9818479 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 8 7 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 12 12 13 13 14 15 15 15 11 6 8 11 5 15 21 10 11 22 6 7 16 17 18 9 19 20 9 10 12 13 14 23 14 24 25 26 27 28 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 5 3 6 7 16 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 -1.2957 -0.1773 3.5102 -2.4352 2.1079 1.2334 1.6341 -0.6294 0.1541 -2.0042 -1.2917 -0.5268 -2.6951 -1.9368 4.3524 2.0068 1.4836 1.3707 2.134 1.8591 3.6264 -3.3993 0.0169 -3.7719 -2.443 5.3993 4.2598 4.1598 -3.2402 -1.1505 -0.4723 -1.1554 -0.255 -1.4247 1.1202 0.1641 1.2919 0.1731 -2.0177 2.508 1.3585 2.5376 0.5625 -0.2429 -2.3659 -1.5825 1.9401 1.2103 -0.4818 -1.4486 3.4453 1.3944 3.4997 0.2555 1.5215 0.7014 -0.017 0.0845 0.1334 -0.1497 -0.2145 0.2942 0.3315 0.0524 0.145 -0.0941 -0.0272 0.1052 -0.1501 -0.0466 -0.4468 -1.31 -0.2081 1.3712 -0.1962 1.4017 1.146 -0.2479 0.1888 -0.2623 -0.0796 -0.3502 0.0716 -1.5159 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095D16F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.0782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.745 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906172102850815602 10493431 412 18270128902723779985 10967382 1 18194681466881164265 11680986 33 17980754162716344657 12173636 292 18338232644395071204 13027679 85 18267024045089980957 13140716 1 18194684988722620970 13380535 76 18269269063123834686 14614273 12 17972032548548216397 14790565 3 18339936900372162545 15042514 8 18408888446780096635 15309172 13 18195255424909949857 15669948 3 18409443691989112298 15775835 57 18264211309578218112 16945 1 18410848880248846416 20510252 161 18271247131597076560 20645476 183 18042705930571682870 20871998 184 18272655670385001575 21029758 27 18189064251317330089 2334 1 17906450283317733946 23402539 116 18343292687210835063 23463225 33 17974564689625150746 23557571 272 18200326514856404724 23559900 14 18343301441124180748 241688 4 18194400223938105059 2748010 2 15526018823305360993 3071541 12 17331120490440360357 3071541 250 17760656166766909791 43471831 8 18120372060350559579 528886 8 18339072675473133489 54173680 148 18338236067378263826 6333449 129 18411980234880426760 7364860 26 17403734450193999863 81228 2 18339355383089374107 9709674 26 18343306946834755518 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 287.88 4.89 2.98 0.63 5.51 1.05 0 -1.15 0.62 -2.1 -0.05 0.08 -0.05 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 630.531 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 155.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 0.12 11 0.69 12 -0.15 13 -0.15 14 -0.15 15 0.27 2 -0.48 21 0.36 22 0.37 23 0.15 24 0.15 25 0.15 3 -0.9 4 -0.55 5 0.27 6 0.3 7 0.14 8 0.12 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 cation 1 3 donor 1 4 donor 5 2 4 8 10 11 rings 6 2 5 6 7 8 9 rings 6 8 9 10 12 13 14 rings 15 1 1 0 0 0 0 0 1 2