7419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 10 17 10 5 15 16 6 7 10 6 8 11 9 12 9 13 14 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 2.8376 2.4093 -2.7596 0.595 -1.7475 -0.4056 0.2536 -2.0889 -1.0884 1.9945 -0.1473 0.9998 -3.131 -1.3549 -2.5131 -3.7326 3.7786 -0.7301 1.5022 1.5166 -0.0574 0.534 0.9146 -1.4098 -0.8184 -1.7903 0.3386 1.9713 -2.1993 -1.1277 -2.8433 2.4974 1.2408 -0.4526 0.0009 -0.0002 0.0003 -0.0003 0.0001 -0.0001 -0.0004 0.0001 -0.0001 -0.0003 0 -0.0006 0.0003 -0.0002 0.0003 0.0005 0.0015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CFB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.2995 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.503 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 17631453530534165838 13380535 76 18339075978545661527 14325111 11 18410855464439122240 16945 1 18338797793107639719 193761 8 14807695821038066562 19973954 147 18338518654761930172 20653085 51 18410023121262426680 20871998 184 18128262391977998631 21040471 1 18410573968056023463 23235685 24 18339356349478283305 23552423 10 18260829353719101734 241688 4 16466992234787497491 2748010 2 18410857680636809991 369184 2 18341894142379037370 5084963 1 18272931630649993290 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 189.08 3.72 1.76 0.59 1.15 0.16 0 -1.01 0 -0.51 0 -0.03 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 397.829 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 106.8 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 17 1 -0.65 10 0.63 11 0.15 12 0.15 13 0.15 14 0.15 15 0.4 16 0.4 17 0.5 2 -0.57 3 -0.9 4 0.09 5 0.1 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 10 anion 6 4 5 6 7 8 9 rings 10 0 0 0 0 0 0 0 1 1