56973485 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 16 8 8 8 8 7 6 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 2 3 6 6 7 7 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 4 5 6 16 11 12 7 29 8 11 12 13 10 11 14 12 15 17 18 19 30 20 31 21 22 23 32 24 33 20 34 35 26 36 27 37 25 38 25 39 40 28 41 28 42 43 2 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 1.2881 -1.503 -2.5971 1.2031 0.8182 0.6002 -0.7187 -0.9478 -3.1382 -3.4159 -1.7637 -2.3433 0.1091 -4.1681 -4.7281 2.9845 0.409 0.8184 -5.4731 -5.7526 3.8387 3.4675 1.4183 1.8277 2.1276 5.1758 4.8046 5.6587 1.2317 -3.9744 -4.9735 -0.1349 0.5967 -6.272 -6.7694 3.4817 2.8198 1.652 2.3809 2.9138 5.8406 5.1803 6.6995 -1.9494 -2.5891 2.5252 -3.2564 -1.7564 -0.7872 -0.3752 0.9186 -0.9982 0.3372 -1.4209 1.3526 1.9268 -1.9467 0.7242 -1.4515 2.6174 2.1991 -1.5562 -0.2232 -1.9758 -0.532 3.5804 3.1619 3.8526 -1.5803 -0.1366 -0.6608 -0.0445 -2.9922 1.7573 2.4167 1.6689 -2.2921 0.0794 -2.6872 -0.1097 4.118 3.3728 4.6018 -1.9869 0.5804 -0.3522 -0.2465 0.7353 -0.3885 0.3773 -1.6055 0.767 0.4627 0.1889 0.1568 -0.1357 0.4743 -0.1324 0.1936 0.1499 -0.4359 -0.2 1.3678 -0.9761 -0.1497 -0.4423 0.7702 -1.131 1.3723 -0.9717 0.2026 0.8096 -1.0917 -0.1214 1.0919 0.3746 -0.6674 2.2877 -1.8993 -0.1551 -0.6754 1.5094 -1.8935 2.2866 -1.8822 0.2061 1.5662 -1.8157 -0.0904 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036558AD00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.3788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.716 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16750424368419651069 10906281 52 18267324082910135115 10930396 42 18194091163373058928 1100329 8 18340205305488532622 11112241 14 16842737608035284616 11115154 58 17199634457069823061 11578080 2 16952218015893676637 11963148 33 17544471316202187035 12156800 1 16155640529363371780 12166972 35 17968100789946855670 12236239 1 17603585188315417338 12422481 6 18051387855322264648 12553582 1 18268170689746684200 12788726 201 18339089177143413210 13140716 1 18266468779096933067 13402501 40 18411697707895009720 140371 6 18272101473807245827 14787075 74 18261395520339368178 14790565 3 17331966019410040697 14931854 50 18193021385682963092 14955137 171 18060703887772145964 15439362 3 18191864733003307925 15927050 60 17838052968290068012 167882 2 18192714664160400748 17492 54 18188508959665391220 17980427 23 17846509101560206593 18336668 15 18187086139815697500 19591789 44 18266462199185799735 20642791 13 18057606469027777665 20642791 178 18262252057219914189 20715895 44 17320974240168499572 20905425 154 17835820951000854678 21033648 29 17274242964352119179 22182313 1 18043228297775035989 23352939 185 18343024376192725281 23402539 116 18337947883604815974 23419403 2 18116972520504878973 23557571 272 18198908002869640030 23559900 14 18337101363184103249 3004659 81 18113338570857879474 3178227 256 18263096448617905185 3298306 158 17981047732379385744 335352 9 18409726236950626805 350125 39 18408608029146088261 3680242 22 18262245391324786122 463206 1 18199748218494386743 469060 322 18268437832760608608 484989 97 18118419550927516154 5104073 3 18269004240505549011 5265222 85 17401210470447179312 532947 4 18197216060532767704 57527585 103 17535791483401028826 59755656 215 18265333004781039564 6443956 14 18413388752299387360 6669772 16 18053096508854736316 6823239 73 18340193159394470552 7364860 26 18341610473038230313 9709674 26 18191866945274819259 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 551.62 10.78 4.3 1.1 3.14 3.37 0.04 -6.07 1.38 -2.57 -0.79 -0.75 0.29 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1217.419 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 295.6 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 8 5 4 7 6 3 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 1.45 10 0.09 11 0.47 12 0.47 13 0.03 14 -0.15 15 -0.15 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.42 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.75 7 0.21 8 -0.01 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 13 17 18 23 24 25 rings 6 16 21 22 26 27 28 rings 6 7 8 9 10 11 12 rings 6 9 10 14 15 19 20 rings 28 0 0 0 0 0 0 0 1 3