20250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 5 5 6 7 7 8 9 9 10 10 12 12 6 11 12 8 6 7 8 9 10 13 12 11 14 11 15 16 17 1 1 1 2 2 1 1 1 2 1 1 2 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 0.3876 -4.2308 4.1556 2.2408 0.2525 -0.4377 -0.4437 1.7004 -1.8242 -1.83 -2.5204 2.5499 0.0781 -2.3643 -2.3597 2.063 2.6778 -2.5212 0.2385 0.3392 -0.4638 0.172 -1.011 1.3754 0.1999 -0.9905 1.3959 0.213 1.0527 2.3056 -1.9121 2.3407 1.1312 2.0486 -0.2119 -0.2945 -0.8356 1.2727 0.1986 -0.066 0.3116 0.3669 -0.2178 0.1599 -0.1048 -0.5791 0.5221 -0.4244 0.2512 -1.5548 -0.1467 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004F1A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.1001 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 17973994055701027840 12716758 59 18269840972616236808 13380535 76 18409168796448878331 13538477 17 18188482588012208130 14911166 2 18342455967430958893 14993402 34 18334858337418852805 15310529 11 17168132442903078473 15775835 57 18040436611538989284 16945 1 18343292665746424289 18186145 218 18343011225008476925 19026448 4 15410606008827224009 193761 8 17836365947832800753 20201158 50 17632590348442976238 20645476 183 18041562549868578318 20645477 56 18339363088672633692 20871999 31 18197499742895705054 21501502 16 18054228735205623321 23235685 24 18410852166067684853 23402539 116 18271802449710046148 23402655 69 18197761238739862509 23463225 33 18263635191175822738 23552423 10 18194120703293092835 23559900 14 18202003270468707284 2748010 2 18052525866667122185 3071541 37 18337108960722722207 366044 4 18410294730715218966 369184 2 16660638549036017465 449060 62 18342460288378801651 4990 188 17775573030662267765 5084963 1 17988928859622137080 528886 8 18411696608130154819 53812653 8 18410012121846043169 57177213 63 18338240345012449931 81539 233 18187641362901510751 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 246.69 6.04 1.82 0.85 0.62 1.08 -0.07 -1.6 1.55 -0.03 0.06 0.47 0 -0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 485.246 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 151 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 5 8 7 2 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 15 1 -0.18 10 -0.15 11 0.18 12 0.35 13 0.15 14 0.15 15 0.15 2 -0.18 3 -0.29 4 -0.57 5 0.09 6 0.18 7 -0.15 8 0.42 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 2 1 4 acceptor 6 5 6 7 9 10 11 rings 12 0 0 0 0 0 0 0 1 2