PC-Compounds ::= { { id { id cid 6431 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8 }, element { f, f, f, f, f, f, c, c } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7 }, aid2 { 7, 7, 7, 8, 8, 8, 8 }, order { single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8 }, conformers { { x { { 12315, 10, -4 }, { 12314, 10, -4 }, { 12315, 10, -4 }, { -12313, 10, -4 }, { -12317, 10, -4 }, { -12314, 10, -4 }, { 7487, 10, -4 }, { -7487, 10, -4 } }, y { { -2879, 10, -4 }, { -9187, 10, -4 }, { 12064, 10, -4 }, { 9186, 10, -4 }, { -12064, 10, -4 }, { 288, 10, -3 }, { -1, 10, -4 }, { 0, 10, 0 } }, z { { 12269, 10, -4 }, { -8627, 10, -4 }, { -3642, 10, -4 }, { 8628, 10, -4 }, { 364, 10, -3 }, { -12268, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000191F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -31642, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "20096714 4 18339380581488692529", "21040471 1 17845382050407066481", "24536 1 18342737416252574761", "29004967 10 17344603041570401663" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12099, 10, -2 }, { 171, 10, -2 }, { 104, 10, -2 }, { 104, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 239849, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 729, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.34", "2 -0.34", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 1.02", "8 1.02" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "0" } } }, count { heavy-atom 8, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }