31357 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 15 8 8 8 8 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 2 3 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 2 3 4 5 9 10 11 9 12 18 19 10 13 20 21 11 14 22 23 24 25 26 27 28 29 15 30 31 16 32 33 17 34 35 36 37 38 39 40 41 42 43 44 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 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 -0.0186 1.2473 -1.2877 0.0025 -0.0321 3.5653 -3.6053 0.035 2.5508 -2.5864 0.0167 4.9957 -5.0326 0.0669 6.0032 -6.0494 0.1287 3.351 3.4405 -3.4916 -3.3859 0.9063 -0.8442 2.6409 2.7102 -2.765 -2.6505 0.9037 -0.8722 5.1086 5.2151 -5.2393 -5.1491 0.9385 -0.825 5.8313 5.9381 7.0208 -5.9812 -5.8901 -7.0645 1.0287 -0.7445 0.1493 0.9624 1.2399 1.2056 -0.6395 1.7824 1.3354 1.2384 -2.9584 1.0076 0.9382 -1.528 1.0918 0.9864 -3.972 1.3791 1.3286 -5.3979 0.7285 2.3795 2.2805 0.6247 -3.0941 -3.127 -0.0393 1.643 1.5697 -0.1106 -1.3352 -1.36 0.0511 1.728 1.5898 -0.0654 -3.7872 -3.8554 0.7336 2.4212 1.1996 2.3838 0.721 1.1391 -5.556 -5.6265 -6.1071 0.8627 -0.1099 -0.1148 1.107 2.1216 -0.6904 -0.7041 0.5224 0.3958 0.386 0.0026 -0.2175 -0.2262 -0.618 -1.3192 -1.3035 -0.0945 -1.5791 -1.0035 -1.0281 -1.5867 1.1754 1.1568 0.7025 1.2734 1.2627 0.6931 -0.6087 -0.6133 0.1079 0.6478 0.6654 0.0596 -1.2566 -1.2446 -2.1864 -1.648 -0.9585 -1.5866 -2.2 -0.9405 0.5083 0.5248 -0.9279 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007A7D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.6658 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12516196 113 9799689302891430964 12555020 224 18341626888898731260 13052359 8 18339361993192099226 13257819 37 18335432295468412518 13968360 50 18336255752463189543 167882 2 18190184494900235826 17539 30 17979634868348234870 17980427 23 12829787236113767337 18006028 8 10231757773082685132 187816 3 18202288008792810304 18915476 22 18265066751574069147 19427546 20 17976270346193876964 20388580 30 17909819943450561239 20602899 9 18342185478875096504 20645477 70 18191853536882689301 22849339 104 18195552469786505334 23598288 3 17753347648831979294 266924 1 17771914835312960161 298252 57 18114180856324521416 3060560 45 18335696135309619909 3250762 1 17623842835321768817 5104073 3 9294136142554839237 58779409 8 18266454485023668023 59025328 239 16262054880935753150 6025842 7 18265604408607307439 81539 233 18261106331880624381 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 330.22 10.83 5.14 1.25 0.66 13.56 0.28 -13.01 -6.87 -0.49 -0.54 0 -0.62 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 586.076 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 214.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 82 172 169 159 113 60 17 138 65 35 167 118 62 142 50 27 158 91 55 3 187 64 128 63 144 143 4 129 22 5 147 61 161 2 177 76 21 53 179 81 98 125 148 136 155 79 103 131 25 107 57 86 116 15 97 133 124 154 94 39 152 28 75 31 115 96 122 24 164 45 43 6 184 102 168 89 137 29 20 119 186 153 182 38 134 23 58 114 121 7 175 19 88 132 69 87 163 126 83 51 171 77 127 105 30 80 112 156 73 146 176 47 13 66 101 16 100 150 72 34 173 54 165 37 56 181 157 183 151 149 36 10 33 95 141 48 120 104 71 160 85 185 99 135 78 123 180 59 70 46 68 9 130 110 49 174 106 74 111 84 14 108 162 93 40 8 18 109 117 32 44 145 67 170 92 12 140 139 90 11 41 178 26 52 42 166 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 8 1 1.51 10 0.28 11 0.28 2 -0.55 3 -0.55 4 -0.55 5 -0.7 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 15 hydrophobe 1 16 hydrophobe 1 17 hydrophobe 1 5 acceptor 17 0 0 0 0 0 0 0 1 1