151182 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 44 45 46 8 7 7 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 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 18 19 20 20 20 18 20 4 5 6 14 15 40 7 21 22 9 10 23 11 12 24 8 25 26 13 15 27 28 29 30 31 32 33 34 35 36 37 38 14 16 17 39 18 41 19 42 19 43 44 45 46 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 39 40 41 42 43 44 45 46 4.8292 -2.8045 0.6199 -2.1649 -2.7135 -4.204 -0.6733 0.0984 -1.252 -3.4626 -4.2947 -4.8634 1.4905 1.7919 -0.4091 2.5262 3.0825 3.8221 4.0938 4.4871 -2.6652 -2.1873 -3.1288 -4.7805 -0.3149 -0.3807 -0.8375 -1.2909 -0.5906 -4.5394 -3.0558 -3.3696 -5.3185 -3.6452 -4.061 -5.0994 -5.8239 -4.2517 -1.387 0.534 2.2584 3.2949 5.1061 5.4052 4.1308 3.7796 1.1987 0.1149 -2.302 0.5222 1.1819 -0.2448 0.8485 -0.2896 1.5108 2.412 -1.4016 -0.6071 -0.3057 -1.5797 -1.5308 0.6441 -1.9526 0.2852 -0.9938 2.4893 1.3525 -0.2992 0.8649 0.5661 0.887 1.8592 2.4032 1.9112 0.6706 2.2703 2.851 3.2025 -1.7935 -2.2369 -1.1021 0.2657 -1.1057 -1.3039 -1.9784 -3.2644 1.622 -2.9481 -1.2575 3.086 2.4395 3.0034 0.0316 0.0087 -0.261 1.2551 -0.9891 0.2422 1.0554 0.5171 -1.2801 -0.4868 1.2334 -1.0847 0.2229 -0.2636 0.2089 0.324 -0.6554 -0.0642 -0.5462 0.532 1.7662 1.982 -1.9512 0.7023 2.1028 0.791 -0.811 -2.3117 -1.4722 -0.3678 0.4282 -1.2442 1.2661 0.9506 2.2596 -1.7013 -0.9065 -1.6699 0.2904 -0.5575 0.705 -1.0308 -0.8438 0.5402 1.5665 -0.1277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00024E8E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 85.3164 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18041552525684052077 10591671 39 18042139806996015564 10608611 8 18336265643809626492 10646746 165 18041279868301125246 10871710 139 16892595117278641372 11132069 177 17676207931524869909 11405975 8 18192430775211194257 11615757 297 18059857229321941314 11759241 127 18260828219578548429 121448 382 16877663474552753203 12236239 1 16988848271558642224 12403259 226 18191022301401594974 12403259 415 18409173194838072872 12403260 363 18338793412799926848 124424 183 9151174242584598147 12553582 1 15554158207888887993 12670546 177 18201717366346779094 12670546 56 17168414991964388008 128620 24 18342176661154100807 12916754 54 18341618053302021306 13224815 77 18409730621167957715 13583140 156 17458340866527741784 14251764 38 18040718077773447500 14787075 74 18200591518111230595 15196674 1 18410292475899541196 15961568 22 17676775378689372060 17349148 13 14996006548996721347 17980427 23 17240492411233933093 1813 80 14261343656936344947 18186145 218 18200319814417272238 192875 21 14779267514194695743 19422 9 17489310728737252891 19489759 90 17022618684568526129 19930381 70 18340485680911761976 200 152 18131067108938514587 20645477 56 18339360889696513232 20645477 70 17988652861356801398 21079973 296 18187089476857560691 21709351 56 18270116799589770670 221490 88 18339649914867397830 22393880 68 18263363581702223734 23227448 37 18266457800959830468 23402539 116 17603862342929152251 23402655 69 18129943377615570996 23557571 272 17968106295810014017 23559900 14 18121493562264009002 23598288 3 16629689414265116049 2871803 45 18408599237084074983 3268164 11 17530962462986531983 3323516 105 18201994438992404649 341906 21 16950279598627336492 351380 180 17676202489780186924 4325135 7 18201717387853095031 474229 33 18339078293179645186 5104073 3 18335421214368237264 5281201 14 18341618066566471820 58051976 378 18410009965830327071 633830 44 17845950523735760088 6913067 236 18263347213571049005 9709674 26 18338521815916252623 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 395.76 10.05 2.39 1.12 0.68 0.43 0.02 1.74 -0.59 0.99 -0.23 -0.9 0.11 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 831.292 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 227.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 14 -0.15 15 -0.3 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.81 20 0.28 3 0.03 39 0.15 4 0.27 40 0.27 41 0.15 42 0.15 43 0.15 5 0.27 6 0.27 7 0.18 8 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 3 5 9 10 hydrophobe 3 6 11 12 hydrophobe 5 3 8 13 14 15 rings 6 13 14 16 17 18 19 rings 20 0 0 0 0 0 0 0 1 1