PC-Compounds ::= { { id { id cid 46907732 }, 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 }, element { s, 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, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 14, 16, 21, 25, 23, 26, 11, 12, 14, 13, 15, 37, 13, 17, 14, 18, 9, 10, 13, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 17, 38, 18, 19, 39, 40, 20, 22, 21, 41, 23, 27, 42, 27, 25, 26, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { 2332, 10, -4 }, { 53271, 10, -4 }, { 68113, 10, -4 }, { -23142, 10, -4 }, { -74957, 10, -4 }, { -68242, 10, -4 }, { -5593, 10, -4 }, { -50928, 10, -4 }, { -40083, 10, -4 }, { -46853, 10, -4 }, { -26379, 10, -4 }, { -33143, 10, -4 }, { -64632, 10, -4 }, { -9744, 10, -4 }, { -85843, 10, -4 }, { 14213, 10, -4 }, { -81454, 10, -4 }, { 8143, 10, -4 }, { 28131, 10, -4 }, { 34492, 10, -4 }, { 48029, 10, -4 }, { 3525, 10, -3 }, { 55051, 10, -4 }, { 76394, 10, -4 }, { 66871, 10, -4 }, { 72029, 10, -4 }, { 48673, 10, -4 }, { -51409, 10, -4 }, { -39564, 10, -4 }, { -42674, 10, -4 }, { -54314, 10, -4 }, { -46591, 10, -4 }, { -19305, 10, -4 }, { -26344, 10, -4 }, { -33653, 10, -4 }, { -30441, 10, -4 }, { -74634, 10, -4 }, { -95375, 10, -4 }, { -87134, 10, -4 }, { 13273, 10, -4 }, { 29092, 10, -4 }, { 30491, 10, -4 }, { 77042, 10, -4 }, { 86413, 10, -4 }, { 68624, 10, -4 }, { 68685, 10, -4 }, { 80468, 10, -4 }, { 64043, 10, -4 }, { 54075, 10, -4 } }, y { { 1295, 10, -4 }, { 15944, 10, -4 }, { -501, 10, -4 }, { -537, 10, -3 }, { 9779, 10, -4 }, { 4831, 10, -4 }, { -21119, 10, -4 }, { 2655, 10, -4 }, { 11903, 10, -4 }, { -11996, 10, -4 }, { 8866, 10, -4 }, { -1489, 10, -3 }, { 5681, 10, -4 }, { -9431, 10, -4 }, { 11662, 10, -4 }, { -10552, 10, -4 }, { 8546, 10, -4 }, { -21745, 10, -4 }, { -7846, 10, -4 }, { 2846, 10, -4 }, { 5457, 10, -4 }, { -15969, 10, -4 }, { -2398, 10, -4 }, { 18332, 10, -4 }, { 14077, 10, -4 }, { 13211, 10, -4 }, { -13269, 10, -4 }, { 4404, 10, -4 }, { 10717, 10, -4 }, { 22392, 10, -4 }, { -18709, 10, -4 }, { -14228, 10, -4 }, { 15531, 10, -4 }, { 11517, 10, -4 }, { -14227, 10, -4 }, { -25205, 10, -4 }, { 11171, 10, -4 }, { 14932, 10, -4 }, { 8788, 10, -4 }, { -30741, 10, -4 }, { 9102, 10, -4 }, { -24387, 10, -4 }, { 29265, 10, -4 }, { 14601, 10, -4 }, { 20306, 10, -4 }, { 3719, 10, -4 }, { 13879, 10, -4 }, { 194, 10, -2 }, { -19573, 10, -4 } }, z { { -2113, 10, -4 }, { 9802, 10, -4 }, { -10323, 10, -4 }, { 3543, 10, -4 }, { 6843, 10, -4 }, { -13739, 10, -4 }, { 804, 10, -3 }, { 4633, 10, -4 }, { -1091, 10, -4 }, { 246, 10, -3 }, { 4984, 10, -4 }, { 857, 10, -3 }, { -1128, 10, -4 }, { 3687, 10, -4 }, { -1199, 10, -4 }, { 1443, 10, -4 }, { -13851, 10, -4 }, { 6742, 10, -4 }, { -1215, 10, -4 }, { 5085, 10, -4 }, { 2674, 10, -4 }, { -10002, 10, -4 }, { -6571, 10, -4 }, { 2651, 10, -4 }, { 13719, 10, -4 }, { -10989, 10, -4 }, { -12655, 10, -4 }, { 15481, 10, -4 }, { -11998, 10, -4 }, { 806, 10, -4 }, { 6884, 10, -4 }, { -829, 10, -3 }, { -28, 10, -4 }, { 15633, 10, -4 }, { 19509, 10, -4 }, { 6002, 10, -4 }, { 16856, 10, -4 }, { 2694, 10, -4 }, { -23036, 10, -4 }, { 9889, 10, -4 }, { 12173, 10, -4 }, { -14976, 10, -4 }, { 2203, 10, -4 }, { 5072, 10, -4 }, { 22562, 10, -4 }, { 16897, 10, -4 }, { -17949, 10, -4 }, { -15301, 10, -4 }, { -19676, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "02CBC15400000001" }, { 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 { 740528, 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 { 50761, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software 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source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2902, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 52, 22, 7, 42, 61, 45, 58, 29, 35, 30, 44, 18, 71, 51, 49, 15, 13, 41, 20, 59, 16, 53, 67, 57, 63, 70, 37, 40, 8, 60, 26, 56, 9, 25, 66, 34, 19, 62, 65, 4, 11, 39, 10, 64, 28, 48, 6, 54, 5, 23, 47, 3, 21, 32, 46, 17, 68, 69, 14, 38, 27, 31, 36, 33, 55, 2, 24, 12, 43 } } } } }, 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 { "31", "1 -0.08", "11 0.37", "12 0.37", "13 0.01", "14 0.46", "15 -0.3", "16 -0.01", "17 0.08", "18 0.08", "19 0.05", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 0.08", "25 0.28", "26 0.28", "27 -0.15", "3 -0.36", "37 0.27", "38 0.15", "39 0.15", "4 -0.82", "40 0.15", "41 0.15", "42 0.15", "49 0.15", "5 0.03", "6 -0.57", "7 -0.57", "8 0.18" } }, { 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 { 52, 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 2 acceptor", "1 3 acceptor", "1 5 donor", "3 4 7 14 cation", "3 5 6 13 cation", "5 1 7 14 16 18 rings", "5 5 6 13 15 17 rings", "6 19 20 21 22 23 27 rings", "6 4 8 9 10 11 12 rings", "7 2 3 21 23 24 25 26 rings" } } }, count { heavy-atom 27, 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 1 } } }