PC-Compounds ::= { { id { id cid 60193708 }, 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, 71, 72, 73, 74, 75, 76 }, 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, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 34, 34, 35, 36, 36, 36 }, aid2 { 33, 34, 21, 71, 32, 36, 9, 13, 15, 16, 17, 26, 14, 20, 29, 33, 35, 9, 10, 11, 12, 37, 38, 14, 19, 16, 39, 40, 17, 41, 42, 14, 21, 43, 18, 44, 45, 46, 47, 48, 49, 22, 23, 50, 20, 28, 30, 51, 52, 24, 53, 54, 25, 55, 56, 27, 57, 58, 27, 59, 60, 33, 61, 62, 63, 64, 31, 65, 66, 67, 68, 32, 69, 32, 70, 35, 72, 73, 74, 75, 76 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 14, bottom 21, below 43, parity clockwise, type tetrahedral } }, 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, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 34477, 10, -4 }, { -30722, 10, -4 }, { -59465, 10, -4 }, { 15, 10, -3 }, { 25072, 10, -4 }, { -33934, 10, -4 }, { 49838, 10, -4 }, { 1242, 10, -4 }, { 66, 10, -2 }, { -13931, 10, -4 }, { 717, 10, -3 }, { 5774, 10, -4 }, { -1433, 10, -3 }, { -2055, 10, -3 }, { 7436, 10, -4 }, { 22132, 10, -4 }, { 2085, 10, -3 }, { 1983, 10, -3 }, { -23895, 10, -4 }, { -36279, 10, -4 }, { -17695, 10, -4 }, { 27978, 10, -4 }, { 15893, 10, -4 }, { 40146, 10, -4 }, { 28084, 10, -4 }, { 3932, 10, -3 }, { 36203, 10, -4 }, { -23726, 10, -4 }, { -44338, 10, -4 }, { -48375, 10, -4 }, { -35743, 10, -4 }, { -47886, 10, -4 }, { 42003, 10, -4 }, { 42272, 10, -4 }, { 49977, 10, -4 }, { -71579, 10, -4 }, { 4913, 10, -4 }, { 17445, 10, -4 }, { 1921, 10, -4 }, { 5439, 10, -4 }, { 2887, 10, -4 }, { 671, 10, -4 }, { -18556, 10, -4 }, { 10291, 10, -4 }, { 1037, 10, -4 }, { 24994, 10, -4 }, { 28001, 10, -4 }, { 26382, 10, -4 }, { 22916, 10, -4 }, { 26421, 10, -4 }, { -1109, 10, -3 }, { -17276, 10, -4 }, { 31321, 10, -4 }, { 21667, 10, -4 }, { 8868, 10, -4 }, { 10774, 10, -4 }, { 45357, 10, -4 }, { 47204, 10, -4 }, { 34436, 10, -4 }, { 24849, 10, -4 }, { 453, 10, -2 }, { 43058, 10, -4 }, { 45207, 10, -4 }, { 30318, 10, -4 }, { -14397, 10, -4 }, { -51949, 10, -4 }, { -40317, 10, -4 }, { -48838, 10, -4 }, { -57559, 10, -4 }, { -35495, 10, -4 }, { -3281, 10, -3 }, { 40891, 10, -4 }, { 55946, 10, -4 }, { -79764, 10, -4 }, { -71849, 10, -4 }, { -73416, 10, -4 } }, y { { -48464, 10, -4 }, { 33482, 10, -4 }, { -30265, 10, -4 }, { 23822, 10, -4 }, { -18248, 10, -4 }, { 9274, 10, -4 }, { -39296, 10, -4 }, { -1598, 10, -4 }, { 11628, 10, -4 }, { -691, 10, -4 }, { -3136, 10, -4 }, { -13664, 10, -4 }, { 24419, 10, -4 }, { 11258, 10, -4 }, { 35841, 10, -4 }, { -6456, 10, -4 }, { -16255, 10, -4 }, { 37873, 10, -4 }, { -10307, 10, -4 }, { -3795, 10, -4 }, { 28067, 10, -4 }, { 49917, 10, -4 }, { 3958, 10, -3 }, { 5248, 10, -3 }, { 42159, 10, -4 }, { -21498, 10, -4 }, { 54083, 10, -4 }, { -23871, 10, -4 }, { 19325, 10, -4 }, { -102, 10, -2 }, { -30398, 10, -4 }, { -23654, 10, -4 }, { -35745, 10, -4 }, { -59782, 10, -4 }, { -5308, 10, -3 }, { -22803, 10, -4 }, { 11123, 10, -4 }, { 12095, 10, -4 }, { -11184, 10, -4 }, { 5944, 10, -4 }, { -12182, 10, -4 }, { -22818, 10, -4 }, { 32048, 10, -4 }, { 35459, 10, -4 }, { 4469, 10, -3 }, { -8427, 10, -4 }, { 221, 10, -3 }, { -8034, 10, -4 }, { -25238, 10, -4 }, { 29136, 10, -4 }, { 35786, 10, -4 }, { 19384, 10, -4 }, { 48228, 10, -4 }, { 58896, 10, -4 }, { 47947, 10, -4 }, { 30644, 10, -4 }, { 61494, 10, -4 }, { 44141, 10, -4 }, { 33216, 10, -4 }, { 43945, 10, -4 }, { -14636, 10, -4 }, { -20419, 10, -4 }, { 55227, 10, -4 }, { 63261, 10, -4 }, { -29364, 10, -4 }, { 17153, 10, -4 }, { 29171, 10, -4 }, { 19013, 10, -4 }, { -4529, 10, -4 }, { -40858, 10, -4 }, { 35628, 10, -4 }, { -70432, 10, -4 }, { -57818, 10, -4 }, { -29594, 10, -4 }, { -14583, 10, -4 }, { -19403, 10, -4 } }, z { { -8171, 10, -4 }, { 22759, 10, -4 }, { -10422, 10, -4 }, { 4766, 10, -4 }, { -2892, 10, -4 }, { 265, 10, -3 }, { 1049, 10, -3 }, { 3251, 10, -4 }, { 10075, 10, -4 }, { 2293, 10, -4 }, { -11017, 10, -4 }, { 11837, 10, -4 }, { 7992, 10, -4 }, { 4427, 10, -4 }, { 8697, 10, -4 }, { -11117, 10, -4 }, { 11023, 10, -4 }, { 4, 10, -4 }, { -1432, 10, -4 }, { -942, 10, -4 }, { 22537, 10, -4 }, { 4912, 10, -4 }, { -14731, 10, -4 }, { -3949, 10, -4 }, { -2356, 10, -3 }, { -3509, 10, -4 }, { -18598, 10, -4 }, { -5366, 10, -4 }, { 3293, 10, -4 }, { -3896, 10, -4 }, { -8362, 10, -4 }, { -759, 10, -3 }, { 55, 10, -3 }, { 2089, 10, -4 }, { 11359, 10, -4 }, { -9451, 10, -4 }, { 20927, 10, -4 }, { 8856, 10, -4 }, { -16347, 10, -4 }, { -16926, 10, -4 }, { 22324, 10, -4 }, { 8664, 10, -4 }, { 132, 10, -3 }, { 1929, 10, -3 }, { 7487, 10, -4 }, { -21526, 10, -4 }, { -7839, 10, -4 }, { 15731, 10, -4 }, { 16966, 10, -4 }, { 735, 10, -4 }, { 26558, 10, -4 }, { 29209, 10, -4 }, { 15219, 10, -4 }, { 5047, 10, -4 }, { -15788, 10, -4 }, { -18471, 10, -4 }, { -53, 10, -3 }, { -2958, 10, -4 }, { -23706, 10, -4 }, { -33876, 10, -4 }, { 2631, 10, -4 }, { -13787, 10, -4 }, { -24739, 10, -4 }, { -19809, 10, -4 }, { -6192, 10, -4 }, { -4251, 10, -4 }, { 887, 10, -4 }, { 13238, 10, -4 }, { -315, 10, -3 }, { -11322, 10, -4 }, { 32009, 10, -4 }, { 901, 10, -4 }, { 19035, 10, -4 }, { -12057, 10, -4 }, { -16686, 10, -4 }, { 798, 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 "03967BAC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version 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}, { 6, 10, -2 }, { 4, 10, -2 }, { 124, 10, -1 }, { -296, 10, -2 }, { -2065, 10, -2 }, { -101, 10, -2 }, { -36, 10, -2 }, { -159, 10, -2 }, { -547, 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 { 1523233, 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 { 4019, 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, 9, 8, 35, 36, 25, 18, 21, 12, 42, 3, 28, 39, 37, 41, 2, 34, 15, 31, 14, 16, 26, 24, 27, 40, 32, 6, 20, 33, 30, 13, 29, 4, 38, 11, 22, 23, 19, 5, 7, 17, 10 } } } } }, 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 { "33", "1 -0.08", "10 -0.18", "13 0.45", "14 -0.33", "15 0.27", "16 0.27", "17 0.27", "2 -0.68", "20 -0.15", "21 0.28", "26 0.45", "28 -0.15", "29 0.26", "3 -0.36", "30 -0.15", "31 -0.15", "32 0.08", "33 0.2", "34 -0.11", "35 0.08", "36 0.28", "4 -0.81", "5 -0.81", "6 0.05", "65 0.15", "69 0.15", "7 -0.57", "70 0.15", "71 0.4", "72 0.15", "73 0.15", "8 0.18", "9 0.27" } }, { 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 { 88, 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 { "13", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 6 cation", "1 7 acceptor", "5 1 7 33 34 35 rings", "5 6 10 14 19 20 rings", "6 18 22 23 24 25 27 rings", "6 19 20 28 30 31 32 rings", "6 4 8 9 10 13 14 rings", "6 5 8 11 12 16 17 rings" } } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }