PC-Compounds ::= { { id { id cid 60194028 }, 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 { o, o, 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, 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, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 20, 25, 59, 27, 30, 34, 10, 14, 20, 16, 17, 27, 15, 23, 51, 27, 31, 60, 10, 11, 12, 13, 35, 36, 15, 19, 16, 37, 38, 17, 39, 40, 15, 25, 41, 42, 43, 44, 45, 20, 21, 22, 46, 23, 26, 24, 47, 48, 24, 49, 50, 28, 52, 53, 54, 55, 29, 56, 30, 57, 30, 58, 32, 33, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, order { double, 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, double, 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 } }, stereo { tetrahedral { center 14, above 5, top 25, bottom 15, below 41, parity counterclockwise, 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 }, conformers { { x { { -3534, 10, -4 }, { -37391, 10, -4 }, { 36683, 10, -4 }, { -51885, 10, -4 }, { -3042, 10, -4 }, { 27695, 10, -4 }, { -34062, 10, -4 }, { 40647, 10, -4 }, { 1787, 10, -4 }, { 4355, 10, -4 }, { -13065, 10, -4 }, { 6266, 10, -4 }, { 9993, 10, -4 }, { -17814, 10, -4 }, { -21445, 10, -4 }, { 21456, 10, -4 }, { 25041, 10, -4 }, { 182, 10, -2 }, { -21014, 10, -4 }, { 2993, 10, -4 }, { 24525, 10, -4 }, { 23649, 10, -4 }, { -34098, 10, -4 }, { 34411, 10, -4 }, { -23822, 10, -4 }, { -1846, 10, -3 }, { 35126, 10, -4 }, { -44674, 10, -4 }, { -28932, 10, -4 }, { -41856, 10, -4 }, { 48501, 10, -4 }, { 39478, 10, -4 }, { 59197, 10, -4 }, { -64909, 10, -4 }, { 967, 10, -4 }, { 15018, 10, -4 }, { 1646, 10, -4 }, { 2782, 10, -4 }, { 6586, 10, -4 }, { 8145, 10, -4 }, { -21615, 10, -4 }, { 23949, 10, -4 }, { 25567, 10, -4 }, { 2932, 10, -3 }, { 29972, 10, -4 }, { 2342, 10, -3 }, { 18029, 10, -4 }, { 29036, 10, -4 }, { 27658, 10, -4 }, { 16779, 10, -4 }, { -4214, 10, -3 }, { 43517, 10, -4 }, { 37167, 10, -4 }, { -23226, 10, -4 }, { -18719, 10, -4 }, { -8452, 10, -4 }, { -54477, 10, -4 }, { -26847, 10, -4 }, { -41013, 10, -4 }, { 38291, 10, -4 }, { 53545, 10, -4 }, { 45306, 10, -4 }, { 32025, 10, -4 }, { 34049, 10, -4 }, { 6541, 10, -3 }, { 65745, 10, -4 }, { 54727, 10, -4 }, { -71643, 10, -4 }, { -68642, 10, -4 }, { -65233, 10, -4 } }, y { { -44672, 10, -4 }, { -36484, 10, -4 }, { 29521, 10, -4 }, { 38696, 10, -4 }, { -26928, 10, -4 }, { 11078, 10, -4 }, { -6694, 10, -4 }, { 27074, 10, -4 }, { -2574, 10, -4 }, { -17791, 10, -4 }, { -685, 10, -4 }, { 5583, 10, -4 }, { 191, 10, -3 }, { -25854, 10, -4 }, { -1141, 10, -3 }, { 6039, 10, -4 }, { 2797, 10, -4 }, { -38899, 10, -4 }, { 11175, 10, -4 }, { -37197, 10, -4 }, { -51368, 10, -4 }, { -44119, 10, -4 }, { 7045, 10, -4 }, { -51604, 10, -4 }, { -33791, 10, -4 }, { 2506, 10, -3 }, { 22982, 10, -4 }, { 16009, 10, -4 }, { 34145, 10, -4 }, { 29662, 10, -4 }, { 39161, 10, -4 }, { 51081, 10, -4 }, { 37581, 10, -4 }, { 33472, 10, -4 }, { -20259, 10, -4 }, { -19821, 10, -4 }, { 1536, 