PC-Compounds ::= { { id { id cid 56593274 }, 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 }, element { 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, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 17, 31, 25, 32, 27, 33, 9, 10, 13, 11, 12, 14, 13, 19, 16, 19, 23, 29, 30, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 15, 17, 18, 16, 20, 22, 24, 26, 42, 21, 25, 43, 23, 44, 45, 27, 46, 47, 48, 28, 49, 27, 28, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, 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, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, 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, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -46028, 10, -4 }, { 45323, 10, -4 }, { 64408, 10, -4 }, { 1041, 10, -4 }, { -26685, 10, -4 }, { 7103, 10, -4 }, { 30268, 10, -4 }, { -4579, 10, -4 }, { -7939, 10, -4 }, { -4256, 10, -4 }, { -21224, 10, -4 }, { -17475, 10, -4 }, { 11044, 10, -4 }, { -40366, 10, -4 }, { 24317, 10, -4 }, { 33858, 10, -4 }, { -49845, 10, -4 }, { -44485, 10, -4 }, { 17088, 10, -4 }, { 28187, 10, -4 }, { 13185, 10, -4 }, { 4725, 10, -3 }, { 747, 10, -3 }, { -63442, 10, -4 }, { 41639, 10, -4 }, { -58083, 10, -4 }, { 51178, 10, -4 }, { -67562, 10, -4 }, { -7407, 10, -4 }, { -15997, 10, -4 }, { -56413, 10, -4 }, { 34896, 10, -4 }, { 73532, 10, -4 }, { -3422, 10, -4 }, { -9679, 10, -4 }, { -5961, 10, -4 }, { 2821, 10, -4 }, { -19729, 10, -4 }, { -28006, 10, -4 }, { -21795, 10, -4 }, { -15474, 10, -4 }, { -37443, 10, -4 }, { 20459, 10, -4 }, { 6173, 10, -4 }, { 2202, 10, -3 }, { 54319, 10, -4 }, { 5632, 10, -4 }, { 15244, 10, -4 }, { -71376, 10, -4 }, { -61297, 10, -4 }, { -78148, 10, -4 }, { -16303, 10, -4 }, { -9046, 10, -4 }, { 857, 10, -4 }, { -18012, 10, -4 }, { -25028, 10, -4 }, { -1457, 10, -3 }, { -51579, 10, -4 }, { -62277, 10, -4 }, { -62672, 10, -4 }, { 39633, 10, -4 }, { 28052, 10, -4 }, { 29671, 10, -4 }, { 83582, 10, -4 }, { 73437, 10, -4 }, { 71859, 10, -4 } }, y { { 22766, 10, -4 }, { 31862, 10, -4 }, { 11967, 10, -4 }, { 9243, 10, -4 }, { 7554, 10, -4 }, { -12652, 10, -4 }, { -19281, 10, -4 }, { -37121, 10, -4 }, { 13089, 10, -4 }, { 12485, 10, -4 }, { 5639, 10, -4 }, { 5002, 10, -4 }, { -286, 10, -4 }, { 5583, 10, -4 }, { 3325, 10, -4 }, { -6824, 10, -4 }, { 13228, 10, -4 }, { -4128, 10, -4 }, { -21517, 10, -4 }, { 16312, 10, -4 }, { -35353, 10, -4 }, { -359, 10, -3 }, { -43351, 10, -4 }, { 11159, 10, -4 }, { 19266, 10, -4 }, { -6197, 10, -4 }, { 9302, 10, -4 }, { 1447, 10, -4 }, { -42143, 10, -4 }, { -39536, 10, -4 }, { 30087, 10, -4 }, { 41474, 10, -4 }, { 1189, 10, -4 }, { 1097, 10, -3 }, { 23913, 10, -4 }, { 23304, 10, -4 }, { 9858, 10, -4 }, { -5103, 10, -4 }, { 9105, 10, -4 }, { 8392, 10, -4 }, { -5762, 10, -4 }, { -10431, 10, -4 }, { 23817, 10, -4 }, { -34924, 10, -4 }, { -40644, 10, -4 }, { -11705, 10, -4 }, { -53733, 10, -4 }, { -43725, 10, -4 }, { 16695, 10, -4 }, { -13791, 10, -4 }, { -181, 10, -4 }, { -37257, 10, -4 }, { -52979, 10, -4 }, { -39815, 10, -4 }, { -50223, 10, -4 }, { -34898, 10, -4 }, { -34973, 10, -4 }, { 37221, 10, -4 }, { 35967, 10, -4 }, { 23589, 10, -4 }, { 50906, 10, -4 }, { 38729, 10, -4 }, { 43344, 10, -4 }, { 5091, 10, -4 }, { -2326, 10, -4 }, { -6908, 10, -4 } }, z { { -11961, 10, -4 }, { 7357, 10, -4 }, { 3886, 10, -4 }, { -2527, 10, -4 }, { 1564, 10, -4 }, { -7684, 10, -4 }, { -7332, 10, -4 }, { 4103, 10, -4 }, { -13421, 10, -4 }, { 10747, 10, -4 }, { -11966, 10, -4 }, { 12787, 10, -4 }, { -4105, 10, -4 }, { 3798, 10, -4 }, { -1971, 10, -4 }, { -3762, 10, -4 }, { -3005, 10, -4 }, { 12923, 10, -4 }, { -9098, 10, -4 }, { 