PC-Compounds ::= { { id { id cid 69285043 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { i, o, n, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 9 }, aid2 { 6, 4, 14, 10, 6, 7, 6, 8, 10, 9, 11, 9, 12, 13 }, order { single, single, single, triple, single, double, double, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, conformers { { x { { -4764, 10, -4 }, { 24625, 10, -4 }, { -33375, 10, -4 }, { 15173, 10, -4 }, { -7757, 10, -4 }, { 1512, 10, -4 }, { 19566, 10, -4 }, { -3365, 10, -4 }, { 10296, 10, -4 }, { -21911, 10, -4 }, { 30173, 10, -4 }, { -10439, 10, -4 }, { 13717, 10, -4 }, { 33478, 10, -4 } }, y { { 26899, 10, -4 }, { 13694, 10, -4 }, { 293, 10, -4 }, { 3862, 10, -4 }, { -3747, 10, -4 }, { 6677, 10, -4 }, { -9377, 10, -4 }, { -16987, 10, -4 }, { -19801, 10, -4 }, { -1514, 10, -4 }, { -11747, 10, -4 }, { -25248, 10, -4 }, { -30109, 10, -4 }, { 9667, 10, -4 } }, z { { 14, 10, -4 }, { 2, 10, -4 }, { 11, 10, -4 }, { -6, 10, -4 }, { -18, 10, -4 }, { -2, 10, -3 }, { 9, 10, -4 }, { -1, 10, -4 }, { 12, 10, -4 }, { -3, 10, -4 }, { 22, 10, -4 }, { 6, 10, -4 }, { 26, 10, -4 }, { 13, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042134B300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 223681, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20297, 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 { "11206711 2 18193849132373563828", "12423570 1 17844799296206728862", "161256 15 18340773619850338252", "16945 1 18338798888313854630", "193761 8 18050285864833323300", "19973954 147 18122342385087235781", "21040471 1 18266458900387094342", "21501502 16 18048882896449052708", "23552423 10 18118409449084723511", "241688 4 17976542706521712216", "2748010 2 18267591384494743014", "5084963 1 18059011662025571082", "528886 8 18339637948834803506", "66348 1 18411140280942736729" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 20688, 10, -2 }, { 326, 10, -2 }, { 268, 10, -2 }, { 63, 10, -2 }, { 122, 10, -2 }, { 146, 10, -2 }, { 0, 10, 0 }, { -55, 10, -2 }, { 0, 10, 0 }, { 34, 10, -2 }, { 0, 10, 0 }, { 3, 10, -2 }, { 7, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 41248, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1249, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "14", "1 -0.08", "10 0.48", "11 0.15", "12 0.15", "13 0.15", "14 0.45", "2 -0.53", "3 -0.56", "4 0.08", "5 0.07", "6 0.08", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 0, 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 { "4", "1 1 hydrophobe", "1 2 donor", "1 3 acceptor", "6 4 5 6 7 8 9 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 } } }