69361731 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 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 7 7 6 6 6 6 6 6 6 6 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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 26 27 27 27 10 15 24 27 7 15 29 9 36 37 19 42 43 8 9 10 12 13 11 17 18 14 28 14 30 31 16 20 21 19 32 22 33 23 25 34 26 35 23 38 39 25 26 40 41 44 45 46 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 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 35 36 37 38 39 40 41 42 43 44 45 46 -0.7169 1.3613 6.1936 0.703 0.575 -4.5541 -0.5369 -1.703 -0.5923 -1.6838 -2.8024 -2.9245 -1.8137 -2.9798 1.564 2.7645 -3.1541 -3.4957 -4.1991 3.3763 3.3049 -4.5408 -4.8924 5.069 4.5286 4.4572 6.6922 -3.8479 0.8037 -1.8714 -3.9303 -2.6109 -3.2317 2.9694 2.872 0.5155 1.4807 -5.081 -5.7087 5.0003 4.8271 -5.3124 -4.0526 5.9768 7.0023 7.5881 0.7625 -1.4348 2.0061 -1.1708 -3.9424 2.3201 -1.8544 -1.1618 -3.2192 0.265 1.1752 -1.8341 -3.8914 -3.1988 -0.9968 -0.2169 1.321 1.8807 2.1724 0.4826 -0.1692 2.732 2.878 1.2771 1.2296 0.5776 2.0108 -1.3253 -0.4751 -4.955 -3.7231 0.7749 1.7734 0.4636 -0.721 -4.9352 -3.4966 3.281 3.5446 1.7734 0.5667 2.9363 1.8076 2.4637 1.0094 2.6403 1.5244 -1.9752 0.1528 0.2616 -0.309 -2.5084 0.3072 0.633 0.0248 0.9324 0.549 0.6764 0.0679 0.394 -0.8311 -0.5754 -0.7929 1.5325 -1.1513 -1.6157 0.7096 1.174 -0.1679 -0.0859 -1.371 0.9545 1.4896 0.9399 0.9977 -0.1496 0.4305 -1.5612 2.5813 -2.6234 1.5396 -0.4939 -0.2643 1.9398 -0.4344 -2.1849 1.9741 -2.769 -3.2216 2.1845 1.807 1.4981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0422604300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 135.09 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.824 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 16249416067947816251 10290309 65 18202013161457065502 10498660 4 18272381866779232664 105312 117 18410293601181226025 10675989 125 17836368151025196641 10930396 42 17765690796467373586 11135609 127 17830434100440981661 11135609 187 18338228264272409217 11582403 64 17459178595899219169 12107183 9 18263072224892014770 12403259 415 18200893828354271142 12422481 6 17386001707260741484 12788726 201 18046639068105660154 13103583 49 14201402651167442092 13383661 66 13828988295989278533 13540713 4 18200052693327422870 13965767 371 18041564624622320174 14142880 1 18187364359138671335 14251764 30 9871453361705768405 15463212 79 18259981574435232419 15513586 35 17390537407311145796 16988056 13 16966317899795414821 19784866 34 18268995285066297657 21033648 29 18337404772252982336 21033650 10 18119273850762310982 21304303 282 18262503892812165407 21401589 2 18413395327988971009 21859007 373 17824535276080678148 22440779 20 14476670971477048663 22956985 138 16319214156773422226 23559900 14 18129111017977295070 23569914 2 17027943439696255877 27425 322 17414455900495154121 283562 15 18338516456203574131 2838139 119 18059574638144792224 4409770 3 18267858557404788531 469060 322 18044964461016248979 53917941 68 18410849962934007007 57527585 21 16630262367076018312 633830 44 17841725010788602245 6677587 24 16452011586991977495 7808743 9 18410015454972910192 9849439 229 18339646612164213089 9862522 239 17894630323261487725 9981440 41 18408891745304606322 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.1 12.71 4.59 1.64 15.97 3.9 0.58 -15.33 -0.98 -5.4 0 -0.18 -1.05 1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1143.93 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 29 22 24 26 3 28 33 14 18 9 32 20 12 30 19 23 25 1 27 31 13 21 8 15 11 6 17 10 5 16 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.4 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.15 29 0.37 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.4 43 0.4 5 -0.9 6 -0.9 7 0.12 8 0.09 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 11 17 18 19 22 23 rings 6 16 20 21 24 25 26 rings 6 7 8 9 12 13 14 rings 27 0 0 0 0 0 0 0 1 10