9548884 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 8 8 8 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 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 22 6 42 23 55 23 5 6 24 25 7 26 27 8 28 9 29 30 10 31 32 33 34 12 35 13 14 36 37 16 38 39 15 40 41 23 43 44 18 45 20 46 18 21 47 48 49 20 22 50 51 52 22 53 54 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 1 8 4 28 2 1 8 6 31 10 12 35 1 1 15 13 45 18 17 49 1 1 16 12 46 20 19 52 1 1 21 17 53 22 19 54 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 -3.0976 4.7886 5.3342 -1.4006 -0.6923 -2.5121 0.3832 -3.6096 1.1166 -4.0228 2.9306 -3.479 1.593 3.2263 1.337 -2.8998 -0.8209 0.3142 -0.5771 -1.6068 -0.4813 -0.377 4.553 -1.8215 -0.6612 -1.4141 -0.2265 -2.0516 -0.072 1.1082 -4.1286 0.428 1.8965 1.5904 -4.8479 3.7416 2.9276 -4.3269 -2.8125 1.6113 0.7913 -2.3851 2.4442 3.2405 2.0703 -3.5816 -1.1169 -1.6952 0.2999 0.3742 -0.7995 -1.2829 -0.3018 -0.1037 5.6527 -0.908 -1.7871 0.361 -2.1458 -2.4229 -1.0865 -3.4982 -1.4476 -3.7584 -0.7341 0.8589 0.58 0.909 -0.5229 2.2782 0.4663 2.8464 3.0988 1.0279 0.6644 3.2862 2.5132 -0.5789 -3.0809 -1.827 -2.7487 -1.5032 -0.1352 -4.4315 -3.1842 -2.3833 -4.128 -4.512 -2.8483 -1.1452 1.1513 1.5978 1.2754 1.0452 0.1955 0.5858 -0.6618 -0.7877 -1.2677 2.6337 0.217 1.8015 3.4139 4.0663 0.5742 0.5766 0.5759 4.3528 3.0067 -1.8112 -2.7202 1.0802 0.5766 -1.5049 -0.1726 -1.4311 -0.3369 -0.471 0.9691 0.5885 -0.7799 1.0678 -1.5239 -0.204 -2.0845 2.4457 -0.8501 -1.7987 1.7136 2.7422 0.5451 1.638 0.5107 -1.8989 -2.2516 0.5845 0.1915 -1.1718 -0.6879 -1.0969 -0.6736 1.7358 0.8221 1.3477 1.1689 -1.4601 0.0325 1.1321 0.3472 -2.3565 -0.8581 -3.3347 0.5149 -1.0071 -2.8067 3.2557 -0.9091 -1.1917 -2.2985 2.0206 0.7498 3.7758 0.6738 2.5697 1.5438 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B45400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.8215 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 17691072199245750869 12422481 6 17904792997563188345 12633257 1 17775293742109137344 13965767 371 17625007961501879587 14251757 17 16008739247531696836 14840074 17 18337122180557946578 19777482 4 18333454248386052692 20600515 1 18340768268632356708 21315764 21 18043233842408841661 23419403 2 17271687802318925896 3027735 51 18263632970772715158 35225 105 17200489854595786861 445580 8 18268734752080817537 469060 322 18334854996129319226 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 455.72 7.45 4.57 2.6 6.97 0.83 -0.07 2.98 -1.97 0.71 0.69 -1.67 -0.94 -2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 861.883 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 279.3 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 103 158 84 126 5 98 54 131 134 144 124 140 79 154 63 41 23 143 105 121 45 119 60 91 10 93 130 148 22 73 27 145 72 8 67 83 153 4 29 24 86 155 160 77 118 82 150 88 109 56 17 113 81 151 44 132 37 25 120 104 35 71 156 61 55 128 122 97 80 107 21 65 129 76 111 50 136 142 39 115 99 11 38 95 138 133 52 16 123 68 152 161 159 157 51 43 7 2 125 36 9 100 110 58 28 13 69 127 57 135 31 101 40 90 26 33 89 139 18 137 14 49 66 34 48 106 47 53 78 114 146 42 19 149 15 147 20 94 96 102 6 87 3 116 112 46 70 64 85 62 108 12 92 117 30 141 75 32 59 74 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 28 1 -0.68 10 -0.29 12 0.28 13 0.14 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 31 0.15 35 0.15 42 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.42 8 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 11 13 14 15 hydrophobe 23 1 1 0 4 4 0 0 1 1