18753004 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 29 29 30 30 31 31 32 32 32 34 34 34 35 35 36 36 36 37 37 37 38 38 39 40 40 40 41 41 42 20 22 12 27 37 28 33 40 12 13 16 28 32 34 39 42 11 12 14 15 13 17 18 19 20 43 44 45 21 46 47 22 48 23 49 24 50 25 27 29 23 51 26 28 26 52 53 30 31 54 33 55 33 56 35 57 58 36 59 60 38 39 61 62 63 64 65 66 41 67 68 69 70 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 11 12 14 15 3 1 2 5 10 1 2 3 4 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ncbi.nlm.nih.gov 2012.11.26 50.836 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 14056999438126264236 10165383 225 18408887348138510748 10674148 151 15985108509362462839 11135926 11 18270665520696517703 11991303 11 18335983189918703870 12522641 33 18260548918588856395 12539765 74 17676204641347877491 12788726 201 16630246927528276211 13617811 41 18411421701045312724 13782708 43 12175607482704757460 13811026 1 17894352159498853395 14118638 360 18200876172049887025 15064986 266 18341623560346556073 15131766 46 17024882691908661404 15773216 30 18270124500678084230 15840311 113 14417855839063748214 15849732 13 13623526844551988275 18365409 1 18268992157966597079 20105231 36 16702024197429530813 20771845 171 18187088326386729846 21792938 131 16271372885240087975 21792961 116 16128662912322890817 23569917 315 18272932705184212622 23576562 1 18117846727514182148 24771293 8 17095244696792293725 249057 3 18202280338482204013 335507 130 18408604791177980037 4093350 32 18334011658137064991 4098825 35 18338514137179099417 4112364 45 14418145044834334326 439807 62 13470690339277983900 45377200 153 15912752999851118663 504579 68 17988648492868515881 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.66 27.87 3.06 2.07 23.75 4.98 0.53 -12.93 -5.74 -1.85 -1.02 -2.38 -0.29 -2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1802.952 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 53 131 203 287 158 86 230 200 126 136 120 219 178 79 245 277 122 41 76 68 253 155 196 211 94 264 115 157 52 213 45 278 95 105 70 57 183 25 258 241 123 166 48 276 256 137 80 217 274 171 160 59 150 60 180 112 260 5 162 29 270 188 181 30 189 159 38 100 152 195 283 214 119 187 282 54 132 207 175 222 229 240 292 71 101 39 268 290 286 244 194 176 289 13 138 184 204 267 266 142 85 182 146 98 161 16 252 225 234 227 141 216 168 12 199 250 37 259 24 167 251 280 67 248 255 99 147 102 163 237 198 22 257 64 153 82 177 193 145 233 46 293 108 288 6 43 154 285 31 172 96 209 26 44 117 148 143 114 291 55 254 231 104 164 223 202 247 90 226 262 110 47 14 201 106 75 33 208 42 109 232 249 139 35 192 210 50 56 281 228 269 284 72 107 133 111 34 271 215 83 88 74 144 17 174 62 118 205 186 173 63 89 273 191 116 49 61 11 238 121 128 87 58 32 65 185 236 21 66 261 246 84 170 125 165 265 130 51 78 151 9 15 224 19 81 77 92 190 197 206 10 127 40 235 279 36 28 27 242 263 212 8 91 135 129 103 221 69 113 140 97 179 149 156 239 18 272 73 218 275 220 23 169 134 93 4 7 124 2 3 20 243 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 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 0.54 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.44 33 0.08 34 0.3 35 -0.14 37 0.28 38 -0.15 39 0.16 4 -0.36 40 0.28 41 -0.15 42 0.16 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 68 0.15 7 -0.48 72 0.15 73 0.15 8 -0.66 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 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 29 30 31 33 rings 6 9 35 38 39 41 42 rings 42 1 0 1 0 0 0 0 1 1