53377419 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 16 9 8 8 7 7 7 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 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 10 11 11 12 14 14 15 15 16 16 17 17 18 18 20 20 21 22 23 24 24 25 25 26 23 26 19 13 22 11 13 27 9 12 10 22 30 9 10 14 13 15 12 16 17 18 28 19 29 20 31 21 32 19 33 21 34 35 23 24 25 36 26 37 38 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 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 0.0658 4.6793 -0.8573 3.5985 -2.7615 -1.2105 1.4794 0.7542 -0.6634 1.7683 -3.3481 -2.5596 -1.4322 1.066 3.0943 -4.6947 -3.1413 2.3919 3.4061 -5.263 -4.4871 2.3782 1.7643 2.3794 1.4436 0.1493 -3.3313 0.2866 3.9385 0.4967 -5.3046 -2.5491 2.635 -6.3094 -4.93 3.4483 1.7064 -0.7513 -3.054 2.9755 2.6003 -1.5302 1.5809 0.626 -0.5173 1.8011 1.414 0.8443 0.7469 0.2695 1.9356 3.1545 1.2411 0.3944 -0.577 3.5513 2.5945 -0.4498 -0.9358 -1.5904 -2.932 -4.1637 -5.2215 -4.7582 1.9111 3.9118 0.5698 -0.753 0.767 -0.9621 4.6048 -0.7299 -1.594 -4.3077 -6.2692 -5.3388 0.3539 -0.6131 2.1391 -0.1129 1.3415 -0.7894 -0.015 -0.0974 0.0854 -0.1418 0.3865 -0.6602 1.2889 -0.2271 -0.3158 0.4962 -1.6095 -0.4007 -0.445 -0.4561 -1.5077 -0.0078 0.1739 0.2235 0.4116 0.4987 2.1148 -0.2016 -0.368 0.0987 1.3145 -2.4361 -0.5032 -0.3786 -2.2497 0.1301 0.4796 0.6404 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E798B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.1305 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18048597324195062765 10090160 65 18339074994602635325 108634 29 17764595704329062510 1100329 8 18410287056199823038 11014199 57 17762335816860551263 11069576 57 18270378539329335535 12107183 9 17909276780638657801 12156800 1 17402862997224397530 12553582 1 17977388235332623310 12788726 201 17560814225382613145 13004483 165 17472411054640168025 13009979 54 17844531006842485322 13052359 8 17977102689053775280 13140716 1 18339635737180334402 13540713 4 17335353009783185196 13692114 37 17910096242559364958 13785724 45 17766010398264409007 138480 1 18192991517499106358 13911987 19 18044388342203007444 14659021 117 17252582383543516090 14844126 61 16604907298259034146 16728300 4 15446092359976896427 16993438 75 17684932796925914459 17138139 8 17626926918683423631 19319366 153 18269548502523573623 19930381 70 18336265635283300939 20028762 73 18343297068262573990 20642791 105 17472691911611774896 20775438 99 17181603491995112196 21133410 171 16526332993915556995 21133410 52 18267559400264771054 21421861 104 18199766760284850385 21796203 349 17904798516474773074 2255824 54 18410011022497913326 3380486 145 17686065994061118792 4409770 3 17760933243960833866 5309563 4 18049161073139371503 5364581 5 17039483823894881946 550186 72 17687740538124109842 563151 97 18410866459841217564 59755656 520 18192428791395583972 7097593 13 17982738467408084761 9777508 108 17690840489833377680 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.96 7.96 6.57 1.17 7.66 7.26 0.19 -1.25 -1.87 -8.56 1.04 1.15 -0.46 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1111.95 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 22 8 17 20 7 11 15 13 18 6 19 23 5 14 16 9 4 21 24 10 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.08 10 0.12 11 0.12 12 0.18 13 0.63 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 0.71 23 -0.05 24 -0.15 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.55 6 -0.63 7 -0.55 8 0.09 9 0.36 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 5 1 23 24 25 26 rings 6 11 12 16 17 20 21 rings 6 5 6 9 11 12 13 rings 6 8 10 14 15 18 19 rings 26 0 0 0 0 0 0 0 1 10