PC-Compounds ::= { { id { id cid 7500 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8 }, aid2 { 2, 5, 9, 10, 3, 4, 6, 11, 7, 12, 13, 14, 15, 8, 16, 8, 17, 18 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 20237, 10, -4 }, { 5579, 10, -4 }, { -1277, 10, -4 }, { -1275, 10, -4 }, { 28549, 10, -4 }, { -14987, 10, -4 }, { -14985, 10, -4 }, { -21841, 10, -4 }, { 22907, 10, -4 }, { 22907, 10, -4 }, { 3951, 10, -4 }, { 3953, 10, -4 }, { 26442, 10, -4 }, { 39222, 10, -4 }, { 26441, 10, -4 }, { -20324, 10, -4 }, { -20322, 10, -4 }, { -32515, 10, -4 } }, y { { 1, 10, -4 }, { 1, 10, -4 }, { 12081, 10, -4 }, { -12079, 10, -4 }, { -1, 10, -4 }, { 12079, 10, -4 }, { -1208, 10, -3 }, { -1, 10, -4 }, { 8744, 10, -4 }, { -8738, 10, -4 }, { 2156, 10, -3 }, { -21558, 10, -4 }, { -8858, 10, -4 }, { -1, 10, -4 }, { 8854, 10, -4 }, { 21484, 10, -4 }, { -21486, 10, -4 }, { -3, 10, -4 } }, z { { 5593, 10, -4 }, { 2841, 10, -4 }, { 1555, 10, -4 }, { 1556, 10, -4 }, { -721, 10, -3 }, { -1017, 10, -4 }, { -1016, 10, -4 }, { -2303, 10, -4 }, { 11662, 10, -4 }, { 11666, 10, -4 }, { 2518, 10, -4 }, { 2519, 10, -4 }, { -13298, 10, -4 }, { -4784, 10, -4 }, { -13301, 10, -4 }, { -2024, 10, -4 }, { -2023, 10, -4 }, { -4308, 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 "00001D4C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 154513, 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 { 10148, 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 { "12716758 59 18341332197748650170", "12897270 3 18411140246867516748", "15310529 11 16805316686901692769", "16714656 1 18410576184211629989", "16945 1 18410849967060156099", "20645464 45 17916849305690653698", "21040471 1 18266731381549254529", "23235685 24 18410571743431912125", "23552423 10 18188207576977407498", "2748010 2 18049994790752230295", "29004967 10 16343702140538849138", "369184 2 18412537713124381058", "5084963 1 18343301457227968120" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16464, 10, -2 }, { 335, 10, -2 }, { 135, 10, -2 }, { 75, 10, -2 }, { 182, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 0, 10, 0 }, { -63, 10, -2 }, { -59, 10, -2 }, { 2, 10, -2 }, { 25, 10, -2 }, { 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 { 332872, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 93, 10, 0 } } } } }, 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 { "12", "1 0.14", "11 0.15", "12 0.15", "16 0.15", "17 0.15", "18 0.15", "2 -0.14", "3 -0.15", "4 -0.15", "6 -0.15", "7 -0.15", "8 -0.15" } }, { 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 { "2", "1 5 hydrophobe", "6 2 3 4 6 7 8 rings" } } }, 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 } } }