3179836 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 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 7 7 7 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 26 27 28 28 29 30 30 31 31 32 32 33 33 33 34 35 36 36 36 16 20 25 28 26 28 11 16 46 17 19 20 8 9 22 29 10 29 12 13 37 14 38 39 15 40 41 15 42 43 44 45 17 18 47 48 49 50 21 51 52 22 23 24 53 54 25 55 27 56 26 27 57 58 59 30 31 32 34 60 35 61 34 35 36 62 63 64 65 66 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 17 6 16 18 47 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -4.3115 0.3296 -1.8195 -4.1535 -2.4508 -1.5504 2.1256 2.6699 2.9119 4.0989 -3.1145 -2.1539 -3.6071 -1.441 -2.3925 -3.114 -2.1742 -2.9261 -2.4524 -0.1682 -2.9434 0.7055 -2.0417 -4.3022 -2.5398 -3.8727 -4.7808 -2.8481 3.9208 4.9908 4.7539 6.2737 7.0764 5.7957 7.3155 8.1901 -3.9457 -1.4486 -2.7212 -4.3926 -4.0176 -1.1876 -0.504 -1.8992 -2.6859 -1.4667 -1.4361 -3.2225 -2.295 -3.8517 -3.2788 -1.9042 0.6136 0.4265 -0.9862 -4.9978 -5.83 -2.5784 -2.8947 3.769 6.4912 5.5977 8.3094 8.6931 7.8198 8.9268 -1.5253 -1.302 3.1555 3.6447 -0.7004 -2.036 -1.9481 -0.7877 -2.8575 -2.2646 0.398 1.5449 0.0143 1.1359 0.1862 -1.5827 -2.6195 -3.8917 -1.6595 -1.803 -0.2473 -2.2165 0.7622 0.0296 2.0437 2.323 1.3363 4.1661 -1.0307 -0.087 1.1642 -0.4159 1.752 2.0827 0.5026 2.7336 0.7299 1.7363 2.4666 0.7116 -0.999 2.0078 0.6163 -0.7781 0.5783 -0.8519 -2.8878 -4.4153 -4.5729 -3.7234 -2.3665 -1.7231 -3.2927 -1.6614 0.6048 -0.7655 1.5604 4.9231 4.6432 1.4558 -1.3816 3.0523 0.2327 2.5971 3.7627 2.6118 0.5884 -2.0799 -1.1026 -1.4501 1.7035 -0.899 -0.127 0.221 -0.6905 -0.7299 2.3612 2.648 3.7515 3.934 4.6622 0.8602 0.2594 -0.0994 -1.9931 -1.0681 -1.8559 0.103 -1.5294 -2.0593 -1.4143 -1.6126 -1.9369 -1.1278 -0.1783 -0.0451 0.5276 -0.4876 0.2144 0.6571 -0.358 0.3535 1.7298 1.8331 2.8271 4.0685 3.8056 4.5453 3.7015 4.8302 5.6414 1.9018 1.0188 0.8174 -0.6805 -0.658 -2.0894 -2.9419 0.2825 1.0033 -1.3667 -2.3153 -2.0918 -1.8731 -0.142 0.8839 -0.9374 1.1063 -0.7048 1.3159 0.2938 -0.448 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030853C00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.8095 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10816530 145 18267029533879207955 10930396 42 17749393723567015209 11479125 193 17910673164200332033 13627167 48 18131081398627278124 13761468 95 17775289335298605180 13911987 19 17560791135364142991 14020679 6 17095523963670432669 14114206 34 16917062226949512248 14705955 166 17531254954333324153 15183329 4 17060060389459708582 16067690 210 17822837685609038640 16114785 44 18113338596458781203 21033648 144 18342179977143666918 21033648 29 17967255286774495966 21223535 225 16486981709169643632 21927370 108 17974296713568218971 22122407 14 18263356998102810698 3383291 50 18113616815945103375 3552219 110 17916589898636373975 376196 1 17391903752798440285 4616759 239 16660919010796429904 469060 322 18261685881534530914 5104073 3 17677035885936117906 57527585 21 16916505844227692297 6608658 132 17132113554579310562 7288768 16 17386847201854235189 9981440 41 18115025187160829591 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 687.5 16.08 4.26 3.59 44 0.96 5.44 9.68 -1.66 -2.51 -1.91 -7.5 1.81 2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1490.931 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 5 90 205 75 113 183 216 118 42 122 7 120 49 144 10 20 28 27 257 178 232 236 200 21 36 187 142 250 119 19 219 56 235 31 244 83 263 242 61 204 194 121 197 32 124 179 196 258 212 157 62 209 18 100 140 206 47 251 172 76 139 69 173 30 112 159 128 246 91 195 53 60 215 94 57 103 241 171 154 34 239 259 268 245 153 107 71 86 254 110 80 133 162 170 70 175 228 168 148 29 208 55 87 43 203 81 44 98 12 230 247 77 167 48 198 65 266 182 129 96 220 207 147 126 155 149 109 262 188 108 146 240 137 256 130 54 33 73 135 143 51 17 264 223 11 138 37 186 229 125 85 88 8 221 41 84 201 267 39 225 180 68 59 150 134 193 202 227 145 213 25 105 6 238 214 176 78 210 104 165 163 9 226 136 72 52 156 192 248 181 102 243 22 115 66 152 114 185 224 82 79 16 249 234 260 95 13 106 23 74 141 58 101 217 177 4 127 158 255 40 261 67 45 191 237 190 253 50 131 265 218 161 46 233 184 14 26 189 132 64 116 3 252 166 199 211 174 160 111 24 63 97 231 1 2 169 151 93 222 38 123 164 117 92 15 89 35 99 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.57 10 -0.23 11 0.3 16 0.57 17 0.36 19 0.44 2 -0.57 20 0.57 21 -0.14 22 0.32 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.56 29 0.46 3 -0.36 30 0.05 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 0.14 4 -0.36 46 0.37 5 -0.73 55 0.15 56 0.15 57 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 0.58 8 -0.71 9 -0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 8 10 29 cation 5 11 12 13 14 15 rings 5 3 4 25 26 28 rings 5 7 8 9 10 29 rings 6 21 23 24 25 26 27 rings 6 30 31 32 33 34 35 rings 36 1 0 1 0 0 0 0 1 2