2285526 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 35 16 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 21 21 23 23 24 24 25 25 25 26 26 27 27 28 29 30 30 31 31 32 32 33 33 34 34 35 20 3 4 8 9 11 22 29 29 10 11 12 13 14 15 16 18 36 19 37 20 38 21 39 23 24 18 19 25 40 41 22 22 42 26 43 27 44 45 46 47 28 48 28 49 50 30 31 32 33 51 34 52 35 53 35 54 55 1 2 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 45 46 47 48 49 50 51 52 53 54 55 -1.2022 3.7143 3.2968 5.0273 3.9445 -2.7755 -3.4007 2.498 3.6396 1.1236 2.7892 2.7807 4.442 0.6965 0.2871 1.6954 3.5232 2.722 4.3832 -0.6202 -1.0296 -1.4832 0.9651 1.376 3.4613 -0.0843 0.3266 -0.4035 -3.6791 -5.0611 -6.12 -5.2436 -7.4184 -6.5419 -7.6292 2.1466 5.1109 1.3707 0.635 2.0482 5.0123 -1.6955 1.206 1.9386 3.6896 2.4594 4.18 -0.653 0.0777 -1.221 -5.9682 -4.4146 -8.2651 -6.7067 -8.6401 -1.7323 -0.0683 -0.4486 0.5197 2.7067 -0.8719 1.1102 0.9514 -1.5306 0.4715 2.2647 -2.5495 -1.6194 -0.263 0.7654 3.0304 -3.8112 -3.7007 -2.7707 -0.7223 0.3062 -0.4377 3.9118 2.8831 -5.0426 4.6461 3.6174 4.4988 0.0185 -0.5228 0.3573 -1.8892 -0.1514 -2.398 -1.529 -2.4818 -0.8163 -0.4689 1.3427 -4.5049 -2.8448 0.5315 4.0357 2.1999 -4.8196 -5.4848 -5.7827 5.3321 3.5023 5.07 1.4316 -2.5853 0.525 -3.4705 -1.9251 -1.9137 1.4547 2.7919 1.2624 0.0917 0.6388 -0.4168 0.7337 0.4562 0.7006 0.1606 0.8219 -0.6654 -0.388 1.7595 -0.4155 -1.1001 0.0365 -1.451 -0.4192 1.7284 0.639 0.3818 -1.7652 -1.939 -0.1707 -2.3178 -1.5205 0.0561 0.0935 0.1839 0.0369 0.2193 0.0721 0.1634 1.7004 -0.958 -1.2151 2.6109 0.3203 -2.3341 2.5571 1.4345 -2.3962 -2.9868 -1.917 -1.5736 0.4501 -3.3686 -1.9506 0.2315 -0.0475 0.291 0.0255 0.1903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0022DFD600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.3338 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.699 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 18262784165645809594 10554248 39 18342166770836143551 12166972 35 18342181068402554489 12422481 6 18055925294670009681 12633046 712 17607220097059434839 12788726 201 17897167914409535538 131258 43 18127439833164071534 13533116 47 17704351048240051531 1361 2 18337391642358597715 13785724 45 18270127794727329215 14918310 93 18130519560859020238 15420108 30 17762883769421152192 15448158 6 17702105773062217334 15484559 13 18189904295686723382 17909252 39 18338800018354568180 1813 80 18335701611329267851 18365409 1 17624974224855698494 21987440 362 11998827414865212127 23559900 14 18409729603867766435 255183 451 18341338807851389039 4144715 1 18260835921478218281 46194498 28 18261109694586803261 57527452 28 17917155000388918378 70251023 43 18337961073923804442 9831232 110 18409730673621045735 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 695.75 13.76 6.25 1.84 30.54 2.89 0.11 -12.85 -1.59 -7.02 4.13 -1.86 0.18 1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1496.65 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 390.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 294 274 85 239 84 241 275 115 150 226 264 70 227 173 198 253 143 118 163 282 230 267 292 221 78 105 119 34 212 281 257 172 240 222 22 286 259 26 299 51 228 309 83 189 224 45 121 112 50 27 266 307 35 199 219 296 72 31 245 124 232 252 236 271 23 217 272 196 99 154 304 133 283 55 256 216 254 56 139 122 138 59 223 79 288 181 116 303 135 109 208 301 178 110 202 215 169 285 117 74 291 54 176 151 75 305 193 12 52 295 43 130 262 111 197 21 131 11 127 229 220 108 204 161 107 261 100 171 152 237 194 276 251 158 177 205 213 247 238 265 13 258 214 141 293 137 94 147 206 188 93 279 164 160 273 298 32 248 68 235 255 168 114 167 145 162 191 140 186 142 249 28 67 277 60 63 165 174 77 185 225 48 159 156 179 134 40 243 106 80 96 24 280 231 180 128 200 287 244 66 210 104 25 90 175 136 207 218 289 38 92 300 166 278 7 120 46 182 15 195 209 153 170 89 260 149 87 306 146 190 184 192 129 284 97 157 242 8 290 49 233 95 187 126 61 269 297 234 65 33 69 71 250 123 246 57 302 183 30 3 19 132 103 14 98 39 58 36 144 53 308 81 88 82 102 37 76 113 201 268 47 41 73 10 16 270 211 125 9 203 101 155 263 17 86 29 5 44 148 2 42 64 4 62 91 18 20 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 52 1 -0.11 10 0.2 11 0.72 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 -0.14 18 -0.15 19 -0.15 2 1.45 20 0.11 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 28 -0.15 29 0.63 3 -0.65 30 0.09 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 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 6 -0.23 7 -0.57 8 -0.57 9 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 6 10 14 15 20 21 22 rings 6 16 23 24 26 27 28 rings 6 30 31 32 33 34 35 rings 6 9 12 13 17 18 19 rings 35 0 0 0 0 0 0 0 1 1