365701 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 8 8 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 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 10 11 12 12 12 13 13 14 14 15 16 16 16 6 27 8 4 5 6 7 5 17 18 19 20 8 10 9 12 11 11 13 21 22 23 14 24 25 26 15 28 15 29 16 30 31 32 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 6 1 8 3 10 2 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 2.6741 0.274 1.5768 2.2811 2.9016 1.5716 0.2734 0.3018 -0.8927 1.6736 -0.9226 0.3284 -2.2665 -2.206 -3.0435 -4.525 2.7811 1.8784 2.9432 3.7954 1.6774 0.8445 2.6107 0.9464 0.752 -0.6536 2.5128 -2.6037 -2.5818 -4.8821 -4.8864 -4.9758 -1.5302 -2.7226 0.6569 1.0159 1.3992 -0.822 1.3974 -1.5379 0.7238 -0.9315 -0.7142 2.876 1.1766 -1.0926 0.0897 0.0154 0.2571 1.815 2.453 0.8661 -1.982 -0.4309 -0.4921 3.0639 3.4211 3.311 -1.6442 2.1886 -2.0985 -0.3734 -0.643 1.002 0.2267 0.4587 0.1078 1.4135 0.1048 -0.3383 -0.1194 0.1398 -0.0469 -1.8639 0.1451 -0.4091 -0.1295 0.2093 0.0434 0.0579 2.001 2.0273 -0.1395 -0.201 -2.1777 -2.3743 -2.224 -1.2933 0.4402 -0.6139 1.1784 -0.2787 0.3083 1.017 -0.7387 -0.0925 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0005948500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.9621 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.464 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18409448106898832081 10980938 120 18410292493490711073 11471102 20 18409725158565701581 12382932 28 18339640160848683537 12423570 1 10108302219993616856 12524768 44 18272376343044783175 12654215 9 18261944151119614685 12696612 119 18337110180261260581 13140716 1 18338234856065351625 13172582 1 18264479753502801033 13380535 76 18268991058274847334 14251717 144 18410567423069202951 15490181 8 18051132793760842623 15536298 74 18272933817046731715 15775835 57 18059572546120717977 161256 15 18341051791944600140 16945 1 18121212353426953768 18186145 218 18341056229305050421 193761 8 17905040348591701600 20511035 2 17766273554688539960 20588541 1 18340771541318450856 20645477 70 18272929385094267335 21501502 16 18268997483746752576 21947302 44 18341334469554215150 2334 1 18410292531649583475 23402539 116 18341320193262245484 23463225 33 18334569144544069280 2748010 2 18410294700623898815 3060560 45 18059012774775860431 42630746 31 18340769334248378231 528886 8 18410569630170813657 53812653 166 18341893042915012488 5939293 188 18265611163900592293 7364860 26 18271242707802100642 84936 31 16343417289902668566 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 317.53 5.03 2.42 1 4.62 0.12 0.22 0.46 -0.42 -1 0.05 -0.67 -0.11 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 695.289 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 174.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 0.01 12 0.14 13 -0.15 14 -0.15 15 -0.14 16 0.14 17 0.1 18 0.1 19 0.1 2 -0.57 20 0.1 27 0.4 28 0.15 29 0.15 3 -0.05 4 -0.2 5 -0.2 6 0.44 7 -0.18 8 0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 acceptor 5 9 11 13 14 15 rings 6 3 6 7 8 9 11 rings 16 1 1 0 0 0 0 0 1 1