57515357 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 16 16 9 9 8 8 8 7 7 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 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 25 23 28 28 24 26 12 15 13 27 10 11 13 27 28 40 12 14 16 29 30 18 15 17 31 32 33 20 21 19 22 19 34 35 24 36 25 37 23 38 27 26 26 39 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 22 17 38 23 1 27 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 4.691 6.6754 1.155 -0.3739 -3.0024 -4.8549 1.9269 -2.5895 4.1349 -1.5327 -2.3057 -1.7814 -3.888 -0.2335 -4.0675 -1.7909 0.7858 -0.7579 0.5247 -0.5324 -2.5707 2.127 3.1076 -0.0535 -2.0919 -0.8333 2.948 5.1837 -3.2381 -1.6535 0.0193 -4.2745 -4.9549 -0.9564 1.3101 0.0858 -3.5576 2.3152 -2.6997 4.2276 1.2188 -0.7068 -3.7716 -4.8725 2.654 0.1719 0.3293 0.6749 -0.2415 1.5413 -0.4687 2.5084 0.9042 1.4342 2.2309 -1.643 2.2759 3.3368 3.2247 -2.1725 -2.2044 2.1552 1.3476 -3.2632 -3.2954 -3.8248 0.4403 0.0158 -0.7858 -0.1826 0.7106 3.0017 2.1511 4.0723 3.8801 -1.7504 -1.822 2.7968 -3.7347 -0.9151 -1.1581 0.1067 -0.6407 1.3408 1.2508 -0.491 1.3327 -0.7301 0.8671 -0.329 -1.588 0.6518 -0.2816 -0.8468 0.4282 -0.807 -0.3926 1.1208 0.5919 -1.0924 0.2041 -0.9437 -0.4909 -0.3667 0.9297 0.6443 0.671 0.0185 -2.0746 -2.4197 -1.6145 -0.3249 1.0659 1.8959 0.9603 -1.8798 0.4405 -1.8027 1.7152 1.6204 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036D9D5D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.7787 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18411135878596002969 11756154 5 18263644120481409818 12156800 1 16737820988156591378 12553582 1 17548135987986799510 12633257 1 17982478149920393763 12712778 12 18266441265778709840 12788726 201 18201449098416121913 13140716 1 18198625621876473257 13631057 29 17832149690392759116 13726171 33 17835840677839244052 14251757 5 18265626561774307100 14725015 67 18339919432950432099 14866123 147 18410578422269932155 15420108 30 17629763375690282885 15422964 175 16967448773632796255 15439362 3 16964622457414417004 15927050 60 18268996397710526263 16112460 7 18059024985157113977 16120349 306 18267576923497925152 16719943 64 18410573964215055146 17627616 140 17975978665879154218 17859628 97 18408882910767224697 17909252 39 17905338673600717008 20764821 26 18337402534543541570 20775438 99 16473138006302268687 23466295 7 18189342444691386434 23559900 14 18270955860549621368 3383291 50 18339073890991615523 392239 28 18194131711684896939 445580 42 18410292562067879992 484989 97 18191577774091864951 5265222 85 18408609153794868316 5309563 4 16896806259317947870 5385378 56 18052264990686795089 6287921 2 17765992805339678579 7097593 13 16683462533860631411 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.81 9.44 5.56 1.25 14.05 5.15 0.02 -0.97 0.23 -3.78 -1.85 -0.1 0.06 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1174.549 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.8 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 42 14 37 27 35 31 24 30 38 28 39 13 41 36 34 3 8 11 29 43 9 4 20 26 32 6 7 33 25 44 12 17 10 21 16 23 40 18 15 2 19 22 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.24 10 0.12 11 0.44 12 0.08 13 0.57 14 -0.15 15 0.34 16 -0.14 17 0.03 18 -0.15 19 -0.15 2 -0.38 20 -0.15 21 -0.15 22 -0.18 23 0.12 24 0.19 25 -0.15 26 0.19 27 0.62 28 0.58 3 -0.19 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.19 40 0.37 5 -0.36 6 -0.57 7 -0.57 8 -0.48 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 9 23 27 28 rings 6 10 12 14 17 18 19 rings 6 16 20 21 24 25 26 rings 6 5 8 10 12 13 15 rings 28 0 0 0 1 1 0 0 1 6