PC-Compounds ::= { { id { id cid 20980738 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, element { o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 14, 15, 7, 14, 18, 14, 15, 22, 11, 23, 24, 7, 8, 9, 10, 12, 16, 13, 17, 15, 19, 12, 13, 20, 21 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, 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, 18, 19, 20, 21, 22, 23, 24 }, conformers { { x { { -3235, 10, -3 }, { -34049, 10, -4 }, { -12774, 10, -4 }, { -33458, 10, -4 }, { 50606, 10, -4 }, { 8609, 10, -4 }, { -6144, 10, -4 }, { 15709, 10, -4 }, { 15458, 10, -4 }, { -12876, 10, -4 }, { 36503, 10, -4 }, { 29655, 10, -4 }, { 29404, 10, -4 }, { -26591, 10, -4 }, { -27703, 10, -4 }, { 10555, 10, -4 }, { 10092, 10, -4 }, { -7225, 10, -4 }, { -7963, 10, -4 }, { 35075, 10, -4 }, { 34626, 10, -4 }, { -43609, 10, -4 }, { 55758, 10, -4 }, { 55576, 10, -4 } }, y { { -23179, 10, -4 }, { 22239, 10, -4 }, { -11281, 10, -4 }, { -515, 10, -4 }, { -276, 10, -4 }, { 376, 10, -4 }, { 6, 10, -2 }, { 8129, 10, -4 }, { -7592, 10, -4 }, { 1201, 10, -3 }, { -55, 10, -4 }, { 7914, 10, -4 }, { -7808, 10, -4 }, { -12462, 10, -4 }, { 11901, 10, -4 }, { 14365, 10, -4 }, { -13673, 10, -4 }, { -19652, 10, -4 }, { 21516, 10, -4 }, { 1399, 10, -3 }, { -14053, 10, -4 }, { -964, 10, -4 }, { 5338, 10, -4 }, { -6058, 10, -4 } }, z { { -4152, 10, -4 }, { 4031, 10, -4 }, { -208, 10, -3 }, { -63, 10, -4 }, { 4, 10, -3 }, { 23, 10, -4 }, { 15, 10, -4 }, { -9146, 10, -4 }, { 9198, 10, -4 }, { 2127, 10, -4 }, { 36, 10, -4 }, { -9139, 10, -4 }, { 9204, 10, -4 }, { -2239, 10, -4 }, { 2147, 10, -4 }, { -16412, 10, -4 }, { 16441, 10, -4 }, { -3631, 10, -4 }, { 3906, 10, -4 }, { -16343, 10, -4 }, { 16408, 10, -4 }, { -108, 10, -4 }, { -661, 10, -3 }, { 6684, 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 "0140240200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 507705, 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 { 40637, 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 { "10616163 171 18411138060460969094", "11578080 2 17826476046784043348", "12236239 1 18186801378671760872", "124424 183 17060052602008767346", "12500047 106 18272082751865103545", "13296908 3 16988846089847085470", "13538477 17 18409163286037239257", "13760787 19 18408886204991368578", "13760787 5 16877664552832273422", "14144814 61 18260547805495643632", "15279307 12 18334857173678050339", "15669948 3 18412822495336841759", "15775835 57 18334299725424656768", "16752209 62 18342162389389590199", "16945 1 18343584040738751213", "1741750 31 18129105528665705705", "18186145 218 17022623083047586250", "18522853 266 18341896251271400278", "19026448 4 17847061086746866384", "19422 9 18334013904173047118", "200 152 18114175384472680935", "20279233 1 16773798090864277532", "20645477 56 18270967851749697473", "20645477 70 15502638383204212922", "21267235 1 18334867129238032498", "22445834 79 18186798045824768131", "23402539 116 18341325660586769494", "23402655 69 17967809418906591420", "23557571 272 18060704987247071080", "23559900 14 18059576824651943358", "23598291 2 18187374258832385204", "474 4 17604718922785927084", "5104073 3 18408321086406517704", "57096353 35 18116156743170186814", "573450 72 18409157797369663610", "633830 44 17531546316614354534", "77492 1 18186519908121892804", "77779 3 18413108360065391546" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28201, 10, -2 }, { 772, 10, -2 }, { 17, 10, -1 }, { 86, 10, -2 }, { 33, 10, -1 }, { 12, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -1, 10, -2 }, { -219, 10, -2 }, { 3, 10, -2 }, { 37, 10, -2 }, { 0, 10, 0 }, { -107, 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 { 610546, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 153, 10, 0 } } } } }, 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, 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 { "24", "1 -0.57", "10 -0.14", "11 0.1", "12 -0.15", "13 -0.15", "14 0.69", "15 0.62", "16 0.15", "17 0.15", "18 0.37", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.37", "23 0.4", "24 0.4", "3 -0.54", "4 -0.49", "5 -0.9", "6 0.03", "7 0.08", "8 -0.15", "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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "6 3 4 7 10 14 15 rings", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 15, 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 } } }