15907 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 4 5 6 20 6 12 13 7 8 14 15 9 16 10 17 11 18 11 19 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 4.313 -1.3754 -4.663 -2.3195 -0.0569 -3.7217 0.3192 0.9182 1.6705 2.2696 2.6458 -2.2103 -2.1987 -3.8983 -3.8838 -0.3822 0.631 1.9502 3.0185 -4.5295 0.667 -0.7886 0.7701 0.2812 -0.4513 -0.2962 0.8918 -1.4488 1.2376 -1.1031 0.2402 0.895 0.9138 -0.9514 -0.8925 1.7189 -2.4967 2.2881 -1.8909 1.2626 -0.004 0.0049 0.0048 0.0056 0.003 -0.0165 0.0018 0.0021 -0.0004 0 -0.0013 0.9091 -0.8834 0.843 -0.9201 0.0041 0.003 -0.0009 -0.0007 0.8325 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003E2300000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.8079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18410295800130258214 11062470 55 18411418418676805464 11401426 45 18272365399747700608 11471102 20 18410853243951417461 12346645 6 18271807895644220190 12932764 1 16844996949341431537 13380535 76 18409731785120373810 13922767 16 18341610447057417016 14325111 11 18410855482040893639 14911166 2 18341341058640644012 14993402 34 17489870448801317252 15775835 57 18342175591670262479 20201158 50 18335140886226960667 20279233 1 17821736035260960203 20606313 2 18411136930831134156 20645477 70 18340767031650633359 20871998 22 17982170020213607246 23235685 24 18409724097455474320 23402539 116 17775560953077256597 23402655 69 18342451509487027277 366044 4 18411136969992352426 449060 62 18412265025698276154 4990 188 17917439734823716356 528886 8 18411695517409006186 53812653 166 18341326786258604016 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 216.51 7.44 1.31 0.6 5.27 0.18 0 -1.94 -0.02 -0.5 0 -0.07 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 431.043 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 129.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 4 5 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.15 11 0.18 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.36 20 0.4 3 -0.68 4 0.28 5 0.08 6 0.28 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 1 3 donor 6 5 7 8 9 10 11 rings 11 0 0 0 0 0 0 0 1 1