PC-Compounds ::= { { id { id cid 69950197 }, 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, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { f, o, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 26, 27, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 25, 26, 33, 35, 34, 36, 13, 14, 17, 15, 21, 22, 22, 28, 22, 29, 29, 63, 64, 11, 12, 15, 16, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 45, 46, 18, 19, 20, 47, 48, 23, 49, 24, 50, 26, 51, 52, 53, 54, 55, 25, 56, 25, 57, 27, 58, 59, 60, 30, 31, 30, 32, 33, 61, 34, 62, 34, 65, 66, 67, 68, 69, 70 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 14561, 10, -4 }, { -7908, 10, -3 }, { 55327, 10, -4 }, { 63659, 10, -4 }, { -45913, 10, -4 }, { -1375, 10, -4 }, { 1728, 10, -3 }, { 13512, 10, -4 }, { 28568, 10, -4 }, { -1815, 10, -3 }, { -24235, 10, -4 }, { -3027, 10, -3 }, { -35123, 10, -4 }, { -40799, 10, -4 }, { -9281, 10, -4 }, { -9249, 10, -4 }, { -56294, 10, -4 }, { -3132, 10, -4 }, { -7322, 10, -4 }, { -69688, 10, -4 }, { -5801, 10, -4 }, { 10376, 10, -4 }, { 4913, 10, -4 }, { 724, 10, -4 }, { 6841, 10, -4 }, { -80886, 10, -4 }, { -94587, 10, -4 }, { 28544, 10, -4 }, { 24842, 10, -4 }, { 3287, 10, -3 }, { 3632, 10, -3 }, { 44665, 10, -4 }, { 48062, 10, -4 }, { 52243, 10, -4 }, { 52119, 10, -4 }, { 7576, 10, -3 }, { -28907, 10, -4 }, { -1676, 10, -3 }, { -27027, 10, -4 }, { -35096, 10, -4 }, { -39238, 10, -4 }, { -31333, 10, -4 }, { -36557, 10, -4 }, { -48885, 10, -4 }, { -3074, 10, -4 }, { -15726, 10, -4 }, { -53574, 10, -4 }, { -57605, 10, -4 }, { -4536, 10, -4 }, { -11126, 10, -4 }, { -69223, 10, -4 }, { -72506, 10, -4 }, { 2095, 10, -4 }, { -8139, 10, -4 }, { -14711, 10, -4 }, { 9673, 10, -4 }, { 2372, 10, -4 }, { -97631, 10, -4 }, { -94401, 10, -4 }, { -101806, 10, -4 }, { 33212, 10, -4 }, { 48118, 10, -4 }, { 38404, 10, -4 }, { 22179, 10, -4 }, { 58758, 10, -4 }, { 53657, 10, -4 }, { 41764, 10, -4 }, { 83955, 10, -4 }, { 77803, 10, -4 }, { 7518, 10, -3 } }, y { { -35808, 10, -4 }, { -14311, 10, -4 }, { -18286, 10, -4 }, { -7624, 10, -4 }, { 3686, 10, -4 }, { 24487, 10, -4 }, { 1035, 10, -3 }, { 25801, 10, -4 }, { 27064, 10, -4 }, { 6806, 10, -4 }, { 15681, 10, -4 }, { 1823, 10, -4 }, { 8504, 10, -4 }, { -5271, 10, -4 }, { 15813, 10, -4 }, { -4788, 10, -4 }, { -2961, 10, -4 }, { -13307, 10, -4 }, { -6749, 10, -4 }, { -2297, 10, -4 }, { 3833, 10, -3 }, { 20001, 10, -4 }, { -23785, 10, -4 }, { -17226, 10, -4 }, { -25743, 10, -4 }, { -8852, 10, -4 }, { -8348, 10, -4 }, { 6026, 10, -4 }, { 21241, 10, -4 }, { 11328, 10, -4 }, { -3917, 10, -4 }, { 673, 10, -3 }, { -8543, 10, -4 }, { -3216, 10, -4 }, { -31795, 10, -4 }, { -845, 10, -4 }, { 24572, 10, -4 }, { 19305, 10, -4 }, { -4951, 10, -4 }, { 10323, 10, -4 }, { 15841, 10, -4 }, { 257, 10, -4 }, { -14416, 10, -4 }, { -8375, 10, -4 }, { 10297, 10, -4 }, { 21965, 10, -4 }, { -13309, 10, -4 }, { 2184, 10, -4 }, { -1209, 10, -3 }, { -128, 10, -4 }, { -7417, 10, -4 }, { 8155, 10, -4 }, { 45251, 10, -4 }, { 40302, 10, -4 }, { 40709, 10, -4 }, { -30425, 10, -4 }, { -1866, 10, -3 }, { 2063, 10, -4 }, { -13481, 10, -4 }, { -13342, 10, -4 }, { -8193, 10, -4 }, { 10643, 10, -4 }, { 28568, 10, -4 }, { 3402, 10, -3 }, { -38363, 10, -4 }, { -33653, 10, -4 }, { -34048, 10, -4 }, { -5553, 10, -4 }, { -1675, 