18753009 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 67 68 69 70 71 72 73 17 17 8 8 8 8 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 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 27 28 28 30 30 31 31 33 33 33 34 34 34 35 35 35 36 37 37 37 38 38 39 39 39 40 40 41 41 42 20 22 12 27 37 29 32 39 12 13 16 29 33 34 36 41 11 12 14 15 13 17 18 19 20 43 44 45 21 46 47 22 48 23 49 24 50 25 27 28 23 51 26 29 26 52 53 30 31 54 32 55 32 56 36 57 58 35 59 60 61 62 63 38 64 65 66 40 67 68 69 70 42 71 42 72 73 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 10 11 12 14 15 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 67 68 69 70 71 72 73 0.2115 -0.7482 1.5747 4.4068 -4.4737 7.6386 2.2443 -5.472 -4.3251 0.1052 0.4193 1.3844 1.6803 -1.0902 -0.0549 3.5474 -0.3473 2.212 -2.1868 -1.1261 4.6333 0.174 1.4433 -3.3193 -2.2585 -3.3551 5.0123 5.2636 -4.4629 6.0215 6.273 6.6519 -5.4172 -6.6432 -7.7782 -4.757 4.8564 -4.6241 7.9762 -4.0082 -3.7314 -3.5506 -0.8536 -0.1911 0.8636 3.7432 3.5351 -1.3262 3.1692 -2.2314 1.8397 -2.3023 -4.2327 5.0118 6.3184 6.7653 -6.4404 -4.8818 -6.9599 -6.3572 -7.4736 -8.1045 -8.6369 4.659 5.904 4.2655 -4.9838 8.7772 7.1368 8.3789 -3.8833 -3.3908 -3.066 0.6716 -4.8836 2.2586 2.5025 3.3005 -0.4221 0.1622 1.2012 -0.6381 0.2822 -1.1072 1.0684 -1.1181 0.8806 0.3059 0.506 -2.2608 -2.2681 1.2302 1.0917 0.2728 -3.4296 -3.433 1.7909 1.6526 2.0022 1.2824 -0.9705 2.1555 1.0486 -1.2043 -0.1947 -0.1351 1.4868 2.0576 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ncbi.nlm.nih.gov 2012.11.26 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10079526 1005 17489312970884300999 11007060 377 17417516025357729708 12166972 35 13190354473592951277 12422481 6 18335991951303477214 13782708 43 18040433309041493592 144659 39 18334570213985963010 15198563 99 8862666854144338242 15320294 125 15864074269661880507 15815584 197 18058187066869858805 16994733 274 15697707156419860570 17349148 13 15357704105898995701 17913733 40 18060143115457321022 19246450 95 18411973668577545538 19315958 150 18267879302750631133 19319366 153 17774434967244642735 21033648 29 18272646857713405888 255183 313 18342451582111451806 354706 109 18338225064072959083 392239 28 18202291324338082121 4173938 306 18187352217698759461 4340502 62 18272373023193286870 4403749 210 18340205314014981845 5080951 261 18115291363205562543 563151 74 18059581230882271995 57527293 21 17531256083650974428 6691757 9 18196626628385849886 6695519 79 17845111647935900531 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.66 17.82 4.39 2.7 13.05 3.69 -0.21 -8.19 -14.79 -3.21 0.44 0.65 0.37 2.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1803.787 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 456.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 277 279 47 19 169 286 263 103 187 257 145 188 137 259 148 189 4 56 71 264 23 288 184 29 37 202 140 161 139 159 186 284 270 289 124 282 13 268 91 212 155 21 108 86 129 236 266 22 233 222 14 252 150 167 158 54 267 97 57 183 134 178 220 246 255 244 272 98 63 138 24 50 90 227 144 251 156 278 168 69 7 262 249 209 117 113 25 194 198 16 204 70 193 230 64 146 201 121 248 153 219 132 78 171 196 166 256 60 163 106 58 62 111 28 27 55 206 94 125 243 95 40 112 291 149 190 172 197 30 213 203 59 122 235 217 82 33 224 26 123 274 12 133 39 126 281 73 185 38 225 157 46 231 215 65 102 269 191 218 250 36 200 42 214 290 151 61 51 130 45 164 182 11 118 83 43 53 100 104 34 147 85 143 128 131 240 3 105 177 245 75 52 136 254 20 135 5 192 287 152 239 44 114 226 66 48 247 276 176 170 253 228 80 116 49 180 232 101 265 72 292 142 242 234 211 208 41 238 9 35 68 6 77 181 17 81 216 210 165 207 205 141 89 261 160 2 76 92 109 199 229 260 67 258 175 241 99 88 221 15 115 87 154 285 179 127 223 93 96 237 31 84 280 119 173 120 283 162 32 10 271 275 273 74 79 195 174 8 107 110 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.18 10 0.35 11 -0.14 12 0.57 13 0.12 14 -0.14 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.14 22 0.18 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.54 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.44 34 0.3 36 0.17 37 0.28 38 -0.15 39 0.28 4 -0.36 40 -0.15 41 0.16 42 -0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 67 0.15 7 -0.48 71 0.15 72 0.15 73 0.15 8 -0.66 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 7 10 11 12 13 rings 6 11 13 17 18 22 23 rings 6 14 19 20 24 25 26 rings 6 21 27 28 30 31 32 rings 6 9 36 38 40 41 42 rings 42 1 0 1 0 0 0 0 1 1