PC-Compounds ::= { { id { id cid 53702619 }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, o, 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, c, c, c, c, h, h, h, h, 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, 5, 5, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 29, 30, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 11, 16, 16, 26, 22, 31, 21, 23, 32, 26, 31, 32, 13, 34, 14, 15, 21, 17, 20, 31, 51, 52, 30, 15, 16, 35, 17, 36, 18, 37, 38, 19, 22, 39, 20, 23, 24, 25, 40, 41, 27, 28, 42, 43, 44, 45, 29, 28, 46, 30, 47, 48, 49, 50, 33, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 15, bottom 16, below 35, parity any, type tetrahedral }, tetrahedral { center 15, above 10, top 14, bottom 17, below 36, parity any, type tetrahedral }, tetrahedral { center 16, above 1, top 2, bottom 14, below 18, parity any, type tetrahedral }, tetrahedral { center 18, above 16, top 19, bottom 22, below 39, parity any, type tetrahedral }, planar { left 13, ltop -1, lbottom 9, right 30, rtop 28, rbottom 50, parity any, type planar } }, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -12891, 10, -4 }, { -30129, 10, -4 }, { -6003, 10, -4 }, { -31048, 10, -4 }, { 15499, 10, -4 }, { -36991, 10, -4 }, { -10155, 10, -4 }, { 12336, 10, -4 }, { 64131, 10, -4 }, { -25422, 10, -4 }, { -855, 10, -4 }, { -4087, 10, -4 }, { 50298, 10, -4 }, { -1785, 10, -3 }, { -1114, 10, -3 }, { -17103, 10, -4 }, { -3584, 10, -4 }, { -708, 10, -3 }, { 7277, 10, -4 }, { 9958, 10, -4 }, { -33745, 10, -4 }, { -8799, 10, -4 }, { 17783, 10, -4 }, { 23124, 10, -4 }, { -47162, 10, -4 }, { -39078, 10, -4 }, { 3085, 10, -3 }, { 33515, 10, -4 }, { -52196, 10, -4 }, { 47159, 10, -4 }, { -7025, 10, -4 }, { 12748, 10, -4 }, { 10393, 10, -4 }, { 67272, 10, -4 }, { -19016, 10, -4 }, { -7241, 10, -4 }, { -9577, 10, -4 }, { 5608, 10, -4 }, { -9185, 10, -4 }, { -19009, 10, -4 }, { -1942, 10, -4 }, { 25102, 10, -4 }, { -53661, 10, -4 }, { -46143, 10, -4 }, { -51667, 10, -4 }, { 38918, 10, -4 }, { -56164, 10, -4 }, { -59328, 10, -4 }, { -5088, 10, -3 }, { 55025, 10, -4 }, { -4365, 10, -4 }, { -1545, 10, -4 }, { 1896, 10, -4 }, { 8095, 10, -4 }, { 19394, 10, -4 }, { 78054, 10, -4 }, { 62103, 10, -4 }, { 64508, 10, -4 } }, y { { 1055, 10, -4 }, { -662, 10, -3 }, { -24911, 10, -4 }, { 36993, 10, -4 }, { -2008, 10, -3 }, { 7445, 10, -4 }, { -4753, 10, -3 }, { -2142, 10, -4 }, { 17985, 10, -4 }, { 23193, 10, -4 }, { 8404, 10, -4 }, { -35683, 10, -4 }, { 15742, 10, -4 }, { 12652, 10, -4 }, { 24546, 10, -4 }, { -705, 10, -4 }, { 22702, 10, -4 }, { -10589, 10, -4 }, { -6149, 10, -4 }, { 329, 10, -3 }, { 31523, 10, -4 }, { -24948, 10, -4 }, { -11134, 10, -4 }, { 7592, 10, -4 }, { 33204, 10, -4 }, { -1527, 10, -4 }, { -6816, 10, -4 }, { 2522, 10, -4 }, { -8628, 10, -4 }, { 7021, 10, -4 }, { -36971, 10, -4 }, { -1416, 10, -3 }, { -24785, 10, -4 }, { 27509, 10, -4 }, { 11877, 10, -4 }, { 32339, 10, -4 }, { 26322, 10, -4 }, { 28668, 10, -4 }, { -10673, 10, -4 }, { -28527, 10, -4 }, { -31826, 10, -4 }, { 14859, 10, -4 }, { 24896, 10, -4 }, { 33425, 10, -4 }, { 42626, 10, -4 }, { -10751, 10, -4 }, { -7061, 10, -4 }, { -4567, 10, -4 }, { -19289, 10, -4 }, { 2697, 10, -4 }, { -43655, 10, -4 }, { -26716, 10, -4 }, { -30982, 10, -4 }, { -20075, 10, -4 }, { -30874, 10, -4 }, { 29305, 10, -4 }, { 36955, 10, -4 }, { 23678, 10, -4 } }, z { { -13825, 10, -4 }, { 191, 10, -4 }, { -12461, 10, -4 }, { 18941, 10, -4 }, { 22033, 10, -4 }, { -16802, 10, -4 }, { -1355, 10, -3 }, { 36735, 10, -4 }, { -11353, 