PC-Compounds ::= { { id { id cid 1491 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10 }, aid2 { 6, 15, 9, 16, 11, 17, 11, 6, 7, 11, 8, 10, 12, 9, 13, 10, 14 }, order { single, single, single, single, single, single, double, double, single, single, 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, 15, 16, 17 }, conformers { { x { { 664, 10, -3 }, { -35225, 10, -4 }, { 25533, 10, -4 }, { 28311, 10, -4 }, { 6263, 10, -4 }, { -345, 10, -4 }, { -1069, 10, -4 }, { -14288, 10, -4 }, { -21621, 10, -4 }, { -15011, 10, -4 }, { 20811, 10, -4 }, { 3785, 10, -4 }, { -19382, 10, -4 }, { -20672, 10, -4 }, { 16181, 10, -4 }, { -38101, 10, -4 }, { 35336, 10, -4 } }, y { { -21817, 10, -4 }, { 846, 10, -4 }, { 14377, 10, -4 }, { -6094, 10, -4 }, { 2073, 10, -4 }, { -10158, 10, -4 }, { 13891, 10, -4 }, { -10571, 10, -4 }, { 1248, 10, -4 }, { 13478, 10, -4 }, { 2727, 10, -4 }, { 2356, 10, -3 }, { -20135, 10, -4 }, { 22714, 10, -4 }, { -20076, 10, -4 }, { -8406, 10, -4 }, { 1473, 10, -3 } }, z { { -1852, 10, -4 }, { 45, 10, -4 }, { -4746, 10, -4 }, { 4735, 10, -4 }, { 308, 10, -4 }, { -835, 10, -4 }, { 137, 10, -3 }, { -918, 10, -4 }, { 144, 10, -4 }, { 1288, 10, -4 }, { 461, 10, -4 }, { 2409, 10, -4 }, { -181, 10, -3 }, { 2144, 10, -4 }, { -2168, 10, -4 }, { -815, 10, -4 }, { -4607, 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 "000005D300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 308351, 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 { 30503, 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 { "10219947 1 18335423478153605001", "12897270 3 18410575067625816541", "14325111 11 18410012156321852001", "16945 1 18410578340306324567", "193761 8 17763183540382854769", "20645476 183 17823996712566435022", "21040471 1 18340485672500265730", "23235685 24 18410570699744257697", "23402655 69 18197198267274837373", "23463225 33 18335979783644887482", "23552423 10 18265057924846589087", "241688 4 17473267574161379778", "2748010 2 18051691337172867589", "369184 2 17240196646911473321", "5084963 1 18201157663530876120", "528886 8 18411696629578598073" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2029, 10, -1 }, { 395, 10, -2 }, { 171, 10, -2 }, { 62, 10, -2 }, { 36, 10, -2 }, { 35, 10, -2 }, { 0, 10, 0 }, { -5, 10, -1 }, { 7, 10, -2 }, { -29, 10, -2 }, { -9, 10, -2 }, { -7, 10, -2 }, { -3, 10, -2 }, { -21, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 431908, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1128, 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 "2012.02.08" }, value ivec { 1, 2, 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 { "17", "1 -0.53", "10 -0.15", "11 0.63", "12 0.15", "13 0.15", "14 0.15", "15 0.45", "16 0.45", "17 0.5", "2 -0.53", "3 -0.65", "4 -0.57", "5 0.09", "6 0.08", "7 -0.15", "8 -0.15", "9 0.08" } }, { 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 { "6", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 3 4 11 anion", "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 12 } } }