82115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 14 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 3 4 5 6 6 7 8 9 10 11 12 13 14 15 1 1 1 1 3 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 -0.5035 2.5357 -1.1375 -1.1338 -1.1367 1.3758 -2.2315 -0.787 -0.7885 -2.2277 -0.7826 -0.783 -2.2306 -0.7876 -0.7857 0.0001 0.0004 0.3597 -1.6781 1.3164 0.0014 0.3622 -0.3983 1.3375 -1.6961 -1.9105 -2.465 1.3286 2.308 1.1269 0 0.0003 1.7284 -0.5527 -1.1767 0.0007 1.745 2.4352 2.0736 -0.5588 -1.5625 0.1216 -1.1891 -0.8731 -2.1955 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000140C300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.0131 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 9496656163234930825 16714656 1 18334845130673758655 24536 1 17632574950885005816 29004967 10 17681548465522127779 5943 1 15801509768354020359 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 136.71 2.34 1.4 1.4 2.16 0.59 -0.21 0 0 -0.75 0.21 -0.75 -0.59 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 223.708 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 94.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 0.54 2 -0.56 3 -0.08 4 -0.08 5 -0.08 6 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 2 acceptor 6 0 0 0 0 0 0 0 1 1