58797621 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 16 16 8 8 7 7 7 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 1 1 5 1 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 16 18 18 19 20 20 21 21 22 22 23 24 24 24 14 16 17 18 12 15 15 8 9 10 11 13 16 17 19 12 25 26 27 28 29 30 31 32 33 34 35 36 37 14 15 38 39 40 17 19 20 22 21 41 23 24 23 42 43 44 45 46 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 13 6 15 14 38 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 35 36 37 38 39 40 41 42 43 44 45 46 -0.0559 -2.8414 3.5306 1.8434 6.8592 0.0073 -2.9437 5.8549 6.9145 8.2354 6.4323 4.4802 1.3567 1.3394 2.2402 -0.7585 -2.1616 -4.3272 -4.1895 -5.5281 -6.6059 -5.2944 -6.4928 -7.8953 6.1819 5.8642 7.7676 6.0037 7.053 8.1766 8.9479 8.5222 7.2681 6.2036 5.5753 4.1441 4.4509 1.7188 1.1228 2.2596 -5.6121 -5.2166 -7.3343 -7.9042 -8.0434 -8.748 2.1104 -0.5317 0.5482 -1.0153 -0.7576 0.6223 0.9225 0.2439 -1.9754 -0.1112 -1.1876 -0.3941 1.1962 2.4151 0.1031 1.0015 0.5423 -0.5076 0.3284 -1.1801 -0.9976 0.4952 -0.1713 -1.6998 0.5491 1.1325 -2.5885 -2.5695 -1.6373 0.7579 -0.8424 0.1946 -1.729 -0.2952 -1.8633 -0.7005 -1.2543 1.4671 3.3178 2.5746 -1.8263 1.1381 -0.0344 -2.674 -1.8542 -1.1134 -0.8289 1.3357 0.5739 0.3604 -0.4943 1.3021 -0.7919 0.0574 0.4169 -0.5612 -1.8904 0.0932 1.1762 0.2703 0.6581 0.3294 0.1912 0.4613 -0.651 0.7393 -0.1306 -1.514 -1.2433 0.1406 1.0586 -0.5853 0.1084 0.3112 1.448 -1.2232 -0.9547 0.4493 -2.346 -2.4804 -1.8345 -0.9008 0.768 2.1748 0.8506 -0.2975 1.6085 -2.3863 -1.918 -0.3582 1.2149 -0.2184 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03812E3500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.9591 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.603 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 18041837295381168538 10076449 9 17894638067377614105 10299344 5 16272209700120653534 10670039 82 16443337668466915781 11315181 36 18260832600883234609 12011746 2 18334292071882411259 12236239 1 16773794840228246665 12516196 113 18202561783103811712 12596602 18 13973962091409637246 13533116 47 17560515200942755752 13540713 4 17243311692181396497 13540713 5 12965688015694718632 13668630 136 18342738542061773907 13673619 4 18131067130366320272 13685833 64 18131351920767074226 13885169 127 18131354073052553265 13968360 50 17167858635229411002 14123256 10 18040435490768646698 14123256 34 18342458149136967631 14251764 18 14333404567000358604 14849402 71 14763767754976769770 14931854 50 17531237353778488187 15183329 4 16660361472090039100 15461852 350 10953749902087537961 15510800 12 18131084730968369222 15716309 27 16630525145885690641 1577012 14 15574703665381279989 15979999 66 17967252026863190524 16994733 274 13190332465890304893 18335252 114 13695582265632188262 18335252 98 18131634474814616086 18681886 176 17386002918441778445 19784866 240 18273500087068187673 20105231 36 17603873334526157459 20157964 124 13045937993920171760 2026 5 18341894060875840919 20554085 129 11891331002238737740 21150785 3 15574712513187898691 21267235 1 18408041836412782657 21344244 181 17988931055058171606 21365058 113 18334577975108444509 21403212 168 9007061249574841884 21637258 2 17774997973454573168 21792961 116 17458631094558020608 22224240 67 11024106542752111537 2297311 6 18040430006628419685 23035841 295 17561080315068862423 23198884 109 15864069858302900219 23559900 14 18188485908417963129 246663 6 18202567288792832015 2767999 5 12251904798085002438 2838139 119 12829208888660430590 3004659 81 17749104512932528776 312425 54 14548724115348635206 437815 12 18411136948312053921 465052 167 18130788987909321092 5104073 3 12175084097836702735 5758199 1 8214144053430517169 58902169 19 15574718019320725902 59682541 35 17632568354585834058 59755656 215 18334857195427420618 636775 72 10015600406704337947 636775 8 18336273408963213958 9953998 17 12895351101608764311 999808 66 18272655662280662359 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 474.93 23.62 1.82 1.31 15.67 0.44 -0.28 -14.97 -7.5 0.45 0.01 -0.03 -0.01 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 975.057 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.4 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 39 112 73 19 56 62 77 111 11 87 88 8 72 81 78 41 63 102 49 83 90 65 28 37 68 25 52 64 34 27 99 32 4 46 31 79 76 80 29 57 51 86 61 69 24 71 95 20 12 67 60 106 15 17 54 14 75 33 94 89 101 58 3 50 96 2 42 26 30 91 84 13 10 22 6 35 40 104 55 107 59 5 7 74 9 100 38 82 105 110 70 45 93 103 53 44 66 36 23 16 85 108 48 109 97 21 43 18 92 47 98 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.37 10 0.5 11 0.5 12 0.28 13 0.31 14 0.23 15 0.66 16 0.68 17 0.29 18 0.04 19 0.23 2 -0.08 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.14 3 -0.43 4 -0.57 41 0.15 42 0.15 43 0.15 5 -1.01 6 -0.7 7 -0.57 8 0.5 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 acceptor 5 1 6 13 14 16 rings 5 2 7 17 18 19 rings 6 18 19 20 21 22 23 rings 24 1 1 0 0 0 0 0 1 1