PC-Compounds ::= { { id { id cid 68509908 }, 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 }, element { cl, f, o, o, n, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 31, 25, 22, 29, 23, 30, 13, 14, 15, 10, 16, 41, 15, 17, 15, 18, 18, 24, 47, 11, 12, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 42, 43, 44, 19, 20, 19, 21, 22, 45, 23, 46, 23, 25, 26, 27, 28, 48, 31, 49, 31, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, 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, 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 }, conformers { { x { { 24108, 10, -4 }, { -9628, 10, -4 }, { -49094, 10, -4 }, { -54292, 10, -4 }, { 20622, 10, -4 }, { 60497, 10, -4 }, { -2305, 10, -4 }, { 609, 10, -3 }, { -8671, 10, -4 }, { 47771, 10, -4 }, { 44736, 10, -4 }, { 36472, 10, -4 }, { 31193, 10, -4 }, { 22927, 10, -4 }, { 7513, 10, -4 }, { 71667, 10, -4 }, { -1492, 10, -3 }, { -6661, 10, -4 }, { -17688, 10, -4 }, { -25703, 10, -4 }, { -30918, 10, -4 }, { -38886, 10, -4 }, { -41501, 10, -4 }, { -9, 10, -2 }, { -1579, 10, -4 }, { 7511, 10, -4 }, { 6155, 10, -4 }, { 15247, 10, -4 }, { -53367, 10, -4 }, { -60965, 10, -4 }, { 14568, 10, -4 }, { 4812, 10, -3 }, { 44675, 10, -4 }, { 52418, 10, -4 }, { 38288, 10, -4 }, { 36098, 10, -4 }, { 31539, 10, -4 }, { 29429, 10, -4 }, { 15296, 10, -4 }, { 22474, 10, -4 }, { 60903, 10, -4 }, { 72303, 10, -4 }, { 81015, 10, -4 }, { 71201, 10, -4 }, { -23845, 10, -4 }, { -3322, 10, -3 }, { -16027, 10, -4 }, { 8122, 10, -4 }, { 5522, 10, -4 }, { 21738, 10, -4 }, { -61581, 10, -4 }, { -56978, 10, -4 }, { -45193, 10, -4 }, { -71063, 10, -4 }, { -61707, 10, -4 }, { -55702, 10, -4 } }, y { { 6543, 10, -3 }, { 4207, 10, -3 }, { -30394, 10, -4 }, { -3267, 10, -4 }, { -1792, 10, -3 }, { -31435, 10, -4 }, { -22119, 10, -4 }, { 261, 10, -4 }, { 18524, 10, -4 }, { -27723, 10, -4 }, { -12898, 10, -4 }, { -3627, 10, -3 }, { -9034, 10, -4 }, { -32327, 10, -4 }, { -13004, 10, -4 }, { -27334, 10, -4 }, { -17466, 10, -4 }, { 4582, 10, -4 }, { -3779, 10, -4 }, { -26147, 10, -4 }, { 972, 10, -4 }, { -215, 10, -2 }, { -7925, 10, -4 }, { 29668, 10, -4 }, { 41358, 10, -4 }, { 2904, 10, -3 }, { 52417, 10, -4 }, { 40098, 10, -4 }, { -33121, 10, -4 }, { -2547, 10, -4 }, { 51788, 10, -4 }, { -29708, 10, -4 }, { -10754, 10, -4 }, { -6503, 10, -4 }, { -46904, 10, -4 }, { -35077, 10, -4 }, { -9631, 10, -4 }, { 1461, 10, -4 }, { -38199, 10, -4 }, { -35011, 10, -4 }, { -41565, 10, -4 }, { -16466, 10, -4 }, { -30611, 10, -4 }, { -31892, 10, -4 }, { -36813, 10, -4 }, { 11542, 10, -4 }, { 20739, 10, -4 }, { 20098, 10, -4 }, { 61457, 10, -4 }, { 39475, 10, -4 }, { -40324, 10, -4 }, { -23989, 10, -4 }, { -37483, 10, -4 }, { 129, 10, -3 }, { -12479, 10, -4 }, { 4287, 10, -4 } }, z { { 10684, 10, -4 }, { -18996, 10, -4 }, { 3446, 10, -4 }, { 451, 10, -4 }, { -1287, 10, -4 }, { -6021, 10, -4 }, { 296, 10, -4 }, { -276, 10, -3 }, { -4248, 10, -4 }, { 139, 10, -4 }, { -22, 10, -2 }, { -5644, 10, -4 }, { 374, 10, -3 }, { 264, 10, -4 }, { -1245, 10, -4 }, { 2348, 10, -4 }, { 326, 10, -4 }, { -2684, 10, -4 }, { -1177, 10, -4 }, { 186, 10, -3 }, { -113, 10, -3 }, { 1917, 10, -4 }, { 421, 10, -4 }, { -717, 10, -4 }, { -8299, 10, -4 }, { 10394, 10, -4 }, { -4771, 10, -4 }, { 1392, 10, -3 }, { 16777, 10, -4 }, { -1214, 10, -3 }, { 6337, 10, -4 }, { 10943, 10, -4 }, { -12973, 10, -4 }, { 2285, 10, -4 }, { -3653, 10, -4 }, { -16559, 10, -4 }, { 14691, 10, -4 }, { 1111, 10, -4 }, { -4987, 10, -4 }, { 1089, 10, -3 }, { -7155, 10, -4 }, { 3395, 10, -4 }, { -2319, 10, -4 }, { 12295, 10, -4 }, { 3036, 10, -4 }, { -2194, 10, -4 }, { -10905, 10, -4 }, { 1654, 10, -3 }, { -10773, 10, -4 }, { 22617, 10, -4 }, { 16335, 10, -4 }, { 21612, 10, -4 }, { 22606, 10, -4 }, { -10449, 10, -4 }, { -1668, 10, -3 }, { -18879, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041560D400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1193685, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50782, 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 { "10050765 1 18267020751800020423", "10411042 1 18410294704924783878", "11049842 53 17251194189967718860", "11056379 131 17979082583009664710", "11059845 2 17110415526663036866", "11297750 10 18187078490721672799", "11763715 3 18193302757063454262", "12788726 201 18044654200567431178", "13540713 4 18115864282617100991", "13540713 5 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"3380486 145 18052272704189148017", "3418910 222 18410581661655954820", "4017518 198 17618781801233547260", "4409770 3 17974285426567497797", "5171179 24 18339344311202463445", "5385378 56 17907590468834546657", "57124632 79 18053097621061115313", "6673363 416 18339941338133111486", "6679774 75 17393600711973898416", "6700243 42 17770815380052626702", "79837 15 17401766324422388218", "9981440 41 17544474619125677995" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59592, 10, -2 }, { 1184, 10, -2 }, { 94, 10, -1 }, { 106, 10, -2 }, { 186, 10, -2 }, { 1699, 10, -2 }, { -6, 10, -2 }, { -1864, 10, -2 }, { -56, 10, -2 }, { -1197, 10, -2 }, { -118, 10, -2 }, { 6, 10, -1 }, { 75, 10, -2 }, { 29, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1275974, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3328, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 26, 12, 17, 20, 36, 35, 22, 30, 39, 7, 34, 14, 37, 40, 19, 28, 42, 11, 23, 15, 10, 25, 6, 18, 31, 27, 21, 16, 9, 32, 4, 5, 41, 38, 29, 8, 13, 2, 24, 33, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "35", "1 -0.18", "10 0.27", "13 0.37", "14 0.37", "15 0.72", "16 0.27", "17 0.31", "18 0.41", "2 -0.19", "20 -0.15", "21 -0.15", "22 0.08", "23 0.08", "24 0.1", "25 0.19", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.36", "30 0.28", "31 0.18", "4 -0.36", "41 0.36", "45 0.15", "46 0.15", "47 0.4", "48 0.15", "49 0.15", "5 -0.84", "50 0.15", "6 -0.9", "7 -0.62", "8 -0.62", "9 -0.6" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 3 acceptor", "1 4 acceptor", "1 6 cation", "1 6 donor", "1 9 donor", "4 5 7 8 15 cation", "6 17 19 20 21 22 23 rings", "6 24 25 26 27 28 31 rings", "6 5 10 11 12 13 14 rings", "6 7 8 15 17 18 19 rings" } } }, count { heavy-atom 31, 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 3 } } }