PC-Compounds ::= { { id { id cid 14284 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9 }, aid2 { 3, 4, 5, 8, 9, 6, 7, 10, 11, 12, 13, 14, 15, 8, 16, 9, 17, 18, 19 }, order { single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -1705, 10, -3 }, { 24999, 10, -4 }, { -2953, 10, -4 }, { -24396, 10, -4 }, { -24398, 10, -4 }, { 4035, 10, -4 }, { 4018, 10, -4 }, { 1788, 10, -3 }, { 17864, 10, -4 }, { -34758, 10, -4 }, { -19956, 10, -4 }, { -24681, 10, -4 }, { -24735, 10, -4 }, { -34741, 10, -4 }, { -1993, 10, -3 }, { -892, 10, -4 }, { -92, 10, -3 }, { 23801, 10, -4 }, { 23771, 10, -4 } }, y { { -15, 10, -4 }, { 9, 10, -4 }, { -6, 10, -4 }, { -11789, 10, -4 }, { 11798, 10, -4 }, { -11834, 10, -4 }, { 11828, 10, -4 }, { -11297, 10, -4 }, { 11307, 10, -4 }, { -9294, 10, -4 }, { -16305, 10, -4 }, { -19242, 10, -4 }, { 1915, 10, -3 }, { 9309, 10, -4 }, { 16434, 10, -4 }, { -21315, 10, -4 }, { 21304, 10, -4 }, { -20238, 10, -4 }, { 20255, 10, -4 } }, z { { -35, 10, -4 }, { 13, 10, -4 }, { -15, 10, -4 }, { 416, 10, -3 }, { -4117, 10, -4 }, { -2165, 10, -4 }, { 2149, 10, -4 }, { -2055, 10, -4 }, { 2066, 10, -4 }, { 6705, 10, -4 }, { 13103, 10, -4 }, { -3857, 10, -4 }, { 399, 10, -3 }, { -6745, 10, -4 }, { -12985, 10, -4 }, { -401, 10, -3 }, { 3984, 10, -4 }, { -3709, 10, -4 }, { 3731, 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 "000037CC00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 370599, 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 { "10857977 72 18336822099582527507", "12897270 3 18410572907309884277", "14325111 11 18410855494593583592", "16945 1 18412825789344499718", "19973954 147 18409168822382101981", "21040471 1 18268707384601974180", "23402655 69 18198327491116965485", "23552423 10 18260271836630154598", "2748010 2 18412262835111974508", "29004967 10 18341897380926770978", "5084963 1 18269840963620133433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17525, 10, -2 }, { 361, 10, -2 }, { 155, 10, -2 }, { 66, 10, -2 }, { 93, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 11, 10, -2 }, { 0, 10, 0 }, { 8, 10, -2 }, { 0, 10, 0 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 354358, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1026, 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 { 2, 1, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.84", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.62", "3 0.1", "4 0.37", "5 0.37", "6 -0.15", "7 -0.15", "8 0.16", "9 0.16" } }, { 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 cation", "1 2 acceptor", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 9, 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 } } }