4055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 5 7 8 9 9 10 10 11 11 11 12 12 13 6 7 4 6 9 7 10 6 8 11 8 14 12 15 13 16 17 18 19 13 20 21 2 2 1 1 2 1 2 1 2 1 1 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 1.3588 0.0774 -0.3588 -0.7008 2.1003 1.0574 0.3489 1.7554 -1.3662 -2.0471 3.5295 -2.7075 -3.0473 2.5103 -1.128 -2.3361 4.226 3.7397 3.7416 -3.4881 -4.0921 2.3003 -2.8887 0.6927 -0.6604 0.05 1.112 -1.6942 -1.2427 1.6652 -1.0435 0.4998 1.2804 -0.0711 -2.0229 2.7254 -2.0911 -0.3454 1.1035 1.1028 2.0358 -0.3678 -0.0014 0 -0.0003 -0.0005 0.0001 -0.0005 -0.0006 0.0002 0.0005 -0.0003 0.0015 0.0009 0.0004 0.0009 0.0007 -0.0005 0.0025 0.8905 -0.8876 0.0015 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FD700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.2437 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.319 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410575063219923431 11132069 177 18410849932832423016 11206711 2 18409729577485747285 11471102 20 18338513037329783517 12423570 1 16548029609003459671 12524768 44 17979920406426966623 13140716 1 17978229683818589178 13380535 76 18336262362491620139 14325111 11 18410856533949282464 14614273 12 18188484658123245453 15775835 57 18411706465043305677 16945 1 18410575114764825223 193761 8 17689999354832292004 20201158 50 18409164381475283329 20645476 183 17823154452563603254 21501502 16 18266173929454515955 2334 1 18122625221631856741 23402655 69 18268977706097640181 23463225 33 18262795151755394594 23552423 10 18265054630833396471 23559900 14 18343029921992809236 241688 4 16753813058232871834 2748010 2 18338799992299674502 2897 32 18410293583985240269 5084963 1 18131071566724093321 528886 8 18410849954017037745 53812653 166 18342452634436103944 54173680 148 18120938570916564034 63268167 104 18339926995933939025 66348 1 18410011082532347377 7364860 26 18054225432112522262 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 255.8 4.29 2.38 0.6 0.38 0.7 0 -1.07 0 0.19 0 -0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 561.316 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 2 -0.57 20 0.15 21 0.15 3 0.09 4 0.09 5 -0.12 6 0.47 7 0.47 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings 6 3 4 9 10 12 13 rings 13 0 0 0 0 0 0 0 1 3