54679502 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 8 8 8 7 7 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 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 11 13 13 14 14 16 16 16 17 17 18 19 19 19 20 20 20 12 35 9 15 6 7 9 15 19 32 8 13 11 21 22 12 14 10 12 15 16 23 24 17 25 18 26 27 28 29 18 30 31 20 33 34 36 37 38 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 -1.3019 -0.5728 -2.9979 1.2802 -3.1131 1.8037 2.212 0.9152 -0.0905 -1.0231 2.8326 -0.5377 3.1891 1.4339 -2.4791 1.7964 3.6863 2.8087 -4.538 -5.3042 2.9789 1.6842 3.5293 3.4207 3.9287 0.7771 1.1393 1.1799 2.2951 4.7585 3.19 -2.5707 -4.8578 -4.7209 -2.2409 -6.3776 -5.141 -4.9873 -2.2619 2.3852 0.8093 1.0161 0.01 -0.292 2.1274 -1.3641 1.2683 0.1087 2.5907 -1.1274 -0.5343 -2.6527 0.3521 3.0908 -1.8169 -2.8768 0.1553 -0.9877 1.8482 2.9745 3.4091 1.8069 0.2447 -3.508 2.2834 3.8834 3.5013 -1.9855 -3.8775 -0.3533 1.1084 0.1868 -2.0245 -0.8732 -1.0261 -1.9494 -0.0696 0.7262 1.3912 0.4645 -0.7962 0.2275 0.6508 0.0505 0.5243 0.3297 -0.6617 0.1114 0.167 -0.1825 0.3802 -1.6581 -0.0647 -0.2394 -0.992 -0.3591 1.3824 1.1055 -0.4438 -1.1467 0.3188 -0.3241 -1.9953 -1.2223 -2.5421 -0.1026 -0.4187 -1.5749 -0.5576 -2.0705 0.0054 -0.5381 0.7229 -0.7766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034257CE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.1707 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18412825802524943834 11680986 33 18410576227272410834 11806522 49 18270957951475390874 12553582 1 18267596710280654866 13009979 54 17773888501407403907 13140716 1 18339926029845937594 13583140 156 17313100882156375177 13836976 161 18336261361563806284 14181834 199 18408329882093351004 14790565 3 17184492338912327593 15502722 9 18408886273752978405 16945 1 18411987923103865482 17134986 127 18045789146012944124 17357779 13 18193820566409155500 17492 54 18187945979757702428 1813 80 18125455119595785462 19591789 44 17402061487349283210 20612939 158 18410853257590855781 20645477 70 18335696165664080003 20739085 24 17764341373392506346 21029758 27 18119267085809024690 21267235 1 18272092647422982391 21634736 98 18343297059155473191 22112679 90 17489314057706296225 221490 88 18410574032992840035 22149856 69 18268720583912759915 2255824 54 18411421708854064182 23114952 82 18259981578514116805 2334 1 18124034795696908346 23402539 116 18125433112457907230 23419403 2 17482506895261353896 23559900 14 18411974775861040179 25147074 1 18130520647565230465 2748010 2 18195815287034858954 3060560 45 18262241152619722812 3071541 158 18335421223269407484 3071541 37 18338236075815100661 312423 11 18202014213528159689 350125 39 18193285315011146434 46194498 28 18114173143027176469 474 4 18335416923695784264 5281201 14 18259979358480138005 7364860 26 18341611534021525632 81228 2 17761223111487971816 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 384.02 7.37 3.52 1.01 9.84 0.68 0.13 -1.81 1.55 -4.08 0.84 0.22 0.66 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 810.547 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 214.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 5 8 9 3 4 6 10 7 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.53 10 0.03 12 0.05 13 -0.15 14 -0.15 15 0.62 17 -0.15 18 -0.15 19 0.3 2 -0.57 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 35 0.45 4 -0.48 5 -0.73 6 0.12 7 0.3 8 0.03 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 6 4 6 8 9 10 12 rings 6 6 8 13 14 17 18 rings 20 0 0 0 0 0 0 0 1 7