PC-Compounds ::= { { id { id cid 7144 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 4, 10, 7, 20, 5, 6, 9, 5, 7, 11, 8, 12, 8, 13, 14, 15, 16, 17, 18, 19 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, conformers { { x { { -20141, 10, -4 }, { -17297, 10, -4 }, { 16272, 10, -4 }, { -7761, 10, -4 }, { 3542, 10, -4 }, { 17698, 10, -4 }, { -6336, 10, -4 }, { 6394, 10, -4 }, { 28354, 10, -4 }, { -20724, 10, -4 }, { 308, 10, -3 }, { 27554, 10, -4 }, { 7648, 10, -4 }, { 27255, 10, -4 }, { 29871, 10, -4 }, { 37379, 10, -4 }, { -16336, 10, -4 }, { -16333, 10, -4 }, { -31315, 10, -4 }, { -14385, 10, -4 } }, y { { -7623, 10, -4 }, { 20029, 10, -4 }, { -4404, 10, -4 }, { -1935, 10, -4 }, { -10107, 10, -4 }, { 9472, 10, -4 }, { 11941, 10, -4 }, { 17644, 10, -4 }, { -13145, 10, -4 }, { -21873, 10, -4 }, { -20947, 10, -4 }, { 14052, 10, -4 }, { 28439, 10, -4 }, { -21262, 10, -4 }, { -1746, 10, -3 }, { -7571, 10, -4 }, { -26092, 10, -4 }, { -26099, 10, -4 }, { -2466, 10, -3 }, { 2931, 10, -3 } }, z { { -8, 10, -4 }, { 3, 10, -4 }, { 3, 10, -4 }, { 6, 10, -4 }, { 7, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { -9, 10, -4 }, { -22, 10, -4 }, { -12, 10, -4 }, { 7269, 10, -4 }, { -9949, 10, -4 }, { 2724, 10, -4 }, { 9105, 10, -4 }, { -9102, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001BE800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 330706, 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 { 15223, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "14128692 85 18410301332443858958", "161256 15 18269279139143478292", "16945 1 18194401087237249540", "18185500 45 17981324808876607510", "193761 8 18410856589852617476", "20871998 184 18201154356438038198", "21040471 1 18050567335483470116", "23552423 10 18260552246676411550", "241688 4 18408603656156861024", "2748010 2 18411695482986003252", "29004967 10 18048597311257146755" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 321, 10, -2 }, { 234, 10, -2 }, { 6, 10, -1 }, { 34, 10, -2 }, { 3, 10, -1 }, { 0, 10, 0 }, { -169, 10, -2 }, { 0, 10, 0 }, { -7, 10, -1 }, { 0, 10, 0 }, { 4, 10, -2 }, { -1, 10, -2 }, { 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 { 400678, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1128, 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 { 3, 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.36", "10 0.28", "11 0.15", "12 0.15", "13 0.15", "2 -0.53", "20 0.45", "3 -0.14", "4 0.08", "5 -0.15", "6 -0.15", "7 0.08", "8 -0.15", "9 0.14" } }, { 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 { "3", "1 1 acceptor", "1 2 donor", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 10, 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 3 } } }