56973479 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 35 16 8 8 8 8 7 7 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 2 2 2 2 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 3 4 7 15 13 14 9 25 12 32 33 12 13 11 13 16 14 17 14 19 20 18 26 21 27 21 30 22 28 23 29 31 24 34 24 35 1 2 2 1 1 2 2 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 1 2 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 -7.367 -1.3577 -1.3833 -0.8754 1.3823 2.857 -0.5707 0.2399 0.7771 3.1345 3.5086 1.0885 1.7332 2.5128 -3.0056 4.0908 4.8453 5.4205 -3.8997 -3.4115 5.797 -5.1996 -4.7114 -5.6054 -1.1276 3.8204 5.1662 -3.6023 -2.729 6.1629 6.8329 -0.7502 0.5987 -5.8836 -5.0113 -1.1251 1.164 2.5432 0.8374 2.1547 -2.9658 0.2047 -2.494 -0.1302 0.6285 -0.7104 -1.4295 0.9859 -1.7925 0.5354 1.6407 -1.0368 1.3099 1.1067 -0.5309 -0.0264 0.6115 -1.0262 -0.455 -0.552 2.6897 -2.0707 1.9333 -0.9951 2.0947 -0.2824 -2.3527 -3.4348 1.0669 -1.8587 0.1271 -0.3501 0.0995 -1.6787 0.4922 0.0405 0.7959 0.5512 0.5307 0.1136 -0.0025 0.4307 0.3887 0.1475 -0.2184 -0.0311 -0.2643 -0.2918 0.6872 -1.0207 -0.4081 0.7905 -0.9175 -0.0119 1.212 0.0554 -0.3598 1.3261 -1.727 -0.4041 -0.6111 0.6995 0.4435 1.502 -1.5487 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 036558A700000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.1522 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.866 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18113899364172858570 10299344 5 18202286922761708987 10595046 47 18413390916925721433 11135609 187 18337111292943445368 11421498 54 17274549723753828674 11545043 162 14045452397571556247 11578080 2 12902698111172542510 11796584 16 14764629733321935668 11963148 33 18261667172842801419 12107183 9 17623297070043597753 12236239 1 17917997161148754817 12516196 113 18411981382190641329 12553582 1 18270664420778525493 12596602 18 17418094342915165641 12730499 353 18335423478227620658 12788726 201 17346324739282361355 13167823 11 18273214188232697549 13402501 40 18260832635142863411 13685833 64 18335142016552315867 13862211 1 18408601444559796962 14251764 18 17846219969247487963 14341114 176 18272373087881578741 14341114 328 18343865502339962661 14617045 38 18411140251210378975 14787075 74 18409448085408171464 14790565 3 18412831278260378841 15142383 8 14189582909515776026 15196674 1 18338234869092768833 15537594 2 18201715176377805199 15927050 60 17549823729714521581 17492 89 18124032330338720734 17980427 23 12829488117285011863 1813 80 17822015289787240293 19489759 90 13551188883739314157 200 152 18272369767302302896 20028762 73 18343580741830140334 21065198 48 18272653412012815161 21267235 1 18342462534050683047 21344244 181 17775019976831202326 21521721 280 18341054132965618344 21623969 137 18261401061190026227 221357 26 18413387635428295272 22950370 63 18272932713213925273 23516275 137 17559422243050750743 23522609 53 18126315049411363385 23559900 14 18339072822013848081 335352 9 18409174325337371822 34797466 226 16702027520959283536 3633792 109 18335975408117646589 3737641 26 18339645516593877687 4073 2 18187089481564082475 4325135 7 18411419513951611862 4340502 62 18411976996997143160 46194498 28 17749105638272080925 465052 167 18131354132986448815 5104073 3 18341044104201021929 5486654 2 18336269028001139327 59755656 215 18335423469400373970 6913067 236 17894903032057031060 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 470.26 15.23 2.3 0.91 13.02 0.58 -0.17 2.29 -0.84 -1.47 0.22 0.56 -0.05 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1009.116 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 265.1 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 7 5 3 10 11 6 8 12 9 1 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.11 10 0.09 11 0.09 12 0.11 13 0.47 14 0.47 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.11 25 0.42 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.4 33 0.4 34 0.15 35 0.15 4 -0.65 5 -0.57 6 -0.57 7 -0.75 8 -0.9 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 cation 1 8 donor 6 10 11 16 17 18 21 rings 6 15 19 20 22 23 24 rings 6 9 10 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 22