79764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 8 8 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 4 5 6 7 9 23 9 8 10 11 12 13 14 15 16 17 18 19 20 9 21 22 1 1 1 1 1 1 2 1 1 1 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 -1.8649 3.3122 2.6595 -0.0887 -2.2187 -2.1302 -3.0219 0.9761 2.3766 0.0472 0.0664 -2.0435 -1.5746 -3.2596 -3.1734 -1.4995 -1.8862 -2.8325 -2.8831 -4.0653 0.8822 0.8624 4.2236 0.0095 -0.9056 1.2695 0.6101 -0.9721 -1.0834 1.4825 -0.49 0.0795 1.25 1.2567 -0.3602 -1.8544 -1.3083 -1.4074 -1.9758 -0.543 2.0696 2.1348 1.1541 -1.1054 -1.1348 -0.5433 0.0031 0.0195 0.0013 -0.0269 -1.5553 1.5037 0.0903 -0.0328 -0.0029 -0.9074 0.8458 -2.4451 -1.6139 -1.5709 1.5643 1.453 2.4231 0.9939 -0.777 0.1081 -0.9351 0.8464 0.039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001379400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.1051 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.281 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 17749103426405691910 12932764 1 17988368168890176168 13024252 1 11386365946333578971 14325111 11 18411138043412293060 14577589 140 18342742871029975847 15775835 57 18060421338953462189 20645464 45 18187371982636789843 20653085 51 18200596895726913105 3248919 1 18114174276476477132 369184 2 18412546526497499155 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 191.69 5.33 1.38 1.17 3.88 0.23 -0.04 0.4 0.02 -0.55 0.05 -1.07 -0.52 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 332.609 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 127.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 0.32 2 -0.65 23 0.5 3 -0.57 4 -0.08 5 -0.08 6 -0.08 7 -0.08 8 0.06 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 1 3 acceptor 3 2 3 9 anion 9 0 0 0 0 0 0 0 1 1