PC-Compounds ::= { { id { id cid 19810900 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { br, f, o, n, c, c, c, c, c, c, c, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 9, 10 }, aid2 { 7, 8, 5, 14, 11, 7, 8, 9, 10, 11, 9, 10, 12, 13 }, order { single, single, single, single, triple, single, double, single, double, 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 }, conformers { { x { { 18817, 10, -4 }, { 13072, 10, -4 }, { 28456, 10, -4 }, { -38816, 10, -4 }, { 14872, 10, -4 }, { -12971, 10, -4 }, { 8657, 10, -4 }, { 7167, 10, -4 }, { -5265, 10, -4 }, { -6756, 10, -4 }, { -27233, 10, -4 }, { -10142, 10, -4 }, { -12624, 10, -4 }, { 32281, 10, -4 } }, y { { 27151, 10, -4 }, { -24996, 10, -4 }, { -2502, 10, -4 }, { 196, 10, -3 }, { -1339, 10, -4 }, { 384, 10, -4 }, { 11149, 10, -4 }, { -12965, 10, -4 }, { 1201, 10, -3 }, { -12105, 10, -4 }, { 1254, 10, -4 }, { 2174, 10, -3 }, { -21259, 10, -4 }, { 6443, 10, -4 } }, z { { 7, 10, -4 }, { 1, 10, -3 }, { 9, 10, -4 }, { 5, 10, -4 }, { -1, 10, -3 }, { 1, 10, -4 }, { -8, 10, -4 }, { -1, 10, -3 }, { -2, 10, -4 }, { -5, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 0, 10, 0 }, { 12, 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 "012E4A5400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 181931, 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 { "1 1 18410291453644492901", "11471102 20 18410288095349455917", "13380535 76 18123746723508083980", "13380536 305 18410580625408495068", "14325111 11 18338797952448743041", "16945 1 18410855447322407173", "193761 8 17906452478262403906", "20201158 50 18334858290532824083", "20511035 2 18117285971729359398", "20645477 70 18341609331046317855", "20871998 22 17982736263995377534", "21040471 1 18050286174002487780", "2334 1 18050568744074260289", "23402655 69 18267570327035157669", "23552423 10 18412259566863427775", "23559900 14 17910691083531968852", "241688 4 17834116346825931176", "2748010 2 18120944059572986284", "528886 8 18411133679567154496", "7364860 26 18341896294305443172" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21419, 10, -2 }, { 413, 10, -2 }, { 24, 10, -1 }, { 6, 10, -1 }, { 304, 10, -2 }, { 31, 10, -2 }, { 0, 10, 0 }, { -181, 10, -2 }, { 0, 10, 0 }, { -179, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { -6, 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 { 438795, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1261, 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 "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.11", "10 -0.15", "11 0.48", "12 0.15", "13 0.15", "14 0.45", "2 -0.19", "3 -0.53", "4 -0.56", "5 0.08", "6 0.07", "7 0.11", "8 0.19", "9 -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 { 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 3 donor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 11, 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 } } }