216416 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 23 25 25 26 26 27 27 29 29 30 30 31 25 28 24 62 13 14 20 5 6 11 32 7 10 33 8 34 35 9 12 9 36 37 17 18 19 21 22 23 38 15 39 40 16 41 42 16 43 44 45 46 24 47 26 48 27 49 25 50 51 29 52 30 53 24 54 55 56 28 57 28 58 31 59 31 60 61 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 4 5 11 6 32 2 1 5 4 7 10 33 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -2.6713 6.5952 -6.1492 2.6329 2.4237 3.0402 3.5615 4.3567 4.4334 1.0488 1.486 3.7289 -7.274 -6.6477 -8.4579 -8.0477 5.4539 0.8842 -0.0177 -4.9663 1.4184 0.5099 4.7411 5.6031 -3.8109 -0.3695 -1.2715 -1.4475 0.3673 -0.5413 -0.6126 3.5104 2.4905 3.1547 2.2697 4.5077 5.1824 3.0651 -7.1463 -7.426 -6.7068 -6.0496 -8.6455 -9.3721 -8.7415 -8.0415 6.1417 1.6936 0.1076 -4.6627 -5.158 2.1743 0.5245 4.8459 -4.0421 -3.6153 -0.5021 -2.0755 0.3111 -1.3066 -1.4319 6.5521 -1.9678 -3.3942 -0.8088 1.7298 0.4164 1.4232 -0.5775 0.6494 -0.4841 -0.2266 2.7196 -1.6304 -1.2025 -0.9253 -0.5158 -0.3369 -1.4369 -1.2269 0.197 -1.6242 3.5423 2.7984 -2.5739 -2.4776 -1.1536 -1.8142 -0.39 -1.3956 4.4497 3.7057 4.5313 2.2359 0.7054 2.3471 0.8267 0.2657 1.3397 -1.7206 -0.8725 -2.2896 -1.9714 -0.3621 0.4638 -1.1106 -0.8407 0.7295 -1.3627 -1.5644 0.9621 -1.5508 -2.6899 3.486 2.163 -3.3772 -1.2579 -0.098 -2.5939 -0.0562 5.0919 3.7667 5.2367 -4.0408 0.0504 0.0778 0.4149 0.1776 -0.6407 1.628 -0.4268 1.6648 0.6744 -0.4545 0.0329 -1.3452 1.2628 -0.9553 0.5981 -0.8604 0.8271 0.4943 -1.2364 0.6471 -1.0885 1.023 -1.1754 -0.0886 -0.2219 0.6644 -1.0663 -0.1158 -1.2209 0.8904 -0.2315 -0.2579 -1.702 2.2084 2.1311 2.6812 1.4494 -2.202 2.2986 1.2581 -1.2824 -1.6782 1.0532 0.6924 -1.541 -1.1151 1.6671 1.1337 -1.9967 1.6994 0.4632 -1.867 1.9022 -1.8995 -1.2872 0.0104 1.4096 -1.7154 -2.0949 1.6587 -0.3355 -0.6475 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00034D6000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.08 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18409166589246995396 10721379 63 17387148635470085916 10763959 59 18408884071046730821 11297750 10 18341040814931513784 11331351 85 18272649026524184277 11456790 92 18410022027169406137 11578080 2 15909334544874727232 12166972 35 18041003942612286333 12422481 6 17917159286117654481 12645989 146 18413669123981212791 13782708 43 17896045511139686099 13785724 45 18411143536585703094 13878862 14 18191850418636589565 14400156 96 17915444202671291969 14725015 67 18339636738324816146 14866123 147 17905886981704937466 14955137 171 18408324406253018063 15131766 46 16197870714213455946 15183329 4 15984831462935124987 15348495 7 17969506099278369083 15419008 47 17967808337123453077 15420108 30 17551777545472546920 15927050 60 17472142774162407730 17868525 174 18338235002484915313 18335252 114 18410565202956297983 19301679 30 18192992621828610130 21360442 67 10015866479590084661 23559900 14 18339640157128924067 23845131 108 17474952021786485177 24771293 8 18127677426180018912 24893992 56 18334858325936872851 249057 25 17775014518306881571 249057 3 18342740741064489391 3103668 31 18117557332359431613 3383291 50 16035784639441919270 4144715 1 18044663229342937915 58902169 19 18130497622815217255 59520757 100 17901382299429745597 6086070 43 18118374411570049023 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 621.25 17.81 4.93 1.36 40.63 6.94 -0.08 -17.87 -2.28 -4.62 0.74 -0.4 0.29 1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1352.243 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 337.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 22 11 7 10 25 15 14 20 8 19 18 9 21 17 26 5 4 16 3 6 12 13 24 23 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.36 10 -0.14 11 -0.14 12 -0.15 13 0.27 14 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.27 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.28 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.81 30 -0.15 31 -0.15 38 0.15 4 0.14 47 0.15 48 0.15 49 0.15 5 0.29 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.45 7 -0.14 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 cation 5 3 13 14 15 16 rings 6 10 18 19 26 27 28 rings 6 11 21 22 29 30 31 rings 6 4 5 6 7 8 9 rings 6 7 9 12 17 23 24 rings 31 2 2 0 0 0 0 0 1 9