11031065 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 17 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 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 4 5 24 12 14 6 8 15 7 9 16 7 10 17 18 19 9 20 21 22 23 11 12 13 25 26 14 27 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 4 2 8 6 15 2 1 5 2 7 9 16 1 1 6 4 10 7 17 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 4.7882 -3.2401 2.5543 -1.9199 -3.0581 -0.9793 -1.7468 -2.0072 -2.8096 0.4843 1.1083 1.2447 2.4546 3.1267 -1.7598 -3.8954 -0.9971 -1.9394 -1.2334 -2.5553 -1.0314 -2.2569 -3.7512 -3.3059 0.5712 0.8366 2.951 0.1016 0.2628 -1.1625 0.9064 -0.771 -0.2917 -1.4405 1.2742 0.1132 -0.1385 1.1028 -1.2304 1.2129 0.0607 1.7644 -1.4623 -0.4965 -2.2453 -1.8691 2.2139 1.3791 -0.4029 0.4833 -0.1673 1.9955 -2.2346 2.1766 0.5829 -0.746 0.2221 -0.5731 0.2865 -0.8457 -0.1455 0.914 1.5077 -0.4927 -0.5464 -0.1061 -0.2161 0.1584 -1.2308 0.4049 -1.9276 -0.8652 0.7206 1.0531 1.3959 2.2992 1.9302 -1.6686 -0.8518 -0.0645 -0.2568 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A8521900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.4927 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18409724071785923342 11471102 22 18187091654294924048 12251169 10 18410579495599779654 12382932 28 18412262805142122912 124424 183 17531236249523389652 12500047 106 15936678303271143231 12696612 119 18335994133009408236 12932764 1 18261399952734730510 13024252 1 15140959556875673149 13296908 3 17748829596407529518 13693222 15 18041001777473787699 13764800 53 16343161142374326739 14144814 61 18412826867471039758 14943859 89 15554455084723680623 15309172 13 18410014342449779630 15653759 3 17458062659767980700 15775835 57 17632582617169592393 16945 1 18411709776410194213 17802600 8 18272926146050856176 17844478 74 17822016397361132149 18186145 218 18202288022046457460 18522853 276 18343581854194371688 200 152 18271794757592372063 20201158 50 18113335297359154771 20279233 1 17603866684766496531 20281407 28 17022904523564357666 20361792 2 14490477520921029951 20528008 55 18409724080154331415 20645464 45 18341618105026212895 20645476 183 8214144027845687361 22445834 79 18408886217654867290 22485316 2 15357691990170715592 2306618 200 18410852144825327209 23402539 116 17346587600013307069 23557571 272 14908179772188862497 26918003 58 18187367662073822123 2748010 2 18048597019246752806 305870 269 16988291854276962519 3248919 1 18060423512180533959 369184 2 18335704949025090111 465052 167 11892493126184701913 568465 68 17604167972559102640 57812782 119 17967812760222231921 81228 2 16371842937871393573 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 280.02 6.91 1.38 1.03 5.31 0.06 -0.2 -0.14 -1.71 -0.11 0 -0.59 -0.14 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 600.972 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.18 10 -0.14 11 -0.15 12 0.16 13 -0.15 14 0.49 2 -0.9 24 0.36 25 0.15 26 0.15 27 0.15 3 -0.62 4 0.27 5 0.27 6 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 cation 1 2 donor 1 3 acceptor 6 3 10 11 12 13 14 rings 7 2 4 5 6 7 8 9 rings 14 3 3 0 0 0 0 0 1 1