PC-Compounds ::= { { id { id cid 4681224 }, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, element { s, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 24, 25, 25, 26, 26 }, aid2 { 2, 3, 8, 16, 24, 27, 23, 10, 10, 11, 12, 19, 23, 41, 27, 13, 28, 29, 14, 30, 31, 15, 32, 33, 15, 34, 35, 36, 37, 17, 18, 19, 38, 21, 39, 20, 21, 22, 40, 42, 43, 44, 24, 25, 26, 45, 27, 46 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -36266, 10, -4 }, { -46419, 10, -4 }, { -30748, 10, -4 }, { 38741, 10, -4 }, { 9883, 10, -4 }, { 72863, 10, -4 }, { 57811, 10, -4 }, { -41739, 10, -4 }, { 13146, 10, -4 }, { 60963, 10, -4 }, { -31669, 10, -4 }, { -49011, 10, -4 }, { -38646, 10, -4 }, { -56227, 10, -4 }, { -46545, 10, -4 }, { -22876, 10, -4 }, { -10201, 10, -4 }, { -25265, 10, -4 }, { 376, 10, -4 }, { -1866, 10, -4 }, { -14688, 10, -4 }, { 9271, 10, -4 }, { 17056, 10, -4 }, { 31419, 10, -4 }, { 38083, 10, -4 }, { 51338, 10, -4 }, { 5122, 10, -3 }, { -24161, 10, -4 }, { -26654, 10, -4 }, { -5647, 10, -3 }, { -42005, 10, -4 }, { -31243, 10, -4 }, { -45474, 10, -4 }, { -63988, 10, -4 }, { -61269, 10, -4 }, { -52077, 10, -4 }, { -39621, 10, -4 }, { -9107, 10, -4 }, { -35171, 10, -4 }, { -16617, 10, -4 }, { 20513, 10, -4 }, { 17045, 10, -4 }, { 5795, 10, -4 }, { 13634, 10, -4 }, { 3434, 10, -3 }, { 59876, 10, -4 } }, y { { 1509, 10, -4 }, { 11174, 10, -4 }, { -7526, 10, -4 }, { -805, 10, -4 }, { -14447, 10, -4 }, { -2782, 10, -4 }, { 12624, 10, -4 }, { -7618, 10, -4 }, { 5903, 10, -4 }, { 148, 10, -3 }, { -16917, 10, -4 }, { 171, 10, -4 }, { -26738, 10, -4 }, { -9404, 10, -4 }, { -19434, 10, -4 }, { 10246, 10, -4 }, { 4657, 10, -4 }, { 22557, 10, -4 }, { 1157, 10, -3 }, { 23975, 10, -4 }, { 29468, 10, -4 }, { 31608, 10, -4 }, { -6352, 10, -4 }, { -9789, 10, -4 }, { -20601, 10, -4 }, { -1835, 10, -3 }, { -6178, 10, -4 }, { -11351, 10, -4 }, { -22598, 10, -4 }, { 6711, 10, -4 }, { 6341, 10, -4 }, { -33349, 10, -4 }, { -33086, 10, -4 }, { -14838, 10, -4 }, { -3738, 10, -4 }, { -26666, 10, -4 }, { -14194, 10, -4 }, { -4961, 10, -4 }, { 26995, 10, -4 }, { 39118, 10, -4 }, { 11299, 10, -4 }, { 33966, 10, -4 }, { 41121, 10, -4 }, { 2587, 10, -3 }, { -29155, 10, -4 }, { -24842, 10, -4 } }, z { { -14864, 10, -4 }, { -18441, 10, -4 }, { -24726, 10, -4 }, { 903, 10, -4 }, { -13089, 10, -4 }, { 8183, 10, -4 }, { 12641, 10, -4 }, { -1426, 10, -4 }, { -1783, 10, -4 }, { 7529, 10, -4 }, { 4486, 10, -4 }, { 9028, 10, -4 }, { 13839, 10, -4 }, { 18454, 10, -4 }, { 24665, 10, -4 }, { -7386, 10, -4 }, { -753, 10, -3 }, { -15, 10, -2 }, { -1622, 10, -4 }, { 4348, 10, -4 }, { 4409, 10, -4 }, { 1075, 10, -3 }, { -7309, 10, -4 }, { -5629, 10, -4 }, { -9722, 10, -4 }, { -5307, 10, -4 }, { 1099, 10, -4 }, { 10184, 10, -4 }, { -3414, 10, -4 }, { 4406, 10, -4 }, { 14748, 10, -4 }, { 18481, 10, -4 }, { 8054, 10, -4 }, { 12918, 10, -4 }, { 26361, 10, -4 }, { 30758, 10, -4 }, { 31366, 10, -4 }, { -12274, 10, -4 }, { -1315, 10, -4 }, { 9022, 10, -4 }, { 2683, 