9651 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 6 11 14 39 17 21 12 15 20 6 7 8 10 9 22 11 13 12 23 24 14 25 26 16 27 17 28 29 15 18 16 30 31 32 33 19 19 34 35 36 37 38 40 41 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 8 10 1 1 6 1 9 5 22 2 1 14 2 16 9 30 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 -1.6725 -3.2431 -2.2389 3.4833 0.3678 -0.84 0.4182 1.6207 -1.6812 0.0596 -0.7865 2.9436 1.4218 -2.1379 2.7203 -1.0603 -1.0551 1.1629 -0.0611 3.8691 -3.2908 -0.4986 1.4477 1.7548 -2.563 -1.0844 0.78 3.6984 2.859 -2.4801 2.5207 3.3765 -1.2039 1.9126 -0.2265 3.0156 4.4091 4.5555 -3.543 -3.5481 -2.9973 -4.1694 0.0324 -1.9103 2.8183 -0.2391 -1.109 -1.1236 0.3718 -1.6815 -2.4007 -1.8334 0.9391 -1.5775 1.1578 -2.7293 0.5769 -2.5335 2.2862 2.5331 3.0899 0.4715 2.861 -1.0039 -2.7462 -1.2097 -2.2881 -3.2361 -1.7588 -2.1497 -2.1063 -3.7701 0.0035 1.3933 -2.9892 3.1897 4.1572 0.7407 1.3917 -0.1363 -2.1943 1.8498 3.4751 3.3108 0.9003 -0.6935 0.631 -0.1336 0.1847 1.1761 -0.0312 0.8795 1.1012 -1.1121 0.3755 0.104 -0.5844 -0.3227 -1.0803 -1.34 0.2377 -0.7213 -0.3146 1.0789 -0.3354 2.2153 1.0911 1.862 1.7436 1.4883 -1.9229 0.6602 -0.8531 -0.3447 -1.9948 -1.4107 -2.316 -1.1576 -0.439 1.7094 0.8286 1.6789 -1.5742 -0.6665 -1.1926 0.1348 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000025B300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 72.2539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 46.079 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18338807804839774846 10871710 139 18191323756455780332 10967382 1 17903081031787568224 11578080 2 17559667528721767305 116883 192 18340771541101952423 12011746 2 17757842121785701702 12035758 1 17621047460621736746 12553582 1 18120953942598923370 12788726 201 18336265759752521336 13004483 165 18268124600600752658 13140716 1 18122074349105483761 13965767 371 17841472285684675026 14790565 3 16965793983011765937 16752209 62 18411146852479914302 16945 1 18262817253356361066 17492 54 18262228903256761757 19591789 44 17833552297255380183 20511035 2 18045799891994289842 21041028 32 18192152818002862667 21197605 99 18265920024653893297 21524375 3 17905327329927365610 22112679 90 17984436396834571514 22182313 1 18051719666850998523 2334 1 17762071229678807241 23388829 49 18194680591119221104 23419403 2 17541612474273621180 23557571 272 18343863329687943114 23559900 14 18269284474468592036 238 59 17036388706307640484 2748010 2 17904509331888853265 3060560 45 17689717458964545903 34934 24 18335984246110516480 352729 6 18194975036459426281 6338986 31 18196369445079422926 6438718 38 18131354107243012295 81228 2 18408882949374386530 84936 31 16261204395605740606 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 409.58 4.69 4.19 1.17 2.1 1.74 -0.03 -0.01 0.24 -3.39 -0.49 0.04 -0.46 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 899.375 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 218.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.36 10 -0.29 11 0.08 12 0.27 13 -0.14 14 0.42 15 0.41 16 -0.29 17 0.08 18 -0.15 19 -0.15 2 -0.68 20 0.27 21 0.28 27 0.15 3 -0.36 33 0.15 34 0.15 35 0.15 39 0.4 4 -0.81 5 0.28 6 0.28 7 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 5 1 5 6 7 11 rings 6 5 6 9 10 14 16 rings 6 7 11 13 17 18 19 rings 7 4 5 7 8 12 13 15 rings 21 3 3 0 0 0 0 0 1 1