44552616 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 9 13 2 -1 1 2 3 4 4 4 4 5 5 6 6 6 7 8 8 7 9 9 5 7 10 11 6 8 12 13 14 9 15 16 2 1 2 1 1 1 1 1 2 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 0.319 2.7851 2.1681 -0.5805 -1.9542 -2.5934 0.4983 -2.5899 1.9473 -0.4365 -0.4577 -2.7051 -3.5869 -1.9756 -2.1264 -3.5848 -1.4491 -0.7839 1.4044 0.8128 0.2012 0.1109 -0.2415 -0.2161 0.1614 1.3283 1.5534 1.1094 -0.3478 -0.494 -0.1388 -0.6458 -0.0728 -0.0847 0.0754 0.1308 0.0669 -1.2891 0.0034 1.1727 -0.0027 1.0879 -0.6669 -1.7238 -1.2473 -1.9608 2.1507 1.1253 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.21 02A7D1A800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.5106 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.368 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17531533190835653689 12716758 59 16733256864060659433 12897270 3 18335695023007632997 12932741 1 17894347778405260317 12932764 1 17240483606598253457 14325111 11 18411139155629448728 14390081 3 17749097881692791637 21040471 1 18339924938881889928 29004967 10 18334303054198150697 3248919 1 15554447383689258237 5084963 1 18411415120147190376 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 167.61 4.31 1.1 0.96 0.38 0.01 0.06 -0.05 0.1 0.52 -0.01 -0.93 0.01 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 322.195 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 102 Conformer RMSD 7 2010.01.21 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 6 5 2 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.57 15 0.15 16 0.15 2 -0.9 3 -0.9 4 0.2 5 -0.28 6 0.14 7 0.36 8 -0.3 9 0.95 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 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 9 anion 9 0 0 0 0 0 0 1 1 3