PC-Compounds ::= { { id { id cid 53383229 }, 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 }, element { o, o, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38 }, aid2 { 9, 20, 8, 6, 10, 11, 7, 8, 40, 11, 12, 8, 9, 39, 13, 14, 15, 16, 12, 19, 17, 21, 41, 42, 43, 44, 45, 46, 47, 48, 49, 18, 50, 23, 24, 20, 26, 22, 51, 27, 25, 52, 25, 53, 29, 54, 30, 55, 56, 31, 57, 32, 58, 29, 30, 33, 59, 60, 32, 61, 62, 34, 35, 36, 63, 37, 64, 38, 65, 38, 66, 67 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 8, bottom 9, below 39, parity any, 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 }, conformers { { x { { 21274, 10, -4 }, { 24684, 10, -4 }, { 10748, 10, -4 }, { 2099, 10, -4 }, { 3585, 10, -4 }, { 10507, 10, -4 }, { 2474, 10, -4 }, { 13468, 10, -4 }, { 19217, 10, -4 }, { 21776, 10, -4 }, { 137, 10, -4 }, { 17048, 10, -4 }, { 11491, 10, -4 }, { 8041, 10, -4 }, { -11724, 10, -4 }, { 25717, 10, -4 }, { -13202, 10, -4 }, { 32254, 10, -4 }, { 35079, 10, -4 }, { 29211, 10, -4 }, { 25979, 10, -4 }, { 4383, 10, -3 }, { -2213, 10, -3 }, { -17142, 10, -4 }, { 39382, 10, -4 }, { 40395, 10, -4 }, { 33734, 10, -4 }, { -38937, 10, -4 }, { -34997, 10, -4 }, { -3001, 10, -3 }, { 45103, 10, -4 }, { 41814, 10, -4 }, { -52282, 10, -4 }, { -62657, 10, -4 }, { -54776, 10, -4 }, { -75526, 10, -4 }, { -67644, 10, -4 }, { -78019, 10, -4 }, { 246, 10, -4 }, { -6782, 10, -4 }, { 11223, 10, -4 }, { 8197, 10, -4 }, { 21982, 10, -4 }, { 708, 10, -3 }, { 2566, 10, -4 }, { 18646, 10, -4 }, { -11849, 10, -4 }, { -16006, 10, -4 }, { -18394, 10, -4 }, { 25753, 10, -4 }, { 38666, 10, -4 }, { 22622, 10, -4 }, { 54297, 10, -4 }, { -19214, 10, -4 }, { -1029, 10, -3 }, { 46423, 10, -4 }, { 43031, 10, -4 }, { 31142, 10, -4 }, { -4183, 10, -3 }, { -32917, 10, -4 }, { 51408, 10, -4 }, { 45609, 10, -4 }, { -60886, 10, -4 }, { -46804, 10, -4 }, { -83604, 10, -4 }, { -69588, 10, -4 }, { -88038, 10, -4 } }, y { { 17202, 10, -4 }, { -16053, 10, -4 }, { -8139, 10, -4 }, { -21061, 10, -4 }, { -13845, 10, -4 }, { -2918, 10, -4 }, { -31983, 10, -4 }, { -13928, 10, -4 }, { 9412, 10, -4 }, { -12981, 10, -4 }, { -8859, 10, -4 }, { -16476, 10, -4 }, { -43105, 10, -4 }, { -26864, 10, -4 }, { -37373, 10, -4 }, { 14591, 10, -4 }, { -4576, 10, -4 }, { 26392, 10, -4 }, { -14554, 10, -4 }, { 27552, 10, -4 }, { -21876, 10, -4 }, { -19946, 10, -4 }, { -13628, 10, -4 }, { 8607, 10, -4 }, { -23548, 10, -4 }, { 36206, 10, -4 }, { 37899, 10, -4 }, { 3689, 10, -4 }, { -9495, 10, -4 }, { 12739, 10, -4 }, { 46737, 10, -4 }, { 47547, 10, -4 }, { 7974, 10, -4 }, { 6952, 10, -4 }, { 13127, 10, -4 }, { 11084, 10, -4 }, { 17257, 10, -4 }, { 16236, 10, -4 }, { 549, 10, -4 }, { -18693, 10, -4 }, { -51889, 10, -4 }, { -46304, 10, -4 }, { -40119, 10, -4 }, { -34535, 10, -4 }, { -18003, 10, -4 }, { -24226, 10, -4 }, { -45677, 10, -4 }, { -40979, 10, -4 }, { -29549, 10, -4 }, { 10485, 10, -4 }, { -11719, 10, -4 }, { -24705, 10, -4 }, { -21336, 10, -4 }, { -23943, 10, -4 }, { 15782, 10, -4 }, { -27709, 10, -4 }, { 3571, 10, -3 }, { 38456, 10, -4 }, { -1668, 10, -3 }, { 23054, 10, -4 }, { 5439, 10, -3 }, { 55832, 10, -4 }, { 2958, 10, -4 }, { 13992, 10, -4 }, { 10289, 10, -4 }, { 21269, 10, -4 }, { 19453, 10, -4 } }, z { { -2899, 10, -4 }, { 2077, 10, -3 }, { -8343, 10, -4 }, { 1962, 10, -3 }, { -28595, 10, -4 }, { 5978, 10, -4 }, { 29174, 10, -4 }, { 16202, 10, -4 }, { 804, 10, -3 }, { -14897, 10, -4 }, { -16934, 10, -4 }, { -27515, 10, -4 }, { 23715, 10, -4 }, { 42508, 10, -4 }, { 31267, 10, -4 }, { 19002, 10, -4 }, { -1336, 10, -3 }, { 14575, 10, -4 }, { -10989, 10, -4 }, { 1051, 10, -4 }, { -36922, 10, -4 }, { -20476, 10, -4 }, { -762, 10, -3 }, { -15648, 10, -4 }, { -33219, 10, -4 }, { 20494, 10, -4 }, { -7118, 10, -4 }, { -6458, 10, -4 }, { -417, 10, -3 }, { -12197, 10, -4 }, { 1253, 10, -3 }, { -1027, 10, -4 }, { -2875, 10, -4 }, { -12143, 10, -4 }, { 9845, 10, -4 }, { -8692, 10, -4 }, { 13296, 10, -4 }, { 4028, 10, -4 }, { 7665, 10, -4 }, { 15307, 10, -4 }, { 30269, 10, -4 }, { 13758, 10, -4 }, { 22863, 10, -4 }, { 50286, 10, -4 }, { 45934, 10, -4 }, { 42093, 10, -4 }, { 38412, 10, -4 }, { 21841, 10, -4 }, { 35074, 10, -4 }, { 29002, 10, -4 }, { -1173, 10, -4 }, { -46847, 10, -4 }, { -17883, 10, -4 }, { -579, 10, -3 }, { -20102, 10, -4 }, { -40379, 10, -4 }, { 31015, 10, -4 }, { -17624, 10, -4 }, { 297, 10, -4 }, { -14045, 10, -4 }, { 16983, 10, -4 }, { -6957, 10, -4 }, { -22102, 10, -4 }, { 1719, 10, -3 }, { -15907, 10, -4 }, { 232, 10, -2 }, { 6717, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "032E903D00000001" }, { 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 { 1041541, 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 { 56033, 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 { "10258939 38 17553766162586194638", "10305334 12 17972857409717426019", "10673678 19 17775007937720794916", "10721379 63 17489601051621186356", "10985338 15 17895773896505007294", "11093857 5 17750813206253857651", "11421498 54 17460610112187444445", "11443803 9 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