PC-Compounds ::= { { id { id cid 6 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { cl, o, o, o, o, n, n, c, c, c, c, c, c, h, h, h }, charge { { aid 2, value -1 }, { aid 4, value -1 }, { aid 6, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13 }, aid2 { 11, 6, 6, 7, 7, 8, 9, 10, 11, 10, 12, 14, 13, 13, 15, 16 }, order { single, single, double, single, double, single, single, single, double, double, single, 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 }, conformers { { x { { -27807, 10, -4 }, { -18312, 10, -4 }, { -32454, 10, -4 }, { 36914, 10, -4 }, { 28887, 10, -4 }, { -2076, 10, -3 }, { 2724, 10, -3 }, { -9871, 10, -4 }, { 14025, 10, -4 }, { 3106, 10, -4 }, { -11928, 10, -4 }, { 11968, 10, -4 }, { -1009, 10, -4 }, { 4779, 10, -4 }, { 20232, 10, -4 }, { -244, 10, -3 } }, y { { -18469, 10, -4 }, { 23619, 10, -4 }, { 6829, 10, -4 }, { -4204, 10, -4 }, { 16228, 10, -4 }, { 1133, 10, -3 }, { 3788, 10, -4 }, { 2159, 10, -4 }, { -1404, 10, -4 }, { 7276, 10, -4 }, { -11636, 10, -4 }, { -15199, 10, -4 }, { -20315, 10, -4 }, { 18021, 10, -4 }, { -22262, 10, -4 }, { -31093, 10, -4 } }, z { { -7, 10, -4 }, { 1, 10, -3 }, { -1, 10, -4 }, { 4, 10, -4 }, { -9, 10, -4 }, { 3, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { -1, 10, -4 }, { 6, 10, -4 }, { 4, 10, -4 }, { -8, 10, -4 }, { 1, 10, -3 }, { 8, 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 "0000000600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 475806, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35686, 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 { "10608611 8 18412824698597139736", "10967382 1 18338797784522778503", "11132069 177 18412821412762321297", "11206711 2 18339078293279696943", "12032990 46 18193280916843647307", "12932764 1 17458052751584234500", "13380535 21 18340781337943758615", "13380535 76 18339077094931320311", "14325111 11 18410574015501091296", "15775835 57 18410016507018084984", "16945 1 18266459806525031975", "193761 8 18266740182027336935", "19973954 147 18410576227509631476", "20510252 161 18270683185353440072", "20871998 184 18200036264845010759", "21040471 1 18338798892592828771", "21501502 16 18410288073563668795", "23402539 116 18198612418524630471", "23402655 69 18269540673336035949", "23463225 33 18334572417546596994", "23552423 10 18334295357564359342", "23559900 14 18272937099388157150", "2748010 2 18339360871878288615", "5084963 1 18130229358139712306", "528886 8 18410849936826696986", "53812653 166 18343579637964685042", "6333449 129 18412261752917456799", "7364860 26 18125159333878020174" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23596, 10, -2 }, { 484, 10, -2 }, { 225, 10, -2 }, { 58, 10, -2 }, { 196, 10, -2 }, { 25, 10, -2 }, { 0, 10, 0 }, { 63, 10, -2 }, { 0, 10, 0 }, { -113, 10, -2 }, { 0, 10, 0 }, { -3, 10, -2 }, { -5, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 492019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1356, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 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 { "16", "1 -0.18", "10 -0.15", "11 0.18", "12 -0.15", "13 -0.15", "14 0.15", "15 0.15", "16 0.15", "2 -0.52", "3 -0.52", "4 -0.52", "5 -0.52", "6 0.91", "7 0.91", "8 0.13", "9 0.13" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 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 { "7", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 } } }