10, -4 }, { 969, 10, -3 } }, z { { -7504, 10, -4 }, { -193, 10, -2 }, { 11552, 10, -4 }, { -12713, 10, -4 }, { 78, 10, -4 }, { 11308, 10, -4 }, { 1145, 10, -3 }, { -6654, 10, -4 }, { -24692, 10, -4 }, { 10715, 10, -4 }, { -527, 10, -4 }, { 19102, 10, -4 }, { -8621, 10, -4 }, { 10514, 10, -4 }, { 19606, 10, -4 }, { 5756, 10, -4 }, { -7789, 10, -4 }, { 14953, 10, -4 }, { -7919, 10, -4 }, { -527, 10, -4 }, { 9325, 10, -4 }, { 5043, 10, -4 }, { 10476, 10, -4 }, { -12398, 10, -4 }, { -32, 10, -2 }, { -8427, 10, -4 }, { -2174, 10, -4 }, { 5518, 10, -4 }, { -12319, 10, -4 }, { -6747, 10, -4 }, { 11405, 10, -4 }, { -12856, 10, -4 }, { 5392, 10, -4 }, { -6753, 10, -4 }, { 8293, 10, -4 }, { -9367, 10, -4 }, { 3939, 10, -4 }, { -7663, 10, -4 }, { 2709, 10, -3 }, { 2413, 10, -3 }, { -15677, 10, -4 }, { -14694, 10, -4 }, { 6174, 10, -4 }, { 17221, 10, -4 }, { 26761, 10, -4 }, { 26034, 10, -4 }, { -10253, 10, -4 }, { -17409, 10, -4 }, { 25653, 10, -4 }, { -15576, 10, -4 }, { 9139, 10, -4 }, { 1211, 10, -4 }, { 12457, 10, -4 }, { -1191, 10, -4 }, { 1523, 10, -3 }, { 1763, 10, -3 }, { -23036, 10, -4 }, { -855, 10, -4 }, { 7472, 10, -4 }, { -8695, 10, -4 }, { 20926, 10, -4 }, { -22386, 10, -4 }, { -26548, 10, -4 }, { -28369, 10, -4 }, { 13979, 10, -4 }, { -2384, 10, -4 }, { 11042, 10, -4 }, { -14864, 10, -4 }, { 1354, 10, -4 }, { -12282, 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 "042B5AF500000001" }, { 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 { 1435516, 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 { 50783, 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 { "10165383 225 15068620505083140872", "11513181 2 17841164255410917870", "11578080 2 17388816379892718229", "11828532 37 16056024901068671319", "12166972 35 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label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 69108, 10, -2 }, { 1854, 10, -2 }, { 33, 10, -1 }, { 174, 10, -2 }, { 2983, 10, -2 }, { 41, 10, -2 }, { 6, 10, -2 }, { -955, 10, -2 }, { 793, 10, -2 }, { -287, 10, -2 }, { -13, 10, -2 }, { -12, 10, -2 }, { 35, 10, -2 }, { -21, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1480904, 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 { 3847, 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, release "2012.05.21" }, value ivec { 1, 127, 72, 87, 63, 18, 83, 57, 65, 122, 116, 78, 120, 89, 11, 92, 126, 25, 56, 71, 19, 129, 31, 118, 62, 88, 40, 75, 104, 128, 21, 14, 117, 28, 114, 16, 131, 69, 51, 24, 121, 74, 44, 105, 61, 124, 39, 66, 103, 15, 119, 48, 52, 34, 77, 102, 20, 29, 123, 70, 23, 17, 112, 46, 84, 94, 55, 22, 49, 96, 109, 26, 64, 50, 8, 107, 100, 76, 10, 93, 35, 41, 79, 67, 98, 43, 27, 53, 68, 59, 99, 80, 38, 111, 47, 6, 45, 58, 125, 32, 13, 33, 110, 12, 101, 95, 36, 90, 42, 106, 4, 73, 97, 108, 60, 2, 86, 85, 113, 54, 130, 115, 9, 91, 7, 82, 81, 30, 3, 37, 5 } } } } }, 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 { "41", "1 -0.19", "10 0.14", "13 0.27", "14 0.27", "15 0.37", "16 -0.14", "17 0.27", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.06", "21 0.37", "22 0.72", "23 -0.15", "24 -0.15", "25 0.19", "26 0.45", "27 0.06", "28 0.31", "29 0.41", "3 -0.36", "31 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covalent-unit 1, tautomers 9 } } }