeType>  (183) 
NO_CHARGES

$$$$
VAWTAQ
     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
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  1 30  2  0
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M  END
>  <_TriposChargeType>  (184) 
NO_CHARGES

$$$$
VENZOD
     RDKit          3D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.6902    2.1526    8.0058 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8233    4.3269    4.9154 C   0  0  0  0  0  2  0  0  0  0  0  0
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  3  2  1  0
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 10  9  1  0
 11 10  1  0
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 11 12  1  0
M  RAD  8   2   2   3   3   4   3   5   3   6   3   8   2   9   3  10   3
M  RAD  2  11   3  12   3
M  END
>  <_TriposChargeType>  (185) 
NO_CHARGES

$$$$
VEVHAF
     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.4270    9.2730   20.3588 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7076   10.1725   21.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372   10.4827   22.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0564   12.6229   22.8886 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2067   14.6768   20.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  1  1  0
  4  3  1  0
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 24  1  1  0
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 15 16  1  0
 20 24  1  0
 22 23  1  0
M  END
>  <_TriposChargeType>  (186) 
NO_CHARGES

$$$$
VORZEH
     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.4346   -1.8299    3.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -0.0251    6.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0389    3.3344    4.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0
  2 18  2  0
  3 23  2  0
  4 25  1  0
  5 30  2  0
  6 32  2  0
  7 16  1  0
  8 18  1  0
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 10 30  1  0
 11 12  1  0
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 17  7  1  0
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 19 20  1  1
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 30 24  1  0
 31 10  1  0
 32 11  1  0
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 31 32  1  0
M  END
>  <_TriposChargeType>  (187) 
NO_CHARGES

$$$$
WACYAB
     RDKit          3D

 14 16  0  0  0  0  0  0  0  0999 V2000
   11.9815    0.3022   15.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5818    0.1267   18.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4654   -0.4472   16.6933 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8519   -0.5967   15.3658 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1894   -0.7090   17.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7950   -0.5864   18.7792 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9946    0.2405   19.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1812   -0.6258   19.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3731   -0.5837   18.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8794    0.3359   17.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0
  9  2  1  0
  3  4  1  0
  4  1  1  0
  4  5  1  1
  6  5  1  0
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  8  7  1  0
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 10  2  1  0
 10 11  1  6
 12 11  1  0
 13 12  2  0
  3 14  1  1
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M  END
>  <_TriposChargeType>  (188) 
NO_CHARGES

$$$$
WAPHUR
     RDKit          3D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.2805    3.6624   13.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1245    5.2675   13.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -1.5323   10.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7951    2.9995    7.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    5.2300   11.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3931    4.1592   10.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4784    1.9075   10.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 26  2  0
  5  6  1  0
  6  7  1  1
  9  6  1  0
  9 10  1  6
 11 10  1  6
 12  1  1  0
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 14 15  1  0
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 21  3  1  0
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 23 21  1  0
 24  7  1  0
 25  8  1  0
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 27 17  1  0
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M  END
>  <_TriposChargeType>  (189) 
NO_CHARGES

$$$$
WATDIE
     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
    6.4645    0.0000    3.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  7  1  0
  2  7  2  0
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 11  4  1  6
 15  5  1  6
 17  6  1  6
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M  END
>  <_TriposChargeType>  (190) 
NO_CHARGES

$$$$
WECCAI
     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.4008    6.9864   15.8031 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6548    8.1574   14.3123 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
>  <_TriposChargeType>  (191) 
NO_CHARGES

$$$$
WECCUC01
     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (192) 
NO_CHARGES

$$$$
WECKIY
     RDKit          3D

 20 20  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (193) 
NO_CHARGES

$$$$
WIFNEF
     RDKit          3D

 40 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (194) 
NO_CHARGES

$$$$
WIGLUT
     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <_TriposChargeType>  (195) 
NO_CHARGES

$$$$
WISCUW01
     RDKit          3D

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>  <_TriposChargeType>  (196) 
NO_CHARGES

$$$$
WUBGAB
     RDKit          3D

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>  <_TriposChargeType>  (197) 
NO_CHARGES

$$$$
WUMSON
     RDKit          3D

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>  <_TriposChargeType>  (198) 
NO_CHARGES

$$$$
WURVEL
     RDKit          3D

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>  <_TriposChargeType>  (199) 
NO_CHARGES

$$$$
XETJUC
     RDKit          3D

 24 26  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (200) 
NO_CHARGES

$$$$
YACWIK
     RDKit          3D

 76 82  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (201) 
NO_CHARGES

$$$$
YARFON
     RDKit          3D

 16 16  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (202) 
NO_CHARGES

$$$$
YAZKOZ
     RDKit          3D

 14 14  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (203) 
NO_CHARGES

$$$$
YITZIK
     RDKit          3D

 31 34  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (204) 
NO_CHARGES

$$$$
YIWHOB01
     RDKit          3D

 36 39  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (205) 
USER_CHARGES

$$$$
YUPHIA
     RDKit          3D

 19 19  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (206) 
NO_CHARGES

$$$$
ZOYJEC
     RDKit          3D

 21 22  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (207) 
NO_CHARGES

$$$$
ZZZMZM01
     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
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>  <_TriposChargeType>  (208) 
NO_CHARGES

$$$$