10, -4 }, { 3406, 10, -4 }, { 1493, 10, -3 }, { 18993, 10, -4 }, { -15156, 10, -4 }, { -6659, 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 "00476E0800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 492891, 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 { 55933, 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 { "10675989 125 17110426503955983645", "11135609 12 18261680354260293801", "11488393 25 17752783594961920533", "11796584 16 17822285769109368675", "121448 382 17458348511358434491", "12553582 1 18130801057015336653", "12596602 18 17821442461719936480", "12633257 1 16487257659984675307", "12788726 201 18124585384977376217", "13544653 18 18342174457788548468", "14251751 18 17821732766300295834", "14251764 30 16444777028172545187", "14765038 42 17489594484547429914", "14840074 17 17847065492792559854", "15183329 4 10953456324040575664", "16110190 28 18272660085869863883", "17349148 13 16153716414063430394", "17844677 252 17774721944818030484", "17980427 23 16128656375282296457", "18927931 339 18271811163924454838", "19611394 137 18336549417374433090", "20642791 268 16916798395877904729", "21521239 73 13046227229206278849", "21623969 137 18341617027184730114", "23559900 14 18334848429035133580", "329604 57 18260557752729546100", "392239 28 18343015614665312266", "4073 2 18337392630796836746", "469060 322 17386305219804364099", "484985 159 18261121721244546043", "5104073 3 18199186188217770546", "5326457 24 16588295047689145626", "57527295 17 18120625017630395511", "6371380 46 18260551113665083737", "9862886 166 17967817153926407003" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50934, 10, -2 }, { 1477, 10, -2 }, { 305, 10, -2 }, { 179, 10, -2 }, { 1794, 10, -2 }, { 133, 10, -2 }, { -12, 10, -2 }, { -748, 10, -2 }, { 53, 10, -1 }, { -148, 10, -2 }, { 113, 10, -2 }, { -236, 10, -2 }, { -54, 10, -2 }, { 303, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1077516, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2865, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 71, 30, 50, 26, 56, 68, 8, 57, 23, 69, 44, 22, 72, 55, 10, 42, 39, 61, 70, 31, 54, 14, 63, 7, 58, 41, 37, 66, 21, 36, 43, 13, 65, 25, 11, 73, 35, 60, 19, 49, 52, 74, 24, 20, 28, 45, 15, 16, 64, 12, 59, 38, 53, 62, 40, 46, 2, 32, 33, 18, 47, 27, 3, 67, 29, 4, 6, 9, 48, 51, 34, 5, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 1.45", "10 0.96", "11 0.36", "12 0.36", "16 -0.01", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.65", "20 -0.14", "21 -0.15", "22 0.14", "23 0.71", "24 0.05", "25 -0.15", "26 -0.15", "27 0.22", "3 -0.65", "38 0.15", "39 0.15", "4 -0.28", "40 0.15", "41 0.37", "45 0.15", "46 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.55" } }, { 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 { 72, 10, -1 } }, { 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 donor", "5 4 24 25 26 27 rings", "6 16 17 18 19 20 21 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 2 } } }