PC-Compounds ::= { { id { id cid 493570 }, 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, 47 }, element { o, o, o, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 11, 37, 13, 38, 14, 39, 20, 47, 24, 27, 12, 15, 16, 17, 19, 16, 27, 24, 27, 46, 12, 13, 28, 29, 30, 14, 31, 20, 32, 17, 18, 19, 22, 21, 33, 24, 34, 35, 23, 25, 23, 36, 26, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 1, top 12, bottom 13, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 11, bottom 14, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 13, bottom 20, below 32, parity clockwise, type tetrahedral } }, 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, 47 }, conformers { { x { { 15771, 10, -4 }, { 37723, 10, -4 }, { 5718, 10, -3 }, { 55145, 10, -4 }, { -46591, 10, -4 }, { -15992, 10, -4 }, { -3946, 10, -4 }, { -29293, 10, -4 }, { -10056, 10, -4 }, { -31235, 10, -4 }, { 19687, 10, -4 }, { 9205, 10, -4 }, { 33813, 10, -4 }, { 4443, 10, -3 }, { -7744, 10, -4 }, { -12594, 10, -4 }, { -20408, 10, -4 }, { 439, 10, -4 }, { -25894, 10, -4 }, { 454, 10, -2 }, { -3785, 10, -4 }, { -24555, 10, -4 }, { -16286, 10, -4 }, { -35852, 10, -4 }, { 5333, 10, -4 }, { -21039, 10, -4 }, { -18857, 10, -4 }, { 1972, 10, -3 }, { 8753, 10, -4 }, { 12031, 10, -4 }, { 33733, 10, -4 }, { 42237, 10, -4 }, { 10369, 10, -4 }, { 36022, 10, -4 }, { 48737, 10, -4 }, { -34369, 10, -4 }, { 7995, 10, -4 }, { 46643, 10, -4 }, { 63691, 10, -4 }, { 14773, 10, -4 }, { 784, 10, -3 }, { 677, 10, -4 }, { -31083, 10, -4 }, { -21525, 10, -4 }, { -14395, 10, -4 }, { -37395, 10, -4 }, { 52118, 10, -4 } }, y { { 17039, 10, -4 }, { -2458, 10, -4 }, { 1243, 10, -3 }, { 984, 10, -4 }, { 16319, 10, -4 }, { 46697, 10, -4 }, { 1687, 10, -4 }, { -352, 10, -3 }, { 24739, 10, -4 }, { 31865, 10, -4 }, { 5944, 10, -4 }, { 4004, 10, -4 }, { 8488, 10, -4 }, { 10385, 10, -4 }, { -11628, 10, -4 }, { 12169, 10, -4 }, { -13962, 10, -4 }, { -22771, 10, -4 }, { 8705, 10, -4 }, { -1709, 10, -4 }, { -35763, 10, -4 }, { -27049, 10, -4 }, { -37907, 10, -4 }, { 19285, 10, -4 }, { -47204, 10, -4 }, { -5168, 10, -3 }, { 34912, 10, -4 }, { -3016, 10, -4 }, { 13221, 10, -4 }, { -3658, 10, -4 }, { 17451, 10, -4 }, { 19412, 10, -4 }, { -21606, 10, -4 }, { -3935, 10, -4 }, { -10631, 10, -4 }, { -28635, 10, -4 }, { 14293, 10, -4 }, { -534, 10, -4 }, { 13538, 10, -4 }, { -43846, 10, -4 }, { -52658, 10, -4 }, { -54054, 10, -4 }, { -51583, 10, -4 }, { -57832, 10, -4 }, { -56435, 10, -4 }, { 39683, 10, -4 }, { 8746, 10, -4 } }, z { { 6395, 10, -4 }, { -15605, 10, -4 }, { -2447, 10, -4 }, { 22992, 10, -4 }, { 10671, 10, -4 }, { -5235, 10, -4 }, { -6768, 10, -4 }, { 4768, 10, -4 }, { -6013, 10, -4 }, { 2663, 10, -4 }, { -1701, 10, -4 }, { -12722, 10, -4 }, { -7328, 10, -4 }, { 3673, 10, -4 }, { -3984, 10, -4 }, { -3852, 10, -4 }, { 1756, 10, -4 }, { -6628, 10, -4 }, { 2258, 10, -4 }, { 12962, 10, -4 }, { -369, 10, -3 }, { 4666, 10, -4 }, { 1958, 10, -4 }, { 5726, 10, -4 }, { -6716, 10, -4 }, { 521, 10, -3 }, { -3009, 10, -4 }, { 4584, 10, -4 }, { -18685, 10, -4 }, { -20007, 10, -4 }, { -13654, 10, -4 }, { 949, 10, -3 }, { -10858, 10, -4 }, { 18094, 10, -4 }, { 7577, 10, -4 }, { 9096, 10, -4 }, { 11539, 10, -4 }, { -18967, 10, -4 }, { 4693, 10, -4 }, { -11148, 10, -4 }, { 2441, 10, -4 }, { -13876, 10, -4 }, { 9586, 10, -4 }, { -3833, 10, -4 }, { 12498, 10, -4 }, { 4709, 10, -4 }, { 28008, 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 "0007880200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 792049, 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 { 81325, 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 { "10074138 170 18338781420665934291", "10319926 262 18342446081202077976", "10411042 1 17762626483061909870", "10930396 42 17624374926320004938", "1100329 8 18049730904136387507", "11049842 53 18192457215763222094", "11582403 64 17630304386258991126", "12173636 292 18410293566921617508", "12553582 1 17691980674975942694", "12788726 201 17902245725495219774", "13004483 165 17979067511568457163", "13140716 1 18122627411875111277", "13540713 4 17683539329716307205", "138480 1 17112979565343524959", "14178342 30 18337382834066326134", "14844126 61 18263640834789327826", "14849402 71 16538492389168436537", "14866123 147 18410291402390390954", "15042514 8 18337115686462198519", "15131766 46 15178032679193307251", "15230672 131 18192439576813351438", "15320294 125 17970609828426659002", "15326921 28 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10, -2 }, { 835, 10, -2 }, { 653, 10, -2 }, { 116, 10, -2 }, { 1436, 10, -2 }, { 363, 10, -2 }, { -27, 10, -2 }, { -275, 10, -2 }, { -37, 10, -1 }, { -834, 10, -2 }, { 41, 10, -2 }, { 133, 10, -2 }, { 1, 10, -1 }, { -14, 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 { 1073508, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 273, 10, 0 } } } } }, 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, 9, 5, 26, 29, 25, 23, 11, 17, 15, 2, 27, 16, 20, 18, 24, 7, 6, 22, 8, 21, 19, 3, 14, 10, 4, 28, 13, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "10 -0.49", "11 0.28", "12 0.37", "13 0.28", "14 0.28", "15 0.1", "16 0.5", "17 0.18", "18 -0.15", "19 0.45", "2 -0.68", "20 0.28", "21 -0.14", "22 -0.15", "23 -0.14", "24 0.63", "25 0.14", "26 0.14", "27 0.84", "3 -0.68", "33 0.15", "36 0.15", "37 0.4", "38 0.4", "39 0.4", "4 -0.68", "46 0.37", "47 0.4", "5 -0.57", "6 -0.57", "7 -0.52", "8 -0.63", "9 -0.66" } }, { 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 { 5, 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 { "16", "1 1 acceptor", "1 1 donor", "1 10 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 donor", "6 15 17 18 21 22 23 rings", "6 7 8 15 16 17 19 rings", "6 9 10 16 19 24 27 rings" } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }