454217 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 8 8 8 8 8 8 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 1 2 2 3 3 4 5 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 23 24 25 26 26 27 27 27 28 28 28 8 24 11 45 18 49 23 24 26 58 8 9 10 29 9 12 14 15 11 17 30 13 16 13 31 32 19 33 34 35 36 37 38 39 18 22 40 21 41 20 23 42 43 44 21 46 47 26 25 48 25 27 28 50 51 52 53 54 55 56 57 1 1 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 10 29 1 1 8 1 7 9 12 1 1 10 7 11 17 30 1 1 11 2 10 13 16 1 1 13 11 12 19 33 1 1 16 11 18 22 40 1 1 18 3 16 20 23 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 -3.6434 -0.2586 1.7641 4.5827 -4.7103 3.2791 -1.658 -2.5443 -2.5819 -0.1712 0.1607 -1.8471 -0.6756 -3.7666 -2.0279 1.7002 0.7002 2.4699 -1.2323 2.9567 2.0216 2.1971 3.5842 -4.6554 3.2816 2.7122 -5.7261 4.0883 -1.8998 0.0287 -2.5173 -1.4349 -0.0234 -4.1189 -4.6017 -3.5234 -2.8041 -1.1608 -1.7347 2.101 0.1766 -1.9934 -0.4464 -1.6958 0.2127 3.8827 3.2263 1.772 1.5043 2.0337 3.5127 -5.319 -6.1273 -6.5383 5.1225 3.6899 4.0922 2.555 0.2986 0.5389 0.2169 0.9565 1.1209 -4.1953 -1.1962 -0.1387 -1.5443 -0.962 0.4956 0.953 1.5653 -2.3891 -1.8598 0.7468 -2.0588 0.1338 2.7126 -1.2937 -2.2298 2.1688 1.1357 0.9134 2.408 -3.4473 1.3123 3.6378 -1.5347 -1.0039 1.7624 0.6059 2.037 -2.2402 -2.1674 -3.4525 -1.7099 -1.2922 -2.9156 0.3243 -2.8172 2.3599 3.2045 3.4786 -0.1559 -1.22 -1.7749 2.9122 1.1384 -4.1003 -3.1466 2.0123 0.4243 1.8072 3.4569 4.4505 3.9748 -4.4893 0.6516 2.0992 -1.6875 -1.3381 -1.2252 0.0882 0.4349 -0.1614 -0.7011 0.2245 0.7166 -0.9155 -0.1016 -0.3628 -2.0496 0.7309 0.7929 -0.4554 0.7579 -0.1756 0.5804 0.77 -0.6566 -0.0205 0.0262 1.1438 0.9494 -0.1156 1.4364 -0.844 -1.2176 -1.8656 -0.8445 0.6639 -1.0361 -0.4649 -2.8096 -2.3855 -2.0908 1.6666 1.3732 1.4613 1.3355 0.1261 2.5889 0.4119 -1.1247 1.4305 -1.8488 1.7029 1.8277 1.6833 1.4442 0.4093 0.1933 0.5002 -1.1569 -0.4908 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006EE4900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.8615 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.932 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18047490086697016739 10369192 42 17459487704426571892 10411042 1 17904763280410218650 10498660 4 18337105769483140365 10759866 29 18409735036394312094 10863032 1 18411980286662523615 10948715 1 18266741475044127476 1100329 8 17761776161041252424 11370993 70 18118961627835127516 12293681 160 17915753161486848816 12422481 6 17969757762248852696 12553582 1 18049427163358800154 12730499 353 18334306382681858209 12788726 201 17560249007322696785 13004483 165 17688572884989040394 13140716 1 18409728431278547027 13224815 77 18261946440247376055 13540713 5 18271229595868313311 13583140 156 18335999639658531515 14114211 68 18043561410879380332 14787075 74 17767684228043738116 14790565 3 18193000550005584681 14955137 171 17834402224039060403 15238133 3 17488461876170515113 16752209 62 16630812080156218321 16945 1 18340477864075693939 17980427 23 18123436515627749794 17980427 26 18198886171809396020 1813 80 18048023078657449250 19784866 34 18337109093692602560 20691752 17 18040425620707077087 21033648 29 18121502612150686688 21421861 104 18335414626173124728 22393880 68 18342178920465180366 23366157 5 18186791466193638890 23402539 116 18339075020879036220 23419403 2 17180463423439337970 23559900 14 18412820270802427242 23566358 27 18408885113848382547 25147074 1 18271229587178080495 283562 15 17907008835610175435 34934 24 18343301500330868685 350125 39 18119250567048669825 4340502 62 17385733487128223457 469060 322 17972330765892548401 5104073 3 18334293214222282929 6034566 193 17682423668146517197 633830 44 18340768268664161004 7364860 26 18337106770500436754 9981440 41 18119242007489631384 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 541.01 8.94 4.02 1.35 6.02 1.99 -0.2 -3.66 -1.07 -4.12 0.67 0.21 0.18 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1164.723 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.3 10 0.23 11 0.28 12 0.09 14 0.09 15 0.09 16 0.14 17 -0.29 18 0.34 2 -0.68 20 0.14 21 -0.28 22 -0.29 23 0.49 24 0.66 25 -0.12 26 0.42 27 0.06 28 0.14 29 0.1 3 -0.68 4 -0.57 41 0.15 45 0.4 48 0.15 49 0.4 5 -0.57 58 0.4 6 -0.68 7 -0.19 8 0.05 9 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 3 9 14 15 hydrophobe 5 16 18 22 23 25 rings 7 10 11 16 17 18 20 21 rings 7 7 8 9 10 11 12 13 rings 28 7 7 0 0 0 0 0 1 3