PC-Compound ::= { id { id cid 7732 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9 }, aid2 { 3, 9, 4, 14, 15, 5, 6, 7, 8, 7, 10, 8, 11, 12, 13, 16, 17, 18 }, order { single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 23335, 10, -4 }, { -31626, 10, -4 }, { 9885, 10, -4 }, { -17686, 10, -4 }, { 4834, 10, -4 }, { 1152, 10, -4 }, { -8951, 10, -4 }, { -12634, 10, -4 }, { 31692, 10, -4 }, { 11045, 10, -4 }, { 5028, 10, -4 }, { -12776, 10, -4 }, { -19337, 10, -4 }, { -35294, 10, -4 }, { -37963, 10, -4 }, { 30333, 10, -4 }, { 30328, 10, -4 }, { 42065, 10, -4 } }, y { { -5029, 10, -4 }, { 3449, 10, -4 }, { -2953, 10, -4 }, { 13, 10, -2 }, { 1005, 10, -3 }, { -13828, 10, -4 }, { 12176, 10, -4 }, { -11701, 10, -4 }, { 6535, 10, -4 }, { 18942, 10, -4 }, { -23979, 10, -4 }, { 22353, 10, -4 }, { -20259, 10, -4 }, { 12874, 10, -4 }, { -4432, 10, -4 }, { 12485, 10, -4 }, { 12484, 10, -4 }, { 3027, 10, -4 } }, z { { -1, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { -2, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { 9092, 10, -4 }, { -9097, 10, -4 }, { -6, 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 "00001E3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 404807, 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 { 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 { "10857977 72 18336822095255827280", "14325111 11 18410855442953645313", "15310529 11 16732691740558322088", "16714656 1 18410575084705276982", "16945 1 18410575080399786117", "193761 8 17545882629152817441", "20871998 184 18129387175035108295", "21040471 1 18410573955092019783", "21293036 1 18410284835432153733", "23235685 24 18411414007866796193", "23402655 69 18196072371615411349", "23552423 10 18044374052898560028", "2748010 2 18123185972440599349", "29004967 10 17822300062871306049", "369184 2 16226041215085850848", "5084963 1 18200592484468296682" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17437, 10, -2 }, { 393, 10, -2 }, { 137, 10, -2 }, { 6, 10, -1 }, { 111, 10, -2 }, { 15, 10, -2 }, { 0, 10, 0 }, { -73, 10, -2 }, { 0, 10, 0 }, { -14, 10, -2 }, { 0, 10, 0 }, { 1, 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 { 358621, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1008, 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 "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "15", "1 -0.36", "10 0.15", "11 0.15", "12 0.15", "13 0.15", "14 0.4", "15 0.4", "2 -0.9", "3 0.08", "4 0.1", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.28" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "4", "1 1 acceptor", "1 2 cation", "1 2 donor", "6 3 4 5 6 7 8 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 } }