60330102 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 8 8 8 8 7 7 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 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 3 -1 9 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 20 20 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 31 18 21 9 9 10 11 13 16 19 48 16 21 18 22 49 32 12 14 33 15 34 35 17 36 37 16 38 39 40 41 42 18 43 44 45 46 47 20 23 21 24 25 28 26 50 27 51 29 31 27 52 53 30 54 32 55 32 56 57 58 59 2 2 1 2 1 1 1 1 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 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 10 5 12 14 33 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 -1.3253 0.135 5.3118 5.7358 -3.4342 -1.2291 -1.6215 -0.41 4.9453 -4.6855 -3.2043 -4.6736 -3.4562 -5.8528 -2.7266 -2.0143 -3.5481 -1.4169 0.1155 0.6229 -0.3038 0.9402 0.9639 1.9628 1.8367 2.3029 2.8003 1.3708 3.1637 2.6979 1.4024 3.5945 -4.852 -2.454 -4.1015 -4.608 -5.6284 -3.9902 -3.8621 -5.8632 -6.7911 -5.9305 -2.5554 -3.4626 -3.5983 -2.5638 -3.6337 -1.5955 -0.6495 0.5909 2.3699 2.9601 3.8438 0.7425 3.8478 2.999 1.2616 0.4711 2.1484 -3.0645 3.6938 -1.9216 -0.4282 -0.2208 1.1417 2.4896 -1.48 -1.203 -0.8169 -0.6112 -0.9792 1.2185 0.0691 -2.058 1.6617 -1.8699 -2.2781 1.5112 2.4022 2.9132 -1.3994 1.0175 2.7974 -0.545 1.4105 2.2978 -2.1883 -0.4798 -2.1232 0.3119 -1.2688 -1.8171 0.0363 -0.496 -0.0073 -1.4191 1.7412 1.5554 0.2877 -0.464 1.0099 -2.3234 -2.7765 -2.8619 -1.4429 -1.9969 0.5054 -0.9177 0.3237 3.485 1.022 2.5978 -2.8724 0.1917 -2.7509 -0.303 0.8396 1.0788 0.1193 -1.6983 1.3055 -0.2467 -0.0921 1.0758 -0.8505 -1.3532 0.3443 0.3918 -1.4886 1.9202 0.048 -0.0415 -1.563 0.0738 2.4308 -0.8175 1.1458 0.1904 -0.8593 -0.9371 2.1402 0.225 -1.5793 2.1772 1.2222 0.1295 -1.1547 0.554 -2.7239 -0.0881 -0.0209 -1.955 -2.1083 2.4233 2.2359 -0.7556 1.0098 -1.1139 0.1605 0.514 -2.6144 -1.1907 1.9711 2.224 3.5148 1.7725 -2.1635 2.8892 -0.5105 2.9498 1.254 0.6809 -1.6684 1.389 -3.619 -2.5062 -2.9603 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0398907600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.112 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 16540448416259515320 1100329 8 18271804652711867819 11370993 70 17326321139533903404 11421498 54 17968094162311430754 11513181 2 17559671939932651350 12035758 1 18060128834822781658 12156800 1 14501408517700495927 12422481 6 18128230442158999728 12596599 1 17489317416481634311 12633257 1 17847062198542243247 13140716 1 18200873001752203055 133893 2 18125995212139192511 13402501 40 18341890749534189099 16090146 7 16702306759318564031 17492 54 18263669357698808572 18336668 15 18344145895196151816 20600515 1 18060429022792659182 20691752 17 18263911276242805599 20764821 26 18192435392486192763 20905425 154 17771901898654686518 23559900 14 17676492774162063623 350125 39 18272087167471701377 35225 105 17761457367087970814 392239 28 18341057380156248211 4112364 45 15769773606770095515 460360 51 18192712478565463671 469060 322 18264791881708348795 5895379 119 15697183810127747739 6669772 16 17829344814755738828 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 610.16 9.32 3.73 2.16 2.03 1.53 -0.18 -4.58 -2.91 -1.17 0.36 0.19 0.05 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1299.685 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 181 111 339 230 345 223 137 266 296 5 2 29 52 190 85 320 252 140 307 186 80 225 311 197 16 272 267 318 310 127 44 288 324 4 132 14 64 151 276 133 187 334 346 92 194 94 256 3 220 178 219 146 167 302 260 247 201 83 211 214 216 308 65 200 277 295 340 198 75 141 185 114 298 210 321 215 285 240 259 328 6 303 316 45 88 138 202 255 301 284 102 116 335 74 99 143 152 323 10 121 84 207 228 327 262 241 97 23 269 282 205 280 144 93 279 32 26 173 38 248 169 156 305 101 41 209 289 344 131 294 157 54 342 136 273 67 36 338 189 183 204 188 58 162 171 233 145 251 192 179 222 108 217 89 119 236 66 95 13 208 19 325 115 193 35 232 337 150 270 159 265 50 245 286 199 69 149 60 275 283 314 91 124 227 317 341 235 48 166 110 309 278 191 104 49 300 174 168 46 319 203 160 82 51 268 287 322 261 68 326 238 39 109 170 257 103 90 24 62 224 77 312 226 25 175 112 292 106 234 148 37 18 231 59 57 264 196 125 27 336 333 153 73 30 253 20 12 246 155 244 281 70 123 330 206 263 107 163 7 195 105 31 128 120 274 177 213 315 221 56 291 9 304 254 72 297 249 15 182 61 142 147 313 76 63 229 154 299 40 122 113 237 134 8 164 118 243 271 306 165 212 17 184 258 22 242 250 293 79 331 126 117 129 100 218 135 158 343 34 42 53 98 71 130 176 28 81 11 290 33 329 43 78 55 332 172 239 87 96 180 21 47 139 86 161 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 0.27 11 0.27 13 0.33 15 0.06 16 0.44 18 0.57 19 0.1 2 -0.57 20 0.09 21 0.69 22 0.12 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 30 -0.15 31 0.14 32 0.13 4 -0.52 48 0.4 49 0.37 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 -0.66 8 -0.55 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 1 8 donor 6 19 20 23 24 26 27 rings 6 22 25 28 29 30 32 rings 6 6 7 16 19 20 21 rings 32 1 0 1 0 0 0 0 1 30