1762, 10, -4 }, { -13063, 10, -4 }, { -1716, 10, -4 }, { -127, 10, -3 }, { -683, 10, -4 }, { 374, 10, -3 }, { 15247, 10, -4 }, { 1997, 10, -4 }, { 8443, 10, -4 }, { 17556, 10, -4 }, { -473, 10, -3 }, { -18437, 10, -4 }, { 8927, 10, -4 }, { 1894, 10, -4 }, { -23183, 10, -4 }, { -12984, 10, -4 }, { 11386, 10, -4 }, { 18697, 10, -4 }, { -13635, 10, -4 }, { -19817, 10, -4 }, { 22286, 10, -4 }, { 13543, 10, -4 }, { 18276, 10, -4 }, { 2918, 10, -4 }, { -21469, 10, -4 }, { -16858, 10, -4 }, { -3196, 10, -4 }, { -4327, 10, -4 }, { 6487, 10, -4 }, { -5583, 10, -4 }, { 22316, 10, -4 }, { 10252, 10, -4 }, { 21691, 10, -4 }, { 17663, 10, -4 }, { 24364, 10, -4 }, { -6101, 10, -4 }, { -586, 10, -4 }, { -1457, 10, -3 }, { -25194, 10, -4 }, { -11294, 10, -4 }, { -24648, 10, -4 }, { 11845, 10, -4 }, { 17029, 10, -4 }, { -517, 10, -4 }, { 3815, 10, -4 }, { -8481, 10, -4 }, { 9079, 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 "035F8B7A00000010" }, { 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 { 1551793, 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 { 56005, 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 { "10050765 1 18124312977183074896", "10835480 77 18338514119867816173", "11421498 54 17059784299306636802", "11524674 6 18342458170443512243", "11578080 2 17486763350070686954", "11719270 70 18340764854239065330", "12236239 1 17060621074894960037", "12422481 6 18118131491828913306", "13140716 1 18268989972603169944", "13583140 156 18341048498427553021", "15775530 1 17393865281215670021", "16114785 44 17627499772852547350", "16728300 4 17608064509500018546", "19319366 153 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151, 10, -2 }, { 4, 10, -2 }, { 315, 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 { 1361767, 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 { 3529, 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 { 16, 147, 163, 123, 157, 35, 193, 104, 173, 68, 115, 151, 121, 45, 127, 189, 137, 182, 88, 190, 83, 14, 97, 148, 146, 71, 154, 156, 89, 168, 100, 98, 185, 73, 176, 134, 177, 145, 55, 102, 124, 128, 150, 114, 192, 31, 175, 135, 76, 152, 57, 149, 54, 80, 184, 47, 67, 75, 119, 153, 143, 23, 82, 178, 42, 166, 122, 188, 167, 126, 164, 20, 26, 96, 118, 87, 158, 103, 144, 27, 191, 58, 162, 86, 63, 101, 165, 30, 155, 120, 72, 187, 15, 105, 53, 93, 91, 85, 181, 171, 33, 139, 48, 110, 60, 111, 41, 95, 142, 138, 5, 107, 40, 90, 24, 37, 179, 183, 131, 66, 13, 161, 117, 106, 9, 70, 129, 19, 125, 136, 160, 141, 36, 132, 56, 49, 34, 74, 140, 65, 78, 22, 64, 69, 130, 81, 32, 180, 108, 25, 133, 79, 170, 99, 6, 112, 169, 10, 62, 29, 113, 159, 92, 11, 59, 174, 46, 52, 4, 109, 8, 44, 94, 7, 18, 186, 61, 28, 38, 50, 116, 51, 3, 77, 17, 12, 21, 172, 84, 2, 43, 39, 1 } } } } }, 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 { "38", "1 -0.36", "10 0.37", "11 0.37", "12 0.37", "13 0.41", "14 0.1", "16 0.31", "17 0.08", "18 -0.15", "19 0.48", "2 -0.36", "20 -0.15", "21 0.14", "22 -0.15", "23 0.27", "24 -0.15", "25 0.08", "26 -0.15", "27 0.08", "28 -0.15", "29 0.27", "3 -0.36", "30 0.27", "31 0.28", "32 0.28", "33 0.28", "4 -0.84", "42 0.15", "43 0.15", "46 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "6 -0.62", "7 -0.62", "8 -0.81", "9 0.37" } }, { 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 { 92, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 8 cation", "3 4 6 13 cation", "3 6 7 19 cation", "6 14 17 18 24 26 28 rings", "6 15 16 20 22 25 27 rings", "6 4 5 9 10 11 12 rings", "6 6 7 13 15 16 19 rings" } } }, count { heavy-atom 33, 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 4 } } }