7911711 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 16 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 14 15 16 16 17 17 19 19 20 21 21 21 22 22 23 23 24 24 24 25 25 26 18 19 7 10 11 21 18 20 27 7 8 9 28 29 30 31 32 33 34 35 36 11 13 14 14 15 16 15 37 38 39 17 40 18 27 20 22 23 24 41 42 25 43 26 44 47 48 49 26 45 46 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 16 12 40 17 18 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 41 42 43 44 45 46 47 48 49 -3.9194 4.686 3.4907 -3.7741 -0.594 6.7185 5.3129 7.438 6.6718 3.3219 2.73 0.5512 2.5407 1.3405 1.1513 -0.8973 -1.6567 -3.0832 -5.3938 -5.1147 3.3724 -6.7031 -6.1857 4.3005 -7.7447 -7.4917 -1.068 7.2877 5.3759 4.7231 8.4569 7.5072 6.9116 6.2555 6.0592 7.6782 2.9947 0.8673 0.5497 -1.3668 2.3469 3.644 -6.9082 -5.9993 -8.7656 -8.3145 4.0449 5.3373 4.2392 -0.8011 0.8488 -1.6467 0.6631 0.1028 0.8154 1.4013 1.4702 -0.7031 0.7224 -0.5296 0.492 1.8602 -0.6451 1.7448 0.3714 0.2 0.1062 -0.4376 0.3592 -2.6679 -0.8296 0.7774 -3.8095 -0.4022 0.3909 0.1466 1.0175 2.4882 1.1985 1.0811 2.554 1.2832 -1.1898 -0.9818 -1.1072 2.8428 -1.6173 2.6408 0.4151 -3.0496 -2.2612 -1.4487 1.3971 -0.6944 0.7138 -4.2202 -3.4644 -4.6095 -1.457 0.8656 1.1225 0.6614 -2.7848 -0.4441 -0.2843 -1.6213 -0.6274 0.8251 0.9527 0.7363 0.6534 0.9083 0.6088 0.6895 -0.4239 -0.2878 -0.6403 0.4741 0.134 -0.9623 1.2935 0.4908 -0.1351 0.9786 -1.7263 0.4721 -0.1542 -1.1887 -1.7199 -1.4806 -2.5635 0.2593 -1.4913 -0.7806 0.5611 1.026 0.4764 1.6714 0.0878 -0.8472 -1.8303 2.166 -0.3666 1.6105 1.4732 0.5515 -0.2523 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0078B91F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.8374 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15285636633637065408 10162869 55 7853570176395942561 10299344 5 18272933816851702299 10319688 140 18337671893919014498 10670039 82 15554179094710312699 10673678 19 17241342398753686348 10674148 151 17346882265419970462 10693767 8 18130229264521240406 11796584 16 15769775793066659036 12236239 1 17846497062566714553 12516196 113 16153704328326172437 12730499 353 17967531272977804738 13383665 225 17677061122383371188 13533116 47 18341608192336750035 13540713 5 18124886660074977960 13782708 43 17532081696666853147 13914758 101 10015591601071061703 14251764 18 18060418015165687783 15183329 4 17203619189553861544 15439362 3 17982448506378981016 15537594 2 18201712959974103278 1577012 14 18131348592990339913 15849732 13 17346881177775853892 18681886 176 16988840617916592392 20771845 140 17632286840907354062 21033648 29 17750491002334633653 21267235 1 17917150598005423841 21521721 280 17822013116243384768 21781051 124 16415199026659958831 21781055 127 16128113173947094835 220451 1 18273209807619406147 23516275 137 17702689694977168950 23522609 53 18129122068205331768 23559900 14 18335979891188109185 255183 451 18126010361080468518 27425 322 17986386918347945468 3004659 81 17418093230254963073 34797466 226 17458349627928625188 4073 2 18268989963095428787 4325135 7 16370723751346366028 46194498 28 17968088669697092702 504579 68 17988349456371737429 5385378 56 15769510759319573015 54039377 194 18199186179876587006 59755656 520 15482665793536383085 6371009 1 8142088675601287670 6679774 75 16916781847707116086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 537.8 21.8 2.16 1.58 10.51 2.27 -0.86 -0.99 -2.39 -4.86 0.53 0.12 -0.06 -2.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1137.045 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 90 113 22 119 104 92 129 83 86 4 40 78 100 106 124 38 76 98 114 64 5 87 2 121 96 111 118 48 136 29 88 107 126 102 14 123 74 108 35 109 127 28 85 82 132 46 15 95 73 6 68 18 84 33 71 25 89 44 12 60 51 99 79 34 50 110 135 72 62 103 55 80 65 134 37 70 133 131 47 67 32 13 120 45 57 130 63 54 115 36 43 75 42 19 27 116 23 24 69 128 26 61 97 30 8 9 39 16 52 66 21 117 77 49 101 3 53 91 93 94 122 125 58 20 112 10 7 17 41 11 56 31 105 59 81 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 10 0.08 11 0.08 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.18 17 0.11 18 0.33 19 0.04 2 -0.36 20 0.23 21 0.28 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 0.49 3 -0.36 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 8 9 hydrophobe 5 1 4 18 19 20 rings 6 10 11 12 13 14 15 rings 6 19 20 22 23 25 26 rings 27 0 0 0 1 1 0 0 1 1