10, -4 }, { 977, 10, -4 }, { -13485, 10, -4 }, { -32299, 10, -4 }, { -11646, 10, -4 }, { 7113, 10, -4 }, { 1181, 10, -4 }, { -99, 10, -4 }, { -11674, 10, -4 }, { 6606, 10, -4 }, { 4186, 10, -4 }, { -5945, 10, -4 }, { 8277, 10, -4 }, { 1372, 10, -4 }, { 12001, 10, -4 }, { -8035, 10, -4 }, { 1683, 10, -4 }, { -8748, 10, -4 }, { 9769, 10, -4 }, { -225, 10, -4 }, { -7307, 10, -4 }, { -2498, 10, -4 }, { -1895, 10, -3 }, { 34458, 10, -4 }, { 44779, 10, -4 }, { -21401, 10, -4 }, { 17839, 10, -4 }, { 757, 10, -3 }, { -20117, 10, -4 }, { -116, 10, -2 }, { 17374, 10, -4 }, { 3137, 10, -4 }, { 6455, 10, -4 }, { -15882, 10, -4 }, { 4558, 10, -4 }, { -9205, 10, -4 }, { 4924, 10, -4 }, { 15912, 10, -4 }, { 2755, 10, -4 }, { -14538, 10, -4 }, { -9322, 10, -4 }, { 3956, 10, -4 }, { -38566, 10, -4 }, { -36304, 10, -4 }, { 41812, 10, -4 }, { 54378, 10, -4 }, { 45926, 10, -4 }, { -21225, 10, -4 }, { -1944, 10, -3 }, { -31273, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "03336FDB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1147485, 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 { 46321, 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 { "10906281 52 18338516344881726549", "11049842 53 17913479152238792354", "11578080 2 13866278039587102901", "12788726 201 18269824462561959047", "13583140 156 16591681406063975441", "13757389 114 18129952307216654975", "13782708 43 16271920558020860468", "13911987 19 18339631322391285127", "15163728 17 18129115432475259404", "19319366 153 17822281410013235402", "20600515 1 16904048497527784189", "20642791 35 18267575991305846745", "23559900 14 17697867086695019991", "3380486 145 17692821797181231553", "34934 24 18114737230682817310", "4258327 124 16010737155054679676" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62696, 10, -2 }, { 938, 10, -2 }, { 476, 10, -2 }, { 322, 10, -2 }, { 1032, 10, -2 }, { 149, 10, -2 }, { -288, 10, -2 }, { -1136, 10, -2 }, { 429, 10, -2 }, { -182, 10, -2 }, { 99, 10, -2 }, { 136, 10, -2 }, { 37, 10, -1 }, { -463, 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 { 1348169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3406, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 79, 68, 70, 108, 20, 72, 61, 88, 52, 96, 77, 87, 59, 10, 49, 48, 29, 57, 114, 106, 80, 39, 75, 115, 25, 36, 33, 117, 4, 55, 45, 83, 54, 43, 76, 95, 98, 63, 32, 60, 40, 8, 105, 37, 110, 58, 34, 101, 3, 67, 22, 31, 111, 97, 27, 78, 21, 12, 46, 14, 99, 113, 56, 92, 73, 2, 47, 30, 74, 82, 100, 71, 65, 35, 69, 26, 89, 28, 7, 91, 44, 66, 102, 15, 18, 103, 93, 85, 13, 53, 94, 6, 81, 86, 19, 116, 104, 5, 50, 107, 42, 90, 24, 62, 41, 64, 17, 23, 51, 84, 9, 109, 112, 38, 16, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.26", "10 -0.36", "11 -0.49", "12 -0.8", "13 -0.51", "14 -0.05", "15 -0.05", "16 0.65", "17 0.46", "18 0.14", "19 -0.14", "2 -0.43", "20 0.1", "21 0.57", "22 0.28", "23 0.08", "24 -0.15", "25 0.06", "26 0.66", "27 -0.15", "28 0.09", "29 0.06", "3 -0.43", "30 0.3", "31 0.78", "32 0.66", "33 0.06", "34 0.28", "35 0.1", "36 0.1", "4 -0.57", "42 0.15", "46 0.15", "5 -0.23", "50 0.06", "51 0.37", "52 0.37", "6 -0.57", "7 -0.57", "8 -0.57", "9 -0.22" } }, { 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 { 108, 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 { "9", "1 12 donor", "1 13 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 1 11 16 18 19 20 rings", "6 19 20 23 24 27 28 rings", "7 1 10 11 14 15 16 17 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } } }