49756 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 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 13 17 7 8 22 9 15 16 5 6 7 9 18 19 8 10 11 12 20 21 13 23 25 26 27 14 24 14 28 29 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 3.0764 0.8607 -3.8007 -0.555 -1.7885 0.7254 -0.4398 1.5953 -2.604 1.2295 -1.4396 2.9495 2.5819 3.4269 -4.53 -3.4496 2.1617 -2.4163 -1.4836 -2.8953 -1.9659 1.233 0.5293 3.608 -1.0417 -1.761 -2.3218 4.4754 -4.8142 -3.9398 -5.4617 -4.3218 -2.6495 -3.1666 2.7232 1.7692 1.365 2.4103 -2.6028 0.9466 -0.9774 -0.2546 -0.3975 -2.3342 -1.4387 0.2115 0.9174 -3.4157 -1.23 1.1413 0.0826 1.4151 2.0761 3.4499 -0.8917 0.5902 -0.6699 0.8248 -3.5209 1.7026 -2.0535 -4.3723 -3.5491 -3.1791 0.2728 0.5702 2.1171 1.9108 2.7236 2.6953 1.748 4.39 3.3252 3.547 -0.0284 -0.1497 -0.0695 0.38 0.7546 0.1587 0.1828 -0.1722 -0.4648 0.2084 0.2763 -0.4569 -0.0742 -0.4015 -1.2489 0.7927 0.3126 1.3913 1.3818 -1.0508 -1.1163 -0.3505 0.4656 -0.7117 -0.0783 1.3143 -0.3272 -0.6185 -1.8862 -1.849 -0.9543 0.9467 0.3703 1.7975 0.3021 1.3276 -0.4329 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000C25C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.6204 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.537 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18267026244097197882 10670039 82 17326064339445826740 10967382 1 18338803286629170298 11471102 20 18337952264349631966 11725454 13 17386551489213594245 12507560 14 18119798124050539498 12730499 353 18261676953220610329 12769317 202 18118387459327467709 13140716 1 18337109068223375458 13294875 104 18262503828429347554 13583140 156 17603583049568812905 14250199 8 18341046303530465701 14614273 12 17837502108268924562 15279308 100 18337963375852078342 16945 1 18341347612555411938 17134986 127 18409162216569153663 18186145 218 18341619170235929453 18219364 16 18335715931019329849 20304884 271 18339361984422537246 20510252 161 17908429404247815554 21041028 32 17327742790846452587 21501502 16 18265049318148976174 21524375 3 18260548905181539667 21639500 275 18337382730601729509 22094290 62 18410012122046334336 22182937 141 18268156524897264281 22289505 5 17902502697688807893 2255824 54 18195805168245013603 22892500 29 18336260137461080437 231179 274 17822851970585154565 2334 1 18124321768316199290 23558518 356 17972035000958620498 23559900 14 18271816726988264470 23598291 2 17627227854283227317 238 59 17828727735070491013 25 1 18337114449464066543 2748010 2 18197231440910842238 3060560 45 18267579118004926935 350125 39 18194134120633762642 3524813 1 18114738235536613268 43658 37 18338789104795118317 474 4 18411135793139775361 5939293 188 18410853218545759872 6333272 397 18410292527734430987 81228 2 17753897421736293147 84936 182 18201714037773836385 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 334.02 6.74 3.82 0.84 5.07 0.19 -0.07 -5.14 -1.57 -0.72 0.46 0.59 -0.17 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 701.83 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 192.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 9 6 12 10 11 14 8 5 13 7 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 -0.15 11 0.18 12 -0.15 13 0.08 14 -0.15 15 0.27 16 0.27 17 0.28 2 0.03 22 0.27 23 0.15 24 0.15 28 0.15 3 -0.81 4 -0.18 5 0.18 7 -0.33 8 -0.15 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 5 2 4 6 7 8 rings 6 6 8 10 12 13 14 rings 17 0 0 0 0 0 0 0 1 1