2753 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 20 21 21 22 23 23 24 24 12 16 17 25 6 12 13 20 25 50 7 8 26 9 27 28 10 29 30 11 31 32 11 33 34 35 36 14 37 38 39 15 40 41 16 42 43 44 45 19 21 19 20 23 46 22 22 47 48 24 49 25 51 2 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 2 1 1 2 1 1 1 2 1 1 2 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 3.5965 -1.3342 -8.6052 4.5597 -6.5305 5.8985 6.422 5.944 7.8178 7.3411 7.8617 3.4855 4.4058 2.1349 0.9986 -0.3414 -2.6167 -4.7918 -3.483 -5.2132 -3.0362 -4.3405 -5.7366 -6.985 -7.4523 6.557 6.4502 5.7659 5.2457 5.6358 8.1338 8.5337 8.0288 7.3239 7.2565 8.8896 3.3947 4.7197 5.0612 1.8782 2.2262 0.9067 1.2376 -0.2805 -0.5625 -3.1354 -2.3936 -4.6656 -5.4076 -6.8132 -7.6926 0.8766 0.0047 0.1514 -1.0073 -0.723 -0.4733 -0.1563 0.7615 0.4598 1.3749 1.6883 -0.2733 -2.3686 -0.9807 -0.1342 -0.8609 -0.174 0.734 0.9144 -0.5413 -1.441 -1.6294 1.8456 1.6503 0.302 -1.2352 -1.0735 0.5378 1.5374 0.4881 0.7354 -0.2871 0.6801 2.2911 2.4888 2.0626 -2.7675 -2.3824 -3.0274 -1.2516 -1.8914 0.8021 0.1715 -1.7651 -1.1395 1.8965 -2.3142 -2.6221 2.8327 -1.6577 2.4696 0.5402 1.2177 -1.0824 -0.4075 -0.5968 -0.4759 0.927 -1.3798 0.8809 -1.4234 -0.0236 0.1078 -0.9146 0.1205 0.6929 0.6829 0.7686 0.2563 0.7126 -0.1381 0.3765 -0.0798 0.1803 -0.2592 -0.6831 -0.9156 1.5285 1.4626 -1.0492 -2.3967 1.8934 0.516 -1.9212 -2.0245 0.4195 -0.0875 -0.8607 -1.9634 -0.3357 -0.9101 0.7236 0.1273 1.7197 1.2996 -0.3557 1.024 0.4359 -0.3792 0.4865 -0.8775 -0.319 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000AC100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.0906 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.549 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11891339754891014734 10076449 9 17917430956675714075 10595046 47 18129947775593536642 10835480 77 18410296921560003194 11135609 127 18337106886913394924 11315181 36 17846781815357410913 11408170 132 18341058398226891452 11646440 116 14273736266042671806 11719270 70 18201999907341055238 12082328 90 18343301440723209015 12166972 35 10879989164570482778 125118 31 18040157314543513188 12616971 3 12901837155082307402 13673619 4 11455891347523116554 14118638 360 17632583712613229618 14150023 24 15285350713737962761 14251764 18 18259985980781605220 14251764 46 18409165511478982707 14344974 52 17749105622246966191 15183329 4 18342742900926019952 15348495 7 13479429317809129148 15461852 350 18130786793824585335 17093844 174 17530686524528543091 1818759 1 14189574165737607221 2026 5 13972864732035406756 20281389 69 16732699441439893838 20554085 129 18334846234929013802 21095086 128 12895359897918181276 21150785 3 17561081410396169128 21267235 1 8862946082910571010 21792934 111 14273732962722470863 22224240 67 15140961764198739537 23035841 295 10087640394546666840 23081809 10 16845021104443694194 23559900 14 18059847381557920689 23576562 1 17986949845982375277 246663 6 13110964236145316229 249057 3 18201998867478265501 33532 11 11527955538984050476 335352 9 18271800226003468549 34797466 226 15626222434120985048 397638 26 13912323503678915376 4073 2 18187370947318375434 44555599 121 17967540086050859764 45377200 153 14620503579909711117 5937810 71 17988932128530905553 5969126 39 14908184127596899003 9953998 17 12251903694711092953 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 486.92 28.96 1.76 1.1 2.51 0.13 0.12 -10.96 6.99 0.3 0.31 1 -0.09 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1021.259 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 303 40 36 178 46 66 291 91 204 104 67 10 82 5 22 47 181 110 158 300 122 319 305 254 165 93 118 144 34 100 84 75 171 86 287 207 202 59 212 249 243 280 105 142 7 48 62 145 166 296 306 63 73 124 39 23 237 68 50 55 211 214 143 265 314 147 31 276 304 71 313 201 117 25 64 260 114 43 213 137 141 250 89 11 323 53 294 325 134 76 52 42 252 235 37 174 238 61 27 175 229 16 259 139 45 14 24 225 81 310 196 54 133 194 77 253 217 179 262 94 149 101 311 230 246 164 90 328 197 190 187 247 78 87 6 191 329 130 222 268 180 3 129 72 315 85 148 302 107 177 318 74 261 307 157 273 316 95 226 234 218 198 41 136 298 244 184 270 320 103 109 278 183 292 284 69 32 125 13 4 330 258 108 182 266 70 255 170 123 264 308 272 203 30 21 2 80 150 156 206 83 221 88 51 236 120 154 317 282 227 192 219 113 290 274 112 97 193 65 233 185 223 312 248 205 324 26 60 33 92 167 8 12 275 38 99 119 189 240 98 232 288 241 29 20 279 251 239 295 140 162 176 163 309 44 159 115 79 326 200 283 127 121 168 188 111 216 289 208 301 9 102 160 96 199 186 263 172 49 285 132 277 209 19 169 58 321 293 267 17 245 28 228 153 231 126 220 286 173 57 155 161 195 269 242 151 256 56 106 131 18 224 297 210 215 322 281 35 15 116 146 257 152 135 128 138 271 327 299 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 12 0.57 13 0.3 14 0.06 16 0.28 17 0.08 18 0.03 19 -0.15 2 -0.36 20 0.12 21 -0.15 22 -0.15 23 -0.18 24 -0.14 25 0.62 3 -0.57 4 -0.66 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.37 51 0.15 6 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 6 17 18 19 20 21 22 rings 6 5 18 20 23 24 25 rings 6 6 7 8 9 10 11 rings 25 0 0 0 0 0 0 0 1 2