PC-Compounds ::= { { id { id cid 53245599 }, 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, 59 }, element { f, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 32, 18, 33, 19, 34, 8, 11, 13, 6, 12, 14, 23, 30, 31, 9, 15, 12, 17, 12, 13, 14, 16, 35, 36, 37, 20, 18, 38, 21, 22, 19, 39, 19, 26, 27, 24, 40, 25, 41, 24, 25, 42, 43, 28, 44, 29, 45, 32, 46, 32, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 57, 58, 59 }, conformers { { x { { -75965, 10, -4 }, { 42018, 10, -4 }, { 2906, 10, -3 }, { 1011, 10, -4 }, { -19654, 10, -4 }, { -32791, 10, -4 }, { 40947, 10, -4 }, { 8452, 10, -4 }, { 215, 10, -3 }, { -19099, 10, -4 }, { 7797, 10, -4 }, { -11945, 10, -4 }, { -12397, 10, -4 }, { -32448, 10, -4 }, { 22, 10, -1 }, { 16538, 10, -4 }, { 8965, 10, -4 }, { 28868, 10, -4 }, { 22378, 10, -4 }, { -43836, 10, -4 }, { 10952, 10, -4 }, { 30232, 10, -4 }, { 3275, 10, -3 }, { 19057, 10, -4 }, { 38339, 10, -4 }, { -53687, 10, -4 }, { -44837, 10, -4 }, { -64543, 10, -4 }, { -55691, 10, -4 }, { 55186, 10, -4 }, { 35247, 10, -4 }, { -65545, 10, -4 }, { 51603, 10, -4 }, { 28888, 10, -4 }, { 1333, 10, -3 }, { 494, 10, -4 }, { -1696, 10, -3 }, { 27547, 10, -4 }, { 395, 10, -3 }, { 296, 10, -4 }, { 3474, 10, -3 }, { 1423, 10, -3 }, { 4892, 10, -3 }, { -53063, 10, -4 }, { -37691, 10, -4 }, { -7221, 10, -3 }, { -5654, 10, -3 }, { 57179, 10, -4 }, { 60023, 10, -4 }, { 6015, 10, -3 }, { 30678, 10, -4 }, { 27794, 10, -4 }, { 42872, 10, -4 }, { 61591, 10, -4 }, { 50341, 10, -4 }, { 50701, 10, -4 }, { 34691, 10, -4 }, { 18634, 10, -4 }, { 33461, 10, -4 } }, y { { 23974, 10, -4 }, { -26912, 10, -4 }, { -45061, 10, -4 }, { -889, 10, -4 }, { -26541, 10, -4 }, { -20286, 10, -4 }, { 43222, 10, -4 }, { -11949, 10, -4 }, { -21441, 10, -4 }, { -8056, 10, -4 }, { 8799, 10, -4 }, { -19413, 10, -4 }, { 471, 10, -4 }, { -9759, 10, -4 }, { -14136, 10, -4 }, { 17877, 10, -4 }, { -3248, 10, -3 }, { -25186, 10, -4 }, { -34313, 10, -4 }, { -939, 10, -4 }, { 25605, 10, -4 }, { 18565, 10, -4 }, { 34713, 10, -4 }, { 34025, 10, -4 }, { 26983, 10, -4 }, { 728, 10, -4 }, { 5809, 10, -4 }, { 9142, 10, -4 }, { 14223, 10, -4 }, { 44006, 10, -4 }, { 51237, 10, -4 }, { 15889, 10, -4 }, { -20884, 10, -4 }, { -57022, 10, -4 }, { 3823, 10, -4 }, { 15104, 10, -4 }, { 9367, 10, -4 }, { -7737, 10, -4 }, { -39624, 10, -4 }, { 25311, 10, -4 }, { 12795, 10, -4 }, { 39852, 10, -4 }, { 27195, 10, -4 }, { -4403, 10, -4 }, { 4377, 10, -4 }, { 10453, 10, -4 }, { 19391, 10, -4 }, { 47571, 10, -4 }, { 3429, 10, -3 }, { 51035, 10, -4 }, { 4492, 10, -3 }, { 58264, 10, -4 }, { 57273, 10, -4 }, { -23196, 10, -4 }, { -1001, 10, -3 }, { -249, 10, -2 }, { -64628, 10, -4 }, { -60655, 10, -4 }, { -55319, 10, -4 } }, z { { 4718, 10, -4 }, { 7675, 10, -4 }, { -8814, 10, -4 }, { 11642, 10, -4 }, { -12823, 10, -4 }, { -12871, 10, -4 }, { -10927, 10, -4 }, { 6681, 10, -4 }, { -1775, 10, -4 }, { 567, 10, -4 }, { 20208, 10, -4 }, { -5077, 10, -4 }, { 8277, 10, -4 }, { -5032, 10, -4 }, { 9673, 10, -4 }, { 12005, 10, -4 }, { -6969, 10, -4 }, { 4506, 10, -4 }, { -3779, 10, -4 }, { -248, 10, -3 }, { 1826, 10, -4 }, { 14568, 10, -4 }, { -3223, 10, -4 }, { -5787, 10, -4 }, { 6955, 10, -4 }, { -12213, 10, -4 }, { 9687, 10, -4 }, { -9778, 10, -4 }, { 12122, 10, -4 }, { -8347, 10, -4 }, { -21575, 10, -4 }, { 2389, 10, -4 }, { -989, 10, -4 }, { -1041, 10, -4 }, { 28274, 10, -4 }, { 25476, 10, -4 }, { 12418, 10, -4 }, { 16405, 10, -4 }, { -13441, 10, -4 }, { -256, 10, -4 }, { 22596, 10, -4 }, { -1357, 10, -3 }, { 9368, 10, -4 }, { -21774, 10, -4 }, { 17716, 10, -4 }, { -17356, 10, -4 }, { 21636, 10, -4 }, { 182, 10, -3 }, { -9849, 10, -4 }, { -15132, 10, -4 }, { -29274, 10, -4 }, { -17685, 10, -4 }, { -26625, 10, -4 }, { 281, 10, -3 }, { -1126, 10, -4 }, { -11132, 10, -4 }, { -6334, 10, -4 }, { 174, 10, -4 }, { 8756, 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 "032C769F00000001" }, { 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 { 1612736, 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 { 57162, 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 { "10483366 6 18410303506304134892", "10673678 19 18337681909296672638", "10675989 125 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software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1459691, 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 { 3605, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 11, 10, 2, 4, 12, 5, 9, 6, 3, 8 } } } } }, 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 { "45", "1 -0.19", "10 0.03", "11 0.51", "12 0.35", "13 -0.05", "14 0.35", "15 -0.15", "16 -0.14", "17 -0.15", "18 0.08", "19 0.08", "2 -0.36", "20 0.09", "21 -0.15", "22 -0.15", "23 0.1", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 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bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }