11502659 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 9 9 9 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 22 23 24 25 26 27 27 28 28 30 30 31 29 29 29 8 16 39 16 25 20 25 26 31 9 11 32 10 33 34 12 35 36 13 14 13 37 38 15 17 40 18 41 19 18 42 43 20 21 23 24 44 23 24 26 45 46 47 27 28 29 30 48 31 49 50 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 8 4 9 11 32 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 -5.2814 -3.2597 -3.9259 2.4045 1.6137 -0.7383 -4.3497 3.7835 4.0267 4.2007 4.7048 5.4025 5.4368 4.8133 6.2722 1.3444 5.6389 6.3685 0.0267 -0.9991 -0.2579 -2.5956 -2.3045 -1.5714 0.5536 -3.9649 -4.7862 -6.0883 -4.3239 -6.522 -5.6221 3.9835 3.2184 4.9421 3.2926 4.3411 5.3916 6.3258 2.198 4.2498 6.8566 5.7129 7.0157 0.5108 -3.1137 -1.7789 0.7571 -6.7796 -7.5326 -5.9111 0.3346 -0.3718 1.4905 0.3739 2.3742 2.6913 -1.41 0.8233 1.8175 1.1042 -0.3754 0.165 -0.7034 -1.1982 -1.8316 1.1364 -2.322 -2.6383 0.6388 1.469 -0.6372 -0.2816 0.9861 -1.0944 3.0776 -0.7476 -0.5208 -1.0058 0.2151 -1.6927 -1.8667 1.3456 2.5525 2.3868 0.5389 1.8382 -0.4628 0.7575 -0.3109 -0.9649 -2.0859 -2.9483 -3.5103 -1.3094 1.6163 -2.0841 4.063 -0.8595 -2.0797 -2.3954 2.7584 2.4151 1.5113 -0.2383 -1.1925 -1.61 -1.6257 -0.268 0.8747 2.2119 -0.2237 2.1656 0.9333 -1.3582 0.9248 -0.6906 -1.3494 -0.2081 -0.6329 -1.1136 -0.1162 -0.5486 -1.0609 -0.0756 -1.6221 -0.5123 0.5797 0.5256 1.7912 -0.6029 -1.642 -1.2139 0.9561 0.6638 2.4546 3.0136 3.0647 2.1879 0.4803 -2.2587 1.806 -2.2336 -0.2005 0.252 -1.4296 0.3237 -2.0228 1.3506 -0.6673 -2.5442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AF844300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.0554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.859 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15123787413673466674 10319926 262 16845304808059778516 10928967 22 17967527969979474114 117089 54 17533490141620028922 11796584 16 15430304871650713577 11991303 11 17026269999740118125 12128747 34 17274826826691124010 12166972 35 18341613762946359817 12236239 1 18272936068142481375 12342043 65 18200027340599185086 12403259 118 15626502795794161784 12422481 6 18272376330012286036 12596602 18 17632574959164204786 12760667 363 18113618962837699678 13533116 47 18059573624569102306 1361 87 17240493510872050706 13673619 4 18340489972532688574 13782708 43 18340482275556083894 13862211 1 18260261958158096183 13914758 101 18409727353621147825 14211702 104 18266740366880216575 14739800 52 17273133741777465449 14950920 106 17489862735251082728 17349148 13 18340494468883503461 1813 80 18260551138538400652 18222031 100 18259983799064819668 19377110 9 16271915051988707564 21682296 61 18333732407774247719 23522609 53 18123503589984695084 23559900 14 15647330909663977765 23569943 247 18264767666673334587 2748736 6 10663814166047507958 3004659 81 17022896848779618246 312425 54 18060702788155425746 3383291 50 17894906365120932867 3459 39 12175609660558683254 34797466 226 15357986706088592710 3504750 166 17989201534722906127 3633792 109 18130496454409818319 3663271 9 17632856451510578130 394071 54 18189897689917025288 5104073 3 17418373588735368586 513202 73 18261675857096679911 5265222 85 14707218737919857339 543368 44 8790885168899755479 563151 74 17488165180061985064 77296 10 17274833419323602331 7918774 8 17967822643152963770 86090 222 18409172082764134690 9555976 147 16845302631012818523 9980921 177 16629145168836408803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 596.22 18.05 2.67 2.12 0.25 0.67 1.17 -13.58 4.72 2.12 -1.43 -0.72 0.58 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1336.141 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 27 21 36 11 14 22 28 5 3 34 6 29 35 20 12 30 25 24 16 18 26 15 33 23 31 17 13 19 32 8 10 2 4 7 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.34 11 -0.14 12 0.14 13 -0.14 14 -0.15 15 -0.15 16 0.41 17 -0.15 18 -0.15 2 -0.34 20 0.31 21 -0.15 23 -0.15 24 -0.15 25 0.47 26 0.31 27 -0.14 28 -0.15 29 1.16 3 -0.34 30 -0.15 31 0.16 39 0.4 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 6 -0.62 7 -0.62 8 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 donor 1 7 acceptor 3 4 5 16 cation 3 5 6 25 cation 6 11 13 14 15 17 18 rings 6 19 20 21 22 23 24 rings 6 5 6 16 19 20 25 rings 6 7 26 27 28 30 31 rings 6 8 9 10 11 12 13 rings 31 1 1 0 0 0 0 0 1 3