20395 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 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 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 15 16 16 17 17 19 19 19 20 21 21 22 22 22 23 23 24 24 25 25 26 26 27 6 9 12 18 18 5 7 8 6 10 28 11 29 9 30 31 12 32 33 34 35 36 37 38 13 14 39 40 16 41 17 42 18 19 21 43 20 44 20 45 22 46 47 48 23 24 49 50 51 25 52 26 53 27 54 27 55 56 1 1 1 1 2 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 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 5 4 6 10 28 3 1 6 1 5 11 29 3 1 15 18 19 21 43 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 -4.0467 1.0147 2.4062 -1.7433 -2.2253 -2.9479 -2.8296 -0.9401 -3.5879 -3.1077 -3.411 0.2057 -2.5658 -4.6813 2.8581 -2.9911 -5.1065 2.0998 1.8966 -4.2613 4.1103 2.5335 5.2971 4.0234 6.4455 5.1718 6.3828 -1.3728 -2.2524 -3.5218 -2.4276 -1.5372 -0.5105 -4.4652 -2.9647 -3.3241 -2.6076 -4.0627 0.8161 -0.1214 -1.5724 -5.3556 3.1762 -2.3327 -6.0952 1.0334 1.4679 -4.5923 2.9444 1.7785 3.3341 5.3549 3.0963 7.3882 5.1224 7.2766 0.9966 1.8006 0.7532 2.2771 1.0122 0.2231 3.0591 3.0883 2.2146 1.2024 -1.1579 2.2726 -2.256 -1.3283 0.6042 -3.5252 -2.5976 1.0413 -0.1411 -3.696 -0.1828 -0.4933 0.4977 -1.5545 -0.2238 -2.276 -1.6106 0.3862 0.0729 3.4149 3.9417 3.5256 3.9219 2.7627 1.9855 0.2398 1.8011 1.6832 2.9411 1.4516 -2.1356 -0.4873 1.5284 -4.3804 -2.7307 0.5008 -1.0361 -4.6842 0.3988 -0.9183 -1.2309 1.5774 -2.1038 0.2943 -3.3553 -2.1722 -1.1226 0.3254 1.8328 -0.0904 0.5057 -0.6186 -0.6901 0.8172 -1.7094 1.7539 -0.1921 1.3947 -0.3501 0.3579 -0.5664 0.0421 0.7501 0.6831 -1.5143 0.5921 -0.2116 -2.8529 -0.0275 -0.0832 0.2982 0.2426 0.4333 0.792 -1.4585 0.0825 -1.2015 1.6254 0.2468 -2.0678 -2.5826 2.228 2.521 1.5203 2.0154 2.0408 -0.7743 0.494 -1.0706 -0.0799 1.1795 -1.7346 -1.0493 0.898 -3.3368 -3.5226 -2.7546 -0.1279 -0.1986 0.4478 0.3537 0.6885 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004FAB00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.8342 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 12 18411135878553811832 11796584 16 18263921047562396682 11828532 37 17972884932591525995 12166972 35 17822294638522939646 12633257 1 16415197935431939606 12712778 12 18337655430960696354 12760667 363 18342454872551914839 12990986 174 18411702105667415482 13402501 40 18201721764567447695 14251751 18 18334859441325648534 14251757 5 18337665330543451659 14251764 30 17898863597869482955 14347332 77 18334574676303892315 14866123 147 18413113840849804715 14950920 106 16629966667304935627 17627616 140 18043526114475249506 1813 80 17899135198973991161 20403669 9 18272658986395302447 20775530 9 18266734865000009059 21223535 225 15357960270786484351 21796203 349 17417259873888186696 22393880 68 18040986328730015040 23466295 7 18409169939463677561 23559900 14 18340753897719971440 2838139 119 9079125431469837082 329604 57 18410859905946840340 439807 62 18334297603943090107 44062 13 18334570235687113449 484985 159 18341054038908698713 5104073 3 18131631180142242512 531348 171 17750788840418823576 54583773 228 18409173234737470998 5486654 36 18201727266631641985 56633871 153 18197501933994313595 6371380 46 18201153244627532649 6431902 208 18412258450309542062 70634741 139 18410296926319044612 77296 10 18335421266752044932 7970288 3 18265334100013686899 9862886 166 18410570682711997152 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.06 14.12 4.16 1.6 15.59 1.19 0.71 9.86 -1.07 -6.27 -0.65 0.12 -0.6 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1117.959 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 5 214 262 83 226 88 189 90 49 95 52 233 70 111 237 301 184 242 19 314 2 295 30 47 33 104 79 48 127 311 174 89 312 28 275 84 291 53 101 256 302 4 303 200 165 283 206 16 252 263 195 100 106 22 276 34 224 292 156 71 72 155 150 300 158 36 299 25 212 73 230 210 15 274 137 125 29 260 87 290 17 219 318 97 173 215 145 131 94 293 154 269 218 164 249 45 7 102 146 6 280 3 209 123 135 61 305 267 43 13 278 239 175 294 228 77 109 223 92 202 199 105 134 197 191 142 59 152 255 257 298 130 266 238 37 270 136 99 307 31 151 245 80 261 198 132 35 21 289 288 306 116 93 107 8 115 192 39 187 55 96 117 227 235 217 85 282 181 236 279 168 204 284 322 160 11 162 69 185 178 186 320 188 273 216 51 167 166 68 241 296 57 26 196 66 277 148 213 82 141 86 171 163 207 42 63 317 203 313 139 243 120 234 103 54 27 259 147 169 308 201 286 177 41 110 113 247 40 229 10 246 190 220 56 58 75 208 20 225 9 309 310 50 176 76 18 179 221 129 108 244 14 124 23 140 316 38 98 319 211 1 118 32 157 159 285 265 264 161 74 78 60 253 180 268 231 12 183 133 121 194 271 240 205 65 281 304 321 122 254 128 287 153 91 81 297 251 272 62 64 222 138 232 24 149 119 182 250 44 114 193 46 144 143 126 248 315 258 170 172 67 112 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.56 11 -0.14 12 0.28 13 -0.15 14 -0.15 15 0.2 16 -0.15 17 -0.15 18 0.66 2 -0.43 20 -0.15 21 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.81 41 0.15 42 0.15 44 0.15 45 0.15 48 0.15 5 0.27 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.42 7 0.27 8 0.27 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 cation 6 1 4 5 6 7 9 rings 6 11 13 14 16 17 20 rings 6 21 23 24 25 26 27 rings 27 3 0 3 0 0 0 0 1 1