PC-Compounds ::= { { id { id cid 67571015 }, 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 }, element { s, n, n, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23 }, aid2 { 5, 6, 4, 5, 7, 15, 21, 22, 6, 8, 9, 10, 16, 24, 25, 13, 26, 12, 27, 14, 28, 12, 17, 18, 29, 14, 30, 31, 19, 20, 23, 32, 19, 33, 20, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, order { single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 5, lbottom 27, right 12, rtop 29, rbottom 11, 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, 43, 44 }, conformers { { x { { -21365, 10, -4 }, { -24699, 10, -4 }, { 64516, 10, -4 }, { -37409, 10, -4 }, { -15107, 10, -4 }, { -37575, 10, -4 }, { -22071, 10, -4 }, { -49306, 10, -4 }, { -1361, 10, -4 }, { -49615, 10, -4 }, { 23459, 10, -4 }, { 9053, 10, -4 }, { -61338, 10, -4 }, { -61477, 10, -4 }, { 50729, 10, -4 }, { -24823, 10, -4 }, { 32519, 10, -4 }, { 28035, 10, -4 }, { 46154, 10, -4 }, { 41669, 10, -4 }, { 74019, 10, -4 }, { 6937, 10, -3 }, { -33377, 10, -4 }, { -28118, 10, -4 }, { -1178, 10, -3 }, { -49569, 10, -4 }, { 1268, 10, -4 }, { -49807, 10, -4 }, { 6727, 10, -4 }, { -70694, 10, -4 }, { -70954, 10, -4 }, { -19414, 10, -4 }, { 29128, 10, -4 }, { 21349, 10, -4 }, { 52795, 10, -4 }, { 44736, 10, -4 }, { 84298, 10, -4 }, { 72064, 10, -4 }, { 73796, 10, -4 }, { 80262, 10, -4 }, { 67011, 10, -4 }, { 65165, 10, -4 }, { -34896, 10, -4 }, { -38957, 10, -4 } }, y { { -18608, 10, -4 }, { 4437, 10, -4 }, { 2322, 10, -4 }, { -783, 10, -4 }, { -3601, 10, -4 }, { -13728, 10, -4 }, { 1778, 10, -3 }, { 5685, 10, -4 }, { -661, 10, -4 }, { -20726, 10, -4 }, { -6529, 10, -4 }, { -9635, 10, -4 }, { -1258, 10, -4 }, { -14251, 10, -4 }, { -65, 10, -3 }, { 28371, 10, -4 }, { -15529, 10, -4 }, { 541, 10, -3 }, { -1259, 10, -3 }, { 835, 10, -3 }, { -6998, 10, -4 }, { 14701, 10, -4 }, { 38493, 10, -4 }, { 19374, 10, -4 }, { 18853, 10, -4 }, { 15738, 10, -4 }, { 979, 10, -3 }, { -30839, 10, -4 }, { -20141, 10, -4 }, { 3531, 10, -4 }, { -19453, 10, -4 }, { 27739, 10, -4 }, { -24876, 10, -4 }, { 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}, { -8431, 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 "04070D4700000001" }, { 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 { 772306, 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 { 25442, 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 { "10 15 18339634655681662200", "10050765 1 18194402186627889370", "10411042 1 18192715768890291883", "10595046 47 18334576828662548354", "10968037 39 18334857234176759967", "11089746 13 15357697504824483774", "11101153 10 18337113466033237164", 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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 { "5", "1 23 hydrophobe", "1 3 cation", "5 1 2 4 5 6 rings", "6 11 15 17 18 19 20 rings", "6 4 6 8 10 13 14 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 } } }