125098 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 13 12 36 11 5 9 11 6 10 17 7 18 19 8 20 21 9 22 23 24 25 12 26 27 28 29 14 15 30 16 31 32 33 34 35 37 38 39 1 1 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 5 4 6 10 17 3 1 13 1 14 15 30 3 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 -1.2771 2.1967 -1.0459 0.6861 1.2884 2.071 3.0308 2.2858 1.5525 2.1452 -0.5869 1.3398 -2.7038 -3.0889 -3.2986 -4.5952 0.4834 1.3535 2.6185 3.4928 3.8433 2.9884 1.5627 2.2683 0.9665 3.0115 2.5618 0.9597 0.503 -3.0597 -2.6277 -2.7043 -3.0119 -2.9071 -4.389 2.5136 -5.0124 -5.1095 -4.8188 -0.6325 -3.4324 0.4959 0.5073 -0.0775 0.9755 1.785 2.4041 1.3424 -1.2963 0.1522 -2.3421 -0.5106 0.9382 -1.4673 1.1581 -0.4283 1.6695 0.5037 2.576 1.1466 2.9441 3.1383 0.6762 1.8252 -1.0133 -1.738 -1.9738 -2.718 -0.8055 1.6316 1.2312 -1.1814 -2.4785 -1.5157 -3.8052 0.8159 0.6408 2.2253 -0.0514 0.5554 1.9226 0.3657 -0.8518 -1.6502 -0.7835 0.3932 1.2027 -0.5001 0.8347 0.2462 -0.0246 -0.3306 -1.0491 -0.2791 -1.5084 -2.108 -2.4742 -1.385 -0.4183 1.0375 0.0164 1.6981 1.9918 0.1101 -1.4142 1.2012 -0.3505 0.9706 0.3802 -1.3156 -2.0672 -0.8899 -0.9878 -0.2849 0.6732 -1.0941 -0.3805 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E8AA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.0057 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11265709 11 17976539408251099042 11715629 250 18333446560716203653 12138202 97 17763757876700740364 12730499 353 18336839670916169161 12932764 1 18201164338252906415 13004483 165 17615955626320598810 13294875 104 18272922860791011608 14817 1 14003026263892217738 15852999 172 17969500600892067962 16945 1 17273437151510118052 18186145 218 18059306472960229109 18410436 195 18122057603201978502 19765921 60 18056756748402683664 20645477 70 18202004322176532615 20671657 1 18340202995165035125 21501502 16 18343011199581324399 22112679 90 17629224627238576186 22802520 49 17823152145833758061 23419403 2 17691928645942052544 23526113 38 17486216909196110376 23532345 88 18337101285500100391 23557571 272 17460325575379093043 23598291 2 17986129434372442521 251288 83 10663804270421648613 257057 1 17904478502872279706 2871803 45 17913481617697544711 305870 269 18336260240687923260 58051976 378 18124590048952825799 6338986 31 18050004389962406578 7364860 26 18410007693887676774 74978 22 18201721717607358019 81228 2 17327467917361265082 84936 182 18413108376755085728 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 306.68 6.24 2.77 1.32 7.05 2.09 0.1 -2 -1.75 -2.46 0.37 -0.35 -0.28 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 595.441 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 184.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 178 179 151 103 104 135 29 119 132 82 166 16 161 111 143 123 187 31 59 168 136 114 154 189 188 144 38 115 113 69 86 122 107 142 56 116 89 32 88 95 49 4 146 84 191 15 112 14 46 134 67 54 64 150 158 30 44 22 97 98 108 174 101 43 57 128 164 66 7 133 169 53 171 153 21 170 94 182 160 75 131 109 76 102 186 110 93 72 140 163 175 165 20 183 157 68 6 126 35 120 23 145 92 156 40 25 58 190 71 60 138 2 39 147 185 79 91 124 24 121 130 70 148 3 34 8 73 11 45 80 159 137 125 47 117 26 90 28 78 17 172 155 36 149 61 99 10 33 48 12 100 5 74 18 27 65 81 106 51 37 127 167 173 129 13 162 52 83 50 141 77 19 181 152 42 139 87 9 62 105 184 63 41 176 96 55 180 177 85 118 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 10 1 -0.43 11 0.78 12 0.28 13 0.28 2 -0.68 3 -0.57 36 0.4 4 -0.66 5 0.3 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 16 2 0 2 0 0 0 0 1 1