9983449 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 8 8 8 8 7 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 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 20 20 20 21 21 21 22 22 23 23 24 25 26 26 26 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 12 14 11 44 13 45 15 47 12 16 17 17 18 16 27 24 25 26 19 22 52 19 27 12 13 38 39 14 40 15 41 42 43 18 46 19 21 23 25 22 48 49 50 51 24 28 29 53 30 54 55 56 31 57 32 58 33 34 32 59 60 35 61 36 62 37 63 37 64 65 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 11 2 12 13 38 1 1 12 1 5 11 39 1 1 13 3 11 14 40 1 1 14 1 13 15 41 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 56 57 58 59 60 61 62 63 64 65 3.706 6.2993 6.4996 3.799 2.7089 1.1404 1.7763 -3.6199 -1.303 -0.3379 5.1221 3.9366 5.2053 4.7451 4.2064 1.7701 2.2851 0.8071 -0.2785 -3.8136 -3.7392 -2.4425 -4.3433 -4.2105 -3.3756 -3.2963 0.6781 -4.926 -4.6328 -1.9095 -5.3532 -5.2079 -1.7245 -0.8334 -0.439 0.4519 0.6491 5.0091 4.1395 4.5102 5.548 3.3385 4.9728 6.1696 6.4671 2.8502 3.1183 -4.5925 -3.8422 -2.3954 -2.4667 -1.2188 -2.9135 -3.3906 -4.0507 0.5973 -5.0456 -4.5477 -5.8041 -5.5512 -2.5584 -0.9743 -0.2855 1.2997 1.6504 -1.0077 0.4582 0.6647 -2.7389 0.8028 2.008 0.7423 -0.6464 3.0395 1.9558 0.8654 0.028 0.5136 -0.9339 -1.3861 1.0976 1.3726 1.8442 2.278 1.4584 2.9586 3.512 0.6796 -0.6523 0.6396 -1.8201 1.2189 0.9582 -1.7239 -2.3182 -0.1036 -1.4232 -3.2501 -1.8397 -3.7121 -2.3019 -3.238 1.9423 -0.4688 1.1481 -1.6124 -0.8007 -1.3197 0.6722 0.3787 1.2918 -2.787 3.3805 3.3016 3.2698 4.6062 3.2605 0.8525 -1.5563 -2.5931 0.9785 1.9809 -2.7547 0.1054 -2.2323 -3.6453 -1.1093 -4.4433 -1.9322 -3.5964 0.1119 -1.0796 1.6313 2.3412 -1.0554 -2.0875 1.1871 -1.0328 -0.6005 1.3026 -0.3842 -0.8671 1.0892 1.1017 2.4472 -0.1065 -2.228 -0.7664 -0.012 -0.438 -0.4627 0.1282 0.609 0.2108 -1.4334 -1.8154 1.8129 1.8612 1.0057 -1.5104 2.6669 2.2437 -0.4982 -2.2458 -0.2156 -1.9631 -0.948 -0.5455 -1.8233 1.6516 0.7853 2.7628 3.2246 -2.0194 2.5598 -3.1465 1.6482 0.0821 -1.501 1.1965 0.0646 -1.5863 -2.3884 -2.8763 -1.6299 2.8676 2.2071 0.6835 3.6334 2.8835 0.071 -3.0375 0.5726 -2.5325 -0.7273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009855D900000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.6443 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 97.139 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10939801 23 18264498445643890116 11513181 2 17988071184913869478 12107698 1 17895198843872050097 12422481 6 18196639714676810618 12633257 1 17632294618327872377 12788726 201 18413101780154356342 13726171 33 17696505105184350428 14279260 333 17822003182543575530 14395042 24 18056767749001897695 14765038 42 17775015599552054176 14840074 17 18411985749549655410 14950920 106 17677059061136425051 16110190 28 18269845370357266981 16112460 7 17987523773840517697 19319366 153 17320726163026203349 20764821 26 18201147862505450573 20775438 99 12617017601502350801 21796203 349 18049196472307279065 392239 28 17775275033157456784 5265222 85 18342186608789404508 56638632 33 17187824438448102882 7226269 152 17846505837200613744 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 708.08 12.79 4.09 2.55 8.45 1.3 -0.79 -0.73 -7.46 -2.38 1.1 -0.11 0.77 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1567.88 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 375.5 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 197 75 23 3 276 38 273 41 116 190 244 207 112 191 173 147 10 181 313 5 198 72 166 242 287 221 103 291 55 310 301 215 186 167 201 217 175 145 268 234 9 298 87 233 257 161 312 278 271 92 282 200 238 185 206 117 322 131 134 300 209 86 288 25 202 188 132 174 71 143 235 156 35 136 318 27 74 82 67 220 189 177 285 142 47 138 104 133 236 125 31 169 123 249 160 314 110 228 317 265 284 95 187 199 97 308 211 58 108 260 195 150 52 16 113 203 163 275 178 293 281 172 90 137 222 245 224 296 40 226 135 246 213 73 130 320 13 8 115 183 78 208 266 26 292 29 15 89 274 269 149 151 193 170 102 263 18 248 53 219 65 289 129 299 164 232 154 227 302 158 272 122 192 231 286 24 96 264 243 98 56 114 252 324 168 19 68 218 176 28 182 290 157 105 91 305 253 240 111 307 165 64 256 76 57 84 80 309 44 101 77 304 279 321 42 159 62 205 280 254 255 85 237 39 54 323 59 121 124 118 283 120 70 109 216 277 14 303 17 162 250 61 239 148 225 171 146 294 210 194 127 184 34 100 63 93 140 6 141 88 204 81 49 229 311 295 152 106 261 315 180 258 20 139 247 319 69 270 11 32 241 316 33 251 179 30 128 214 107 46 83 43 51 12 262 50 48 259 230 297 94 119 267 153 37 21 99 36 66 4 155 144 306 60 223 126 196 22 212 2 45 79 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.56 10 -0.62 11 0.28 12 0.54 13 0.28 14 0.28 15 0.28 16 0.11 17 0.04 18 0.23 19 0.41 2 -0.68 20 -0.18 21 0.18 22 0.37 24 -0.15 25 -0.3 26 0.4 27 0.47 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.4 45 0.4 46 0.15 47 0.4 5 0.05 52 0.4 53 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.57 8 0.05 9 -0.87 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 19 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 9 cation 1 9 donor 3 5 6 17 cation 3 5 7 16 cation 3 7 10 27 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 5 8 20 23 24 25 rings 6 23 24 28 29 31 32 rings 6 30 33 34 35 36 37 rings 6 7 10 16 18 19 27 rings 37 4 4 0 0 0 0 0 1 3