11890487 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 47 48 49 50 51 52 53 54 55 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 17 55 23 4 7 8 14 5 10 24 6 13 25 9 11 26 12 17 27 11 28 29 15 18 19 12 30 31 32 33 34 35 16 36 37 38 39 40 16 21 41 42 22 43 20 44 45 46 47 48 23 49 50 23 51 52 53 54 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 7 8 14 1 1 4 3 10 5 24 2 1 5 4 13 6 25 2 1 6 5 11 9 26 2 1 7 3 17 12 27 2 1 9 6 15 18 19 1 1 17 1 22 7 43 2 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 47 48 49 50 51 52 53 54 55 5.9909 -5.8084 2.1607 1.5529 0.0203 -0.654 3.661 1.599 -2.189 2.4197 0.1812 3.8281 -0.6021 1.9369 -2.8274 -2.107 4.6772 -2.8137 -2.4576 -4.3307 -3.9769 4.5141 -4.775 1.7893 -0.2314 -0.6152 3.8361 2.2536 1.5555 2.4044 2.1 -0.3065 0.2753 4.2483 4.5046 -0.4259 -0.1531 2.3461 0.8848 2.4161 -2.5392 -2.2622 4.603 -2.5327 -2.4127 -3.5315 -2.0374 -2.0348 -4.8053 -4.6801 -4.3923 3.6262 5.3783 4.493 6.1012 0.3792 0.5689 0.2244 -0.9686 -1.0753 0.3091 -0.0209 1.5414 0.2793 -2.1571 1.4119 -1.5537 -2.097 0.1744 -0.8731 -2.2078 0.7584 1.6364 0.0729 1.6037 -0.7567 2.2602 0.4903 -0.7986 -1.4214 0.5297 0.2151 1.9355 2.3133 -2.9483 -2.5967 2.389 1.1917 -1.8438 -1.9318 -1.8148 -3.0854 1.0632 0.1272 -0.6946 -2.8949 -2.6764 0.51 2.4347 1.9259 0.0336 0.8914 -0.8613 1.4691 2.5541 -1.5856 2.65 2.7787 2.5413 0.6192 0.2525 1.4216 0.1565 -0.6062 -0.5882 -0.3623 -0.1728 -0.4298 -0.6942 -0.2041 -1.0392 -0.045 0.3621 1.6882 0.1004 0.0946 0.6502 -0.2564 -2.1999 -0.1505 0.7867 0.4755 0.7602 -1.6725 -1.6 0.7113 -1.2343 -1.2159 0.3475 -0.9605 0.7464 -0.9679 -2.11 0.9248 -0.8198 1.4065 0.2133 2.18 1.9688 2.1506 0.8327 -0.8858 1.7135 -0.9535 0.7251 -2.4148 -2.7941 -2.5808 -1.1273 0.2682 1.3504 0.9745 0.9074 -0.5827 -0.6834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B56F3700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 84.5967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259985998114689360 10366900 7 18130774698705991097 10493431 412 18409730681213077671 11089746 13 16988555819046592632 11132069 177 18186800283539639615 11595378 159 17385712574289094784 12236239 1 17346878940165905894 12251169 10 18334016111838757549 12403259 415 18263084327629566117 12403814 3 17458060478246263767 12507560 40 18337674122610622717 12633257 1 18187364380217563323 12788726 201 17346323635386349040 13140716 1 18191307284849829524 13224815 77 18341603824085815462 13288520 33 8070033276322880576 13544592 145 18341623564293903006 13583140 156 17275103981162999063 13675066 3 18334016068804727525 14178342 30 18264205987982220362 14341114 176 18410301276503776113 14787075 74 18272647970115125753 14790565 3 18048323537743055500 14955137 171 18187093870725376476 15163728 17 15553064125695782713 15196674 1 18410011018044826799 15209294 21 18342459257291264601 15238133 3 18201173103981114017 15295992 7 17917426557832592211 15788980 27 15791723092822911660 1601671 61 18411418436558508972 16945 1 18338786901065270142 1813 80 16732989712483253444 19784866 170 18408322190017874614 19862831 5 12823294606697368271 20645477 56 18334290963675256469 21033648 29 18341035334031342553 21033650 10 13758083969748147491 21267235 1 18335994060364469494 21421861 104 17896026669001730874 21637258 2 14418137370101848377 22182313 1 18041552529709643423 23402539 116 18341043090335382444 23559900 14 18340200805243663966 2838139 119 16630527315124146937 296302 2 18060700593400464863 335352 9 18411417281254394430 350125 39 18192996134614907669 3545911 37 18411984654428011712 5104073 3 18335421235821968194 542803 24 17632858616057751569 633830 44 18343295934011029478 7495541 125 13118285901592182100 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 461.59 10.81 2.21 1.23 1.04 0.39 0.15 -3.67 -3.55 0.6 0.01 -0.8 -0.15 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 982.332 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 256.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 11 1 -0.68 15 -0.28 16 0.14 17 0.28 2 -0.57 20 0.06 21 -0.14 23 0.49 51 0.15 55 0.4 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 7 10 12 rings 6 3 4 5 6 8 11 rings 6 5 6 9 13 15 16 rings 6 9 15 18 20 21 23 rings 23 7 7 0 0 0 0 0 1 5