60793679 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 16 8 8 8 8 7 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 2 2 3 3 4 5 6 6 6 7 7 7 9 9 10 12 12 12 13 14 15 15 15 16 16 17 17 17 18 18 19 8 9 11 15 14 19 11 13 8 13 21 8 10 11 10 12 20 22 23 24 14 16 17 25 26 18 27 28 29 30 19 31 32 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 0.443 3.2996 -2.9953 1.0789 -2.32 -0.8051 1.6963 0.4249 2.1549 2.6984 1.9551 2.8548 -2.0885 -3.2493 3.6854 -4.6047 5.1967 -5.2233 -4.2018 3.767 -0.7841 2.5875 2.6023 3.9415 3.29 3.2774 -5.0913 5.606 5.6184 5.5271 -6.2812 -4.1687 -2.5531 1.3865 1.4214 1.9926 -2.0461 -0.2403 -0.3105 -0.8409 -2.589 -1.3232 1.1066 -3.8917 -0.8421 0.0863 2.7651 -0.1476 2.8542 1.1254 2.0465 -1.1461 0.777 -4.476 -4.477 -3.7554 3.2531 3.2557 -1.1125 2.3526 2.35 3.8967 1.3443 3.1261 -0.0144 0.0053 -0.0141 -0.0113 0.0258 -0.0265 -0.0032 -0.0145 0.0004 0.0053 -0.0037 0.007 -0.0066 0.0005 0.0059 0.0185 0.0164 0.0145 -0.0055 0.0142 -0.0379 0.8939 -0.8835 0.016 -0.8916 0.8963 0.0324 0.8995 -0.8594 0.0172 0.0248 -0.0153 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039FA34F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.455 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17967806159258522240 10411042 1 17834395618939028174 10608611 8 18408604730325848647 10756046 70 17988064604934001942 1100329 8 17619914959017883064 12173636 292 17834674173236958668 12293681 160 17774169032077119080 12390115 104 18196389223441095024 12403260 363 18198334066700871415 12730499 353 18337685182098597563 12769317 202 18342448274849652312 12788726 201 17203059478285890017 12930653 34 18264494064360484275 13140716 1 18334292058945125746 13590594 115 17906182745752856216 138480 1 18194683657573025990 13955234 65 18337394846446418282 14123255 52 18339642368593813572 14178342 30 17969789759575930767 14466204 15 18339916130063014440 14790565 3 18265055919577572532 15196674 1 18410856534571891589 15442244 35 18196091036719800723 15475509 35 16661208027271294483 15664445 248 17913222966293531526 16087824 20 17113821786882327957 17492 89 18411417298445657167 18785283 64 18334010575852727254 19784866 9 18412541029166434752 20286276 3 18411143524055105903 20671657 1 18338521837364403663 20739085 24 18186799184603336620 21033648 29 17241043202994879613 21065198 57 18337674088572741595 21279426 13 18342187700074873564 212916 134 18127393769671502840 21478907 32 17257371843150800698 221490 88 18336555932275987307 2255824 54 18340485560668241870 23366157 5 18187082832516942178 23558518 356 18042689583731709459 23559900 14 18267862791999787011 3071541 12 18410857625182439390 3091708 16 9258555846820292162 394222 165 18187918543311547544 474 4 18409444795384062571 5104073 3 18334019363508790017 53777708 50 18343016679959918791 5385378 56 18411987957295052368 633830 44 18342456001980510836 67856867 119 18340196423495748883 7364860 26 18411982421076874182 77188 2 17978509729167561694 7808743 9 18194117658267106504 84936 182 18272649064989233024 9709674 26 18409170991821017707 9841814 1 18042962065357794650 9971528 1 18126276446308142450 9981440 41 18264767847192816586 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 366.4 10.05 4.19 0.6 7.2 1.21 0 -7.97 0.07 -6.43 0.01 -0.01 0.03 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 763.05 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 33 37 5 7 17 35 21 29 30 18 22 28 4 32 42 13 16 15 14 40 31 43 25 6 8 10 12 11 27 34 9 24 3 19 2 41 39 23 38 36 20 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 -0.15 11 0.81 12 0.18 13 0.71 14 0.05 15 0.28 16 -0.15 18 -0.15 19 -0.01 2 -0.43 20 0.15 21 0.37 27 0.15 3 -0.28 31 0.15 32 0.15 4 -0.57 5 -0.57 6 -0.49 7 -0.09 8 0.1 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 1 7 8 9 10 rings 5 3 14 16 18 19 rings 19 0 0 0 0 0 0 0 1 4