PC-Compounds ::= { { id { id cid 68416090 }, 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 }, element { s, o, n, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 6, 10, 8, 9, 5, 6, 7, 19, 22, 23, 8, 24, 25, 9, 10, 11, 26, 27, 12, 13, 15, 28, 14, 29, 16, 30, 17, 18, 16, 31, 32, 20, 33, 21, 34, 20, 21, 35, 36, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 2, lbottom 6, right 12, rtop 29, rbottom 14, parity opposite, 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 }, conformers { { x { { 3879, 10, -4 }, { 17674, 10, -4 }, { 26079, 10, -4 }, { -47698, 10, -4 }, { 35967, 10, -4 }, { 13168, 10, -4 }, { 29271, 10, -4 }, { 29982, 10, -4 }, { 8272, 10, -4 }, { 17925, 10, -4 }, { 42029, 10, -4 }, { -4749, 10, -4 }, { 18842, 10, -4 }, { -15895, 10, -4 }, { 42993, 10, -4 }, { 31564, 10, -4 }, { -21049, 10, -4 }, { -21302, 10, -4 }, { -37017, 10, -4 }, { -3161, 10, -3 }, { -31863, 10, -4 }, { -53337, 10, -4 }, { -53125, 10, -4 }, { 38595, 10, -4 }, { 44951, 10, -4 }, { 36811, 10, -4 }, { 2815, 10, -3 }, { 51084, 10, -4 }, { -7785, 10, -4 }, { 9966, 10, -4 }, { 52789, 10, -4 }, { 32529, 10, -4 }, { -16952, 10, -4 }, { -17396, 10, -4 }, { -35264, 10, -4 }, { -35721, 10, -4 }, { -61512, 10, -4 }, { -57551, 10, -4 }, { -45826, 10, -4 }, { -61361, 10, -4 }, { -45526, 10, -4 }, { -57194, 10, -4 } }, y { { -5629, 10, -4 }, { 32376, 10, -4 }, { 5859, 10, -4 }, { -11744, 10, -4 }, { 16598, 10, -4 }, { 8781, 10, -4 }, { -7592, 10, -4 }, { 29263, 10, -4 }, { 22162, 10, -4 }, { -15617, 10, -4 }, { -1352, 10, -3 }, { 25279, 10, -4 }, { -29616, 10, -4 }, { 15671, 10, -4 }, { -27472, 10, -4 }, { -35391, 10, -4 }, { 11403, 10, -4 }, { 10831, 10, -4 }, { -254, 10, -3 }, { 2299, 10, -4 }, { 1727, 10, -4 }, { -1689, 10, -3 }, { -16239, 10, -4 }, { 18095, 10, -4 }, { 13857, 10, -4 }, { 37698, 10, -4 }, { 28219, 10, -4 }, { -756, 10, -3 }, { 35709, 10, -4 }, { -35847, 10, -4 }, { -3217, 10, -3 }, { -46215, 10, -4 }, { 15107, 10, -4 }, { 14079, 10, -4 }, { -71, 10, -3 }, { -1739, 10, -4 }, { -2393, 10, -3 }, { -8821, 10, -4 }, { -22353, 10, -4 }, { -23327, 10, -4 }, { -21438, 10, -4 }, { -7855, 10, -4 } }, z { { -495, 10, -4 }, { 1636, 10, -4 }, { 411, 10, -4 }, { -389, 10, -4 }, { 943, 10, -4 }, { 309, 10, -4 }, { 294, 10, -4 }, { -4966, 10, -4 }, { 809, 10, -4 }, { -291, 10, -4 }, { 709, 10, -4 }, { 938, 10, -4 }, { -592, 10, -4 }, { 594, 10, -4 }, { 431, 10, -4 }, { -227, 10, -4 }, { -11646, 10, -4 }, { 12506, 10, -4 }, { -59, 10, -4 }, { -11973, 10, -4 }, { 1218, 10, -3 }, { 11932, 10, -4 }, { -13055, 10, -4 }, { 11483, 10, -4 }, { -4663, 10, -4 }, { -3545, 10, -4 }, { -15735, 10, -4 }, { 1258, 10, -4 }, { 15, 10, -2 }, { -1064, 10, -4 }, { 738, 10, -4 }, { -436, 10, -4 }, { -21014, 10, -4 }, { 22122, 10, -4 }, { -21741, 10, -4 }, { 21716, 10, -4 }, { 10014, 10, -4 }, { 18031, 10, -4 }, { 17745, 10, -4 }, { -11644, 10, -4 }, { -18995, 10, -4 }, { -18818, 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 "0413F25A00000001" }, { 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 { 878137, 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 { 30583, 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 { "10622 236 17700950362556416639", "108634 29 17605001496878594635", "114674 6 18260829327627753026", "11828532 37 14787438286208451571", "12107183 9 18126298441579328089", "12403259 226 18261671467856374412", "12553582 1 18123478180825614190", "12596599 1 17916320345966130603", "12596602 18 16988286516080805153", "13009979 54 17845382054854871978", "13140716 1 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source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46135, 10, -2 }, { 1011, 10, -2 }, { 403, 10, -2 }, { 102, 10, -2 }, { 871, 10, -2 }, { 17, 10, -2 }, { -1, 10, -2 }, { 768, 10, -2 }, { -14, 10, -2 }, { -452, 10, -2 }, { -1, 10, -1 }, { 139, 10, -2 }, { 6, 10, -2 }, { -17, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 100655, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2543, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 2 } } } } }, 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 { "32", "1 -0.08", "10 0.04", "11 -0.15", "12 -0.18", "13 -0.15", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.37", "23 0.37", "28 0.15", "29 0.15", "3 -0.18", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.84", "5 0.51", "6 0.33", "7 0.33", "8 0.28", "9 0.12" } }, { 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 { 26, 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 { "6", "1 2 acceptor", "1 4 cation", "5 1 3 6 7 10 rings", "6 14 17 18 19 20 21 rings", "6 2 3 5 6 8 9 rings", "6 7 10 11 13 15 16 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }