11031759 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 8 8 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 35 2 36 2 39 2 40 2 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 44 16 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 41 42 43 1 1 2 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 1 1 1 1 1 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 -8.275 -7.2651 1.7563 0.47 2.9959 -0.7675 4.2806 -2.0876 5.5548 -3.3605 6.8738 -4.6482 8.1431 -5.9037 9.42 -7.187 1.7638 1.784 0.4693 0.4301 2.9806 2.9811 -0.7521 -0.7302 4.2835 4.2967 -2.0739 -2.1394 5.5188 5.5595 -3.3663 -3.337 6.9293 6.8516 -4.6718 -4.6475 8.0862 8.1946 -5.8909 -5.9199 10.2931 9.5283 9.4182 -9.1107 0.6505 -1.3804 0.4532 -0.3743 -0.4439 0.5253 0.3867 -0.2518 -0.463 0.5959 0.3143 -0.2336 -0.5389 0.6403 0.2795 -0.1599 1.0652 1.1416 -1.0012 -1.048 -1.0704 -1.1183 1.1748 1.1837 1.0359 1.0462 -0.9476 -0.8707 -1.1528 -1.0878 1.3129 1.1834 0.9838 0.9603 -0.9152 -0.8643 -1.2222 -1.1615 1.2962 1.2597 -0.3798 0.9508 0.8848 0.1378 0.0672 -0.0293 0.0787 0.026 0.0519 0.0206 0.0723 0.001 0.0787 -0.0903 0.013 -0.0471 -0.0361 -0.0481 -0.1464 -0.012 0.9888 -0.7747 -0.8738 0.8903 -0.8481 0.9165 0.9044 -0.8561 0.9565 -0.8043 -0.8477 0.9059 -0.7741 0.9806 0.74 -1.0162 0.8807 -0.8739 -0.9064 0.8507 -0.8916 0.8648 0.8297 -0.9518 -0.1763 0.7113 -1.0584 0.1014 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A854CF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.0839 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.356 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18343023294557324777 12091667 2 17530684304246806301 13533116 47 17023171696152319512 13885169 127 18412545384083924545 14123256 10 18410575080373386372 14251764 18 17748823007996172146 14251764 46 18410575084663078915 16120349 18 17822294630756178468 17834076 25 18410292510180021729 18006028 8 18413107259979257528 21150785 3 17530684307787367132 21315763 28 18409448081414274148 22224240 67 17240763995417879698 232437 2 18411982468189697583 23521765 1 18341894090834051076 246663 6 17561084705026364884 28498 318 17131835348473580244 33684 2 18410573980856483848 4325135 7 18261110772671145334 59567204 34 18200876163756020865 67123 10 18409449198284742420 8209 1 18410573985156732384 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 31.29 0.88 0.61 11.33 0.09 0 1.05 0.8 -0.65 0 0.1 -0.01 -0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 574.107 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 29 131 125 130 50 6 38 26 59 72 119 47 32 102 88 4 34 48 129 31 40 79 135 8 90 16 71 85 104 105 142 74 17 76 36 14 114 100 141 123 109 67 138 108 107 87 146 144 69 21 80 54 134 83 99 137 46 42 150 3 96 58 113 45 148 64 101 11 92 112 140 10 51 68 23 65 147 15 5 139 24 37 39 52 57 84 56 27 33 49 82 97 81 70 43 66 103 60 98 149 116 28 77 63 18 12 35 106 55 9 95 143 120 61 115 145 41 132 124 111 13 122 126 20 53 73 117 30 128 22 19 62 78 93 7 94 127 110 86 91 118 2 25 136 121 89 133 44 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.65 14 0.06 16 0.66 2 -0.57 44 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 16 anion 16 0 0 0 0 0 0 4 1 1