69968370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 11 11 11 12 12 13 13 13 14 14 14 15 16 17 17 17 15 9 5 8 21 9 11 25 6 9 18 7 19 20 8 10 12 15 24 13 22 23 16 26 14 27 28 17 29 30 16 31 32 33 34 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 3 9 6 18 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 -4.4349 1.3133 -0.8909 2.5374 0.2401 -0.181 -1.4516 -1.8013 1.4007 -2.2431 3.7992 -2.9757 3.9357 3.8765 -3.4174 -3.7826 4.0754 0.5159 0.5476 -0.3952 -0.8511 4.5931 3.8906 -1.9545 2.5022 -3.2691 3.1404 4.8899 4.652 2.9102 -4.7032 5.0494 4.0303 3.2973 -2.6052 1.7674 2.0673 0.9321 1.5221 0.1293 -0.1144 1.0357 1.4226 -1.2492 0.7609 1.0825 -0.6201 -1.7481 -1.2168 -0.0582 -3.1079 2.1882 -0.6628 0.1755 2.8931 0.9266 1.5307 -2.1318 0.6913 1.9786 -0.766 -0.6671 -1.5972 -1.7432 -0.0326 -3.1669 -3.8996 -3.3034 0.1789 1.2386 -0.1394 -0.5568 -0.8781 -1.4047 -0.6523 0.0584 0.063 -0.632 0.1266 0.7885 0.759 -0.2737 0.1216 0.8249 0.3776 -1.704 -1.2101 -2.478 0.44 -0.6093 0.9007 -1.1938 -1.5432 1.3255 1.5005 1.2974 -1.0336 -0.7898 1.4035 0.8738 -0.3768 1.1224 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042BA1F200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.7439 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11796584 16 17315623261353940331 12006461 19 18335702758106511506 12107183 9 18124605180017361857 12251169 10 17846220024233152693 12596599 1 18128830650548064058 12596602 18 17417538032928702802 12633257 1 18059024877661020579 12670546 177 12468654827660538440 12824470 246 18411982451157210000 12839892 36 17131275787218331391 12892183 10 18131066073608848872 13255334 9 18409170987230508354 13533116 47 18341331214475861795 13583140 156 17988628744382295641 14251705 54 18339357462307732502 14251731 5 18410012092230067690 14420673 8 17982742874414503758 15239191 94 18334575728908139058 15375462 189 18202278126420727960 17804303 29 18272941539213638541 17959699 21 9079123249705928967 1813 80 17603311440042329636 19422 9 18408327704508281076 20281475 54 18409169913430246436 20291156 8 18336826365054894362 20645477 70 17968650661070648223 20671657 53 16225761943306323564 20871999 31 11747211420548013697 212916 134 15769495331190312279 21354914 76 18409449206468657482 21673915 165 18410572933196219810 22079108 93 12751245843660931495 22445834 79 18270679882391785340 2255824 54 18118971531914336860 22620623 9 16878208776142742047 23503958 8 18412828005806100859 23559900 14 18337665429338729416 3472631 163 8790621294614823163 4072396 5 17774453788740957647 5104073 3 18273217495083248643 56616090 13 10663836169354830487 6786 2 10575258189401952596 7097593 13 18272647991226166604 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 335.89 8.99 2.86 1.04 3.05 1.84 0.06 7.29 -2.06 0.97 -0.27 -0.06 -0.18 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 691.061 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 195.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 27 17 15 21 23 8 22 7 25 24 16 19 13 6 2 11 3 14 9 12 10 26 28 18 4 5 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 -0.15 11 0.3 12 -0.15 15 0.18 16 -0.15 2 -0.57 21 0.4 24 0.15 25 0.37 26 0.15 3 -0.87 31 0.15 4 -0.73 5 0.43 6 0.14 7 -0.14 8 0.1 9 0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 17 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 3 5 6 7 8 rings 6 7 8 10 12 15 16 rings 17 1 1 0 0 0 0 0 1 2