PC-Compounds ::= { { id { id cid 52109336 }, 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 { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 22, 30, 7, 8, 16, 12, 13, 17, 14, 15, 19, 16, 17, 17, 20, 9, 31, 32, 10, 33, 34, 11, 35, 36, 11, 37, 38, 39, 40, 14, 41, 42, 15, 43, 44, 45, 46, 47, 48, 18, 20, 21, 22, 23, 24, 25, 49, 27, 28, 50, 26, 51, 26, 52, 54, 29, 53, 29, 55, 56, 57, 58, 59 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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 { { 47748, 10, -4 }, { -37513, 10, -4 }, { 492, 10, -3 }, { 33481, 10, -4 }, { -16184, 10, -4 }, { -13496, 10, -4 }, { -42096, 10, -4 }, { -35851, 10, -4 }, { -54864, 10, -4 }, { -48587, 10, -4 }, { -53131, 10, -4 }, { 11002, 10, -4 }, { 13794, 10, -4 }, { 25164, 10, -4 }, { 26841, 10, -4 }, { -29489, 10, -4 }, { -8898, 10, -4 }, { -35504, 10, -4 }, { 47297, 10, -4 }, { -26831, 10, -4 }, { -49431, 10, -4 }, { 54272, 10, -4 }, { 54166, 10, -4 }, { -32483, 10, -4 }, { -54808, 10, -4 }, { -46321, 10, -4 }, { 68114, 10, -4 }, { 68009, 10, -4 }, { 74984, 10, -4 }, { 55697, 10, -4 }, { -34192, 10, -4 }, { -44125, 10, -4 }, { -33629, 10, -4 }, { -27368, 10, -4 }, { -63094, 10, -4 }, { -57668, 10, -4 }, { -46892, 10, -4 }, { -56573, 10, -4 }, { -6259, 10, -3 }, { -45743, 10, -4 }, { 11229, 10, -4 }, { 5224, 10, -4 }, { 159, 10, -2 }, { 9183, 10, -4 }, { 29218, 10, -4 }, { 24515, 10, -4 }, { 33234, 10, -4 }, { 24752, 10, -4 }, { -5629, 10, -3 }, { 49039, 10, -4 }, { -26058, 10, -4 }, { -65558, 10, -4 }, { 74203, 10, -4 }, { -50437, 10, -4 }, { 73356, 10, -4 }, { 85761, 10, -4 }, { 60564, 10, -4 }, { 6281, 10, -3 }, { 48891, 10, -4 } }, y { { -13023, 10, -4 }, { -13517, 10, -4 }, { 5841, 10, -4 }, { 2903, 10, -4 }, { -3935, 10, -4 }, { 19749, 10, -4 }, { -17, 10, -1 }, { -2467, 10, -3 }, { -25352, 10, -4 }, { -33086, 10, -4 }, { -37484, 10, -4 }, { -7254, 10, -4 }, { 17397, 10, -4 }, { -7829, 10, -4 }, { 15175, 10, -4 }, { -2123, 10, -4 }, { 7261, 10, -4 }, { 10229, 10, -4 }, { 1483, 10, -4 }, { 21203, 10, -4 }, { 11868, 10, -4 }, { -6472, 10, -4 }, { 8103, 10, -4 }, { 33733, 10, -4 }, { 24502, 10, -4 }, { 35445, 10, -4 }, { -7806, 10, -4 }, { 6769, 10, -4 }, { -1185, 10, -4 }, { -20923, 10, -4 }, { -22562, 10, -4 }, { -7969, 10, -4 }, { -2088, 10, -3 }, { -30877, 10, -4 }, { -19161, 10, -4 }, { -28605, 10, -4 }, { -41867, 10, -4 }, { -27218, 10, -4 }, { -42961, 10, -4 }, { -44334, 10, -4 }, { -9202, 10, -4 }, { -15297, 10, -4 }, { 19103, 10, -4 }, { 26511, 10, -4 }, { -17705, 10, -4 }, { -6861, 10, -4 }, { 23928, 10, -4 }, { 14521, 10, -4 }, { 3487, 10, -4 }, { 14244, 10, -4 }, { 42458, 10, -4 }, { 25809, 10, -4 }, { -13801, 10, -4 }, { 45342, 10, -4 }, { 11892, 10, -4 }, { -2223, 10, -4 }, { -29203, 10, -4 }, { -14782, 10, -4 }, { -25395, 10, -4 } }, z { { 15137, 10, -4 }, { -1774, 10, -4 }, { -1005, 10, -4 }, { -3003, 10, -4 }, { -1395, 10, -4 }, { 2149, 10, -4 }, { -15299, 10, -4 }, { 7619, 10, -4 }, { -1465, 10, -3 }, { 8271, 10, -4 }, { -5591, 10, -4 }, { -3351, 10, -4 }, { 303, 10, -4 }, { 2441, 10, -4 }, { -7398, 10, -4 }, { -418, 10, -4 }, { -35, 10, -4 }, { 1819, 10, -4 }, { -3969, 10, -4 }, { 3073, 10, -4 }, { 2802, 10, -4 }, { 5122, 10, -4 }, { -14145, 10, -4 }, { 5318, 10, -4 }, { 5049, 10, -4 }, { 6308, 10, -4 }, { 4037, 10, -4 }, { -15231, 10, -4 }, { -6139, 10, -4 }, { 23955, 10, -4 }, { -20491, 10, -4 }, { -21187, 10, -4 }, { 17669, 10, -4 }, { 4483, 10, -4 }, { -10863, 10, -4 }, { -2473, 10, -3 }, { 14601, 10, -4 }, { 12985, 10, -4 }, { -4849, 10, -4 }, { -9924, 10, -4 }, { -14145, 10, -4 }, { 1359, 10, -4 }, { 10932, 10, -4 }, { -3683, 10, -4 }, { -81, 10, -4 }, { 13349, 10, -4 }, { -5707, 10, -4 }, { -18149, 10, -4 }, { 191, 10, -3 }, { -21496, 10, -4 }, { 634, 10, -3 }, { 5827, 10, -4 }, { 10714, 10, -4 }, { 8066, 10, -4 }, { -23176, 10, -4 }, { -7, 10, -1 }, { 18689, 10, -4 }, { 29585, 10, -4 }, { 31276, 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 "031B201800000002" }, { 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 { 1303303, 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 { 40631, 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 { "10319926 262 18272922817456353592", "10411042 1 18125160683447128591", 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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 { 3164, 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 { 2, 25, 60, 61, 13, 81, 18, 68, 100, 37, 38, 5, 31, 21, 64, 77, 28, 107, 90, 54, 86, 102, 80, 27, 3, 19, 51, 76, 59, 65, 29, 74, 1, 69, 30, 46, 75, 10, 42, 35, 89, 109, 32, 52, 26, 15, 49, 40, 67, 53, 106, 6, 83, 39, 43, 12, 41, 8, 63, 36, 9, 66, 96, 70, 79, 82, 97, 85, 4, 14, 93, 55, 101, 94, 62, 56, 88, 57, 20, 71, 58, 103, 92, 105, 104, 16, 23, 73, 99, 78, 17, 91, 11, 44, 33, 24, 72, 84, 95, 98, 48, 7, 45, 47, 87, 50, 22, 108, 34 } } } } }, 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 { "34", "1 -0.36", "12 0.37", "13 0.37", "14 0.37", "15 0.37", "16 0.41", "17 0.72", "19 0.1", "2 -0.84", "20 0.31", "21 -0.15", "22 0.08", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.84", "30 0.28", "4 -0.84", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.62", "7 0.37", "8 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 { 64, 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 { "8", "1 1 acceptor", "1 4 cation", "4 3 5 6 17 cation", "6 18 20 21 24 25 26 rings", "6 19 22 23 27 28 29 rings", "6 2 7 8 9 10 11 rings", "6 3 4 12 13 14 15 rings", "6 5 6 16 17 18 20 rings" } } }, count { heavy-atom 30, 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 } } }