2104373 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 16 16 8 8 7 7 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 13 14 14 14 15 15 16 16 16 17 18 18 18 20 21 22 22 22 23 23 23 24 24 25 25 26 15 19 21 26 13 17 10 12 27 18 19 20 8 19 20 10 11 14 13 12 17 16 15 28 29 30 31 32 33 34 35 23 22 36 37 21 24 38 39 40 41 42 43 25 44 26 45 46 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 -0.4597 2.2137 -2.7873 -1.7601 -2.4715 1.2953 0.1896 1.042 -1.8961 -2.2677 -1.8763 -2.2366 -2.4321 -1.576 -2.1718 -2.3846 -1.5491 1.7726 0.3779 1.6956 2.6654 2.9734 -0.9201 4.0266 4.702 3.835 -2.762 -2.4825 -1.1233 -0.8561 -2.4729 -2.8197 -1.4102 -2.8789 -3.0007 2.0297 0.9531 2.7302 3.3063 3.8131 -1.6995 -0.2008 -0.373 4.5207 5.7696 4.0759 -3.6602 1.8004 -2.2218 3.5001 -0.1379 -1.6042 -1.5173 -0.4327 0.5313 -0.562 1.6524 1.2099 -1.92 0.536 -3.0697 1.9289 3.0127 -2.0271 -2.1683 -0.5022 0.429 -2.9519 3.9405 0.3921 1.499 2.343 -0.7191 0.6983 -0.4098 1.3206 -2.7871 -3.9054 2.2117 1.3029 2.8251 -1.1384 -2.5151 -3.8596 -3.2506 -2.4642 4.3962 3.3951 4.7354 -0.3899 1.6677 3.2524 -0.361 0.6484 1.8026 1.5673 -1.0659 -0.0213 -1.9074 -1.8519 0.972 0.2212 0.1058 -1.1478 0.6369 2.4152 -0.3627 -2.4282 0.4281 1.2759 -0.8135 -0.7143 -0.2769 1.1732 -0.6196 -0.5051 0.0853 0.7436 -1.8398 3.0068 2.73 2.6671 -1.3747 -0.0752 -2.8366 -3.1798 -2.3095 1.8612 1.813 0.6113 2.1721 0.6685 -1.2331 -1.235 -0.1026 -1.0687 0.0299 1.2759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00201C3500000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.5779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 48.26 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18411983551080768499 10165383 225 17400693299916169949 1100329 8 17690848182283796283 11640471 11 16910294552665743587 12156800 1 13486974389425557858 12422481 6 16612200972971372401 12633257 1 17830732058873549384 12788726 201 18130221554574902625 128993 33 17985570869385295661 13965767 371 18122659130472700723 14142880 1 18201730599468000633 14223421 5 18409168813897753398 14251751 93 18410571816920928130 14787075 74 17759241091233711678 15840311 113 17271485398866139083 17980427 23 17696445422513172130 192875 21 17910645718952108300 19930381 70 17978513036039243497 20600515 1 17903652009193284207 238 59 18051680054246626965 35225 105 18189874556874372872 460360 51 18334859369081714630 469060 322 17971754638330759042 5845 1 18046379497915488889 6287921 2 17485123930203145908 9981440 41 18266442252872244353 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.1 6.04 4.96 1.86 6.74 0.32 0 1.49 0.58 -1.66 0.46 -1.11 0.29 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1070.007 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 317 462 32 82 176 397 165 140 50 70 306 148 195 472 170 207 418 144 242 30 353 413 87 47 42 96 419 29 423 120 218 138 154 19 372 422 214 12 125 80 395 487 221 44 62 424 103 33 75 123 91 151 340 128 162 367 477 106 405 168 20 450 134 35 73 204 166 198 203 200 63 141 14 81 56 121 485 49 1 59 4 28 225 536 247 26 3 515 6 378 10 196 325 142 502 54 83 39 245 8 40 239 488 312 499 308 346 514 192 45 425 97 130 122 52 38 349 187 5 13 68 9 228 315 53 11 210 208 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.29 10 -0.24 11 -0.09 12 -0.33 13 0.59 14 0.18 15 0.29 16 0.18 17 0.6 18 0.26 19 0.24 2 -0.08 20 0.19 21 0.04 23 0.06 24 -0.15 25 -0.15 26 -0.11 27 0.27 3 -0.57 4 -0.57 44 0.15 45 0.15 46 0.15 5 0.03 6 0.05 7 -0.34 8 -0.34 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 6 7 19 cation 3 6 8 20 cation 5 2 21 24 25 26 rings 5 5 9 10 11 12 rings 5 6 7 8 19 20 rings 26 0 0 0 0 0 0 0 1 52