10, -4 }, { 1593, 10, -3 }, { 11837, 10, -4 }, { -4841, 10, -4 }, { -29913, 10, -4 }, { 12375, 10, -4 }, { -3902, 10, -4 }, { -7088, 10, -4 }, { 6422, 10, -4 }, { -29837, 10, -4 }, { -60189, 10, -4 }, { -49825, 10, -4 }, { -3674, 10, -3 }, { -50746, 10, -4 }, { -12424, 10, -4 }, { -45751, 10, -4 }, { -61503, 10, -4 }, { -28366, 10, -4 }, { -4341, 10, -3 }, { 28874, 10, -4 }, { 11892, 10, -4 }, { 44807, 10, -4 }, { -41567, 10, -4 }, { 2245, 10, -3 }, { 40936, 10, -4 }, { 60323, 10, -4 }, { 52396, 10, -4 }, { 49738, 10, -4 }, { 46569, 10, -4 }, { 29097, 10, -4 }, { 3575, 10, -3 }, { 42027, 10, -4 }, { 27626, 10, -4 }, { 27853, 10, -4 } }, z { { -15546, 10, -4 }, { 8112, 10, -4 }, { 18119, 10, -4 }, { -4814, 10, -4 }, { -593, 10, -4 }, { 7327, 10, -4 }, { -2156, 10, -4 }, { -4326, 10, -4 }, { 5357, 10, -4 }, { 8406, 10, -4 }, { 255, 10, -3 }, { 1784, 10, -3 }, { -7093, 10, -4 }, { -511, 10, -4 }, { 97, 10, -4 }, { 19565, 10, -4 }, { -4489, 10, -4 }, { -682, 10, -3 }, { 1047, 10, -4 }, { -8097, 10, -4 }, { -13344, 10, -4 }, { 6639, 10, -4 }, { -1696, 10, -4 }, { -1499, 10, -4 }, { 11084, 10, -4 }, { 1545, 10, -4 }, { 775, 10, -3 }, { -366, 10, -3 }, { -409, 10, -4 }, { -293, 10, -3 }, { -5482, 10, -4 }, { -8394, 10, -4 }, { -16219, 10, -4 }, { -7358, 10, -4 }, { 18555, 10, -4 }, { 8197, 10, -4 }, { 26934, 10, -4 }, { 17086, 10, -4 }, { -10327, 10, -4 }, { -15544, 10, -4 }, { -9975, 10, -4 }, { 28136, 10, -4 }, { 21631, 10, -4 }, { -2527, 10, -4 }, { -13494, 10, -4 }, { -10246, 10, -4 }, { -13754, 10, -4 }, { -23182, 10, -4 }, { 13628, 10, -4 }, { 12035, 10, -4 }, { -4176, 10, -4 }, { -3225, 10, -4 }, { 2217, 10, -4 }, { 20585, 10, -4 }, { 12278, 10, -4 }, { 3328, 10, -4 }, { -5716, 10, -4 }, { 28, 10, -4 }, { 15568, 10, -4 }, { -12991, 10, -4 }, { 4093, 10, -4 }, { -9102, 10, -4 }, { -473, 10, -4 }, { -17817, 10, -4 }, { -16915, 10, -4 }, { -13948, 10, -4 }, { -26055, 10, -4 }, { -8534, 10, -4 }, { 1119, 10, -4 }, { -16755, 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 "03967CEC00000001" }, { 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 { 858299, 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 { 71223, 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 { "102385 1 18410857651074062827", "10290309 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value fval { 1403471, 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 { 362, 10, 0 } } } } }, 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, 20, 14, 13, 24, 25, 5, 3, 28, 6, 12, 16, 22, 17, 33, 19, 9, 18, 4, 29, 23, 31, 30, 21, 15, 11, 7, 2, 26, 27, 32, 8, 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 { "32", "1 -0.57", "10 0.3", "11 -0.18", "14 0.48", "15 -0.33", "16 0.3", "17 0.3", "18 0.05", "2 -0.68", "20 0.58", "23 -0.15", "25 0.28", "26 -0.15", "27 0.69", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.08", "31 0.3", "34 0.28", "4 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