PC-Compounds ::= { { id { id cid 3469 }, 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, 9, 9, 10 }, aid2 { 6, 15, 8, 16, 11, 17, 11, 6, 7, 11, 9, 8, 12, 10, 10, 13, 14 }, order { single, single, single, single, single, single, double, double, single, single, single, double, 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, 15, 16, 17 }, conformers { { x { { 12911, 10, -4 }, { -29483, 10, -4 }, { 19249, 10, -4 }, { 2826, 10, -3 }, { 4844, 10, -4 }, { 2534, 10, -4 }, { -5916, 10, -4 }, { -18984, 10, -4 }, { -10535, 10, -4 }, { -21293, 10, -4 }, { 18413, 10, -4 }, { -4303, 10, -4 }, { -12484, 10, -4 }, { -31451, 10, -4 }, { 9373, 10, -4 }, { -26073, 10, -4 }, { 28418, 10, -4 } }, y { { -21013, 10, -4 }, { 14135, 10, -4 }, { 19236, 10, -4 }, { 948, 10, -4 }, { 1521, 10, -4 }, { -12205, 10, -4 }, { 10374, 10, -4 }, { 55, 10, -2 }, { -17077, 10, -4 }, { -8224, 10, -4 }, { 6806, 10, -4 }, { 21094, 10, -4 }, { -27744, 10, -4 }, { -12079, 10, -4 }, { -30053, 10, -4 }, { 23225, 10, -4 }, { 22717, 10, -4 } }, z { { -1412, 10, -4 }, { 1245, 10, -4 }, { -4993, 10, -4 }, { 5059, 10, -4 }, { 187, 10, -4 }, { -732, 10, -4 }, { 858, 10, -4 }, { 609, 10, -4 }, { -981, 10, -4 }, { -311, 10, -4 }, { 472, 10, -4 }, { 1708, 10, -4 }, { -1698, 10, -4 }, { -514, 10, -4 }, { -2005, 10, -4 }, { 1832, 10, -4 }, { -4763, 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 "00000D8D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 299858, 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 { "12423570 1 16381955515879313109", "13380535 76 18410849945749116195", "14325111 11 18411136973949748536", "16945 1 18339082695621194447", "18185500 45 17184750736644465798", "193761 8 18411421696016907895", "21040471 1 18412826901698837889", "23235685 24 18411693262229500273", "23463225 33 18334850577035350106", "23552423 10 18408605872302086646", "23559900 14 18201729462135363836", "241688 4 17402335871350630658", "2748010 2 18339366253794284791", "369184 2 17845370114587267392", "5084963 1 18130231578574357826" } }, { 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 }, { 352, 10, -2 }, { 201, 10, -2 }, { 62, 10, -2 }, { 18, 10, -2 }, { 43, 10, -2 }, { 0, 10, 0 }, { -123, 10, -2 }, { -21, 10, -2 }, { 0, 10, 0 }, { 17, 10, -2 }, { 6, 10, -2 }, { -2, 10, -2 }, { -18, 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 { 431982, 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, 3, 2 } } } } }, 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 0.08", "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 { 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 9 } } }