PC-Compounds ::= { { id { id cid 69814076 }, 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 { o, n, n, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 27, 28, 29, 30, 31 }, aid2 { 14, 10, 12, 13, 11, 14, 38, 18, 28, 52, 6, 19, 55, 30, 23, 31, 28, 31, 10, 11, 32, 33, 34, 35, 36, 37, 39, 40, 41, 42, 43, 44, 15, 21, 22, 23, 24, 25, 19, 20, 30, 20, 26, 27, 45, 24, 46, 25, 47, 29, 48, 49, 27, 50, 51, 29, 53, 54, 56 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, 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 { { 53404, 10, -4 }, { 80165, 10, -4 }, { 59226, 10, -4 }, { -38155, 10, -4 }, { -87491, 10, -4 }, { -85393, 10, -4 }, { -6848, 10, -4 }, { -30497, 10, -4 }, { 7731, 10, -3 }, { 73607, 10, -4 }, { 73415, 10, -4 }, { 73245, 10, -4 }, { 94216, 10, -4 }, { 50018, 10, -4 }, { 36036, 10, 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10, -4 }, { 35289, 10, -4 }, { 262, 10, -2 }, { -14653, 10, -4 }, { -13023, 10, -4 }, { -9897, 10, -4 }, { 13184, 10, -4 }, { -5399, 10, -4 }, { 53, 10, -2 }, { 7809, 10, -4 }, { -23863, 10, -4 }, { -62, 10, -3 }, { -8278, 10, -4 }, { -22299, 10, -4 }, { 943, 10, -4 }, { -13094, 10, -4 }, { -7884, 10, -4 }, { -8716, 10, -4 }, { -10608, 10, -4 }, { 25525, 10, -4 }, { -2892, 10, -4 }, { -344, 10, -4 }, { 1949, 10, -4 }, { 18239, 10, -4 }, { 23533, 10, -4 }, { -16561, 10, -4 }, { -3548, 10, -4 }, { 442, 10, -4 }, { 39296, 10, -4 }, { 4314, 10, -3 }, { 32991, 10, -4 }, { 33397, 10, -4 }, { 30385, 10, -4 }, { 17151, 10, -4 }, { 13946, 10, -4 }, { -3362, 10, -3 }, { 8152, 10, -4 }, { -30893, 10, -4 }, { 10713, 10, -4 }, { -23347, 10, -4 }, { -13845, 10, -4 }, { -19169, 10, -4 }, { -13671, 10, -4 }, { 34458, 10, -4 }, { 10871, 10, -4 }, { 223, 10, -4 } }, z { { -13371, 10, -4 }, { 988, 10, -4 }, { 115, 10, -3 }, { -4206, 10, -4 }, { -7675, 10, -4 }, { -2818, 10, -4 }, { 22002, 10, -4 }, { 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16878214295909174192" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59723, 10, -2 }, { 3213, 10, -2 }, { 296, 10, -2 }, { 14, 10, -1 }, { 586, 10, -2 }, { 216, 10, -2 }, { 72, 10, -2 }, { 28, 10, 0 }, { -1261, 10, -2 }, { 414, 10, -2 }, { -26, 10, -2 }, { -61, 10, -2 }, { -25, 10, -2 }, { 61, 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 { 1294767, 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 { 3263, 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, 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label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "41", "1 -0.57", "10 0.27", "11 0.3", "12 0.27", "13 0.27", "14 0.54", "15 0.09", "18 0.1", "19 -0.15", "2 -0.81", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.31", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.41", "29 -0.15", "3 -0.73", "30 0.14", "31 0.47", "38 0.37", "4 -0.6", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.3", "50 0.15", "51 0.15", "52 0.4", "53 0.15", "54 0.15", "55 0.27", "56 0.15", "6 -0.71", "7 -0.62", "8 -0.62" } }, { 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 { 9, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 acceptor", "3 4 8 28 cation", "3 7 8 31 cation", "5 5 6 17 19 30 rings", "6 15 16 21 22 24 25 rings", "6 17 18 19 20 26 27 rings", "6 7 8 23 28 29 31 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 12 } } }