PC-Compounds ::= { { id { id cid 53300687 }, 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 }, element { p, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 37 }, aid2 { 2, 4, 6, 7, 4, 5, 39, 8, 38, 9, 10, 40, 11, 13, 12, 14, 15, 16, 23, 25, 24, 26, 17, 41, 18, 42, 19, 43, 20, 44, 27, 45, 28, 46, 21, 47, 22, 48, 21, 49, 22, 50, 34, 35, 30, 51, 31, 52, 32, 53, 33, 54, 29, 55, 29, 56, 57, 36, 58, 37, 59, 36, 60, 37, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 3, bottom 8, below 38, 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 }, conformers { { x { { 14027, 10, -4 }, { 12356, 10, -4 }, { -10311, 10, -4 }, { 2634, 10, -4 }, { -21572, 10, -4 }, { 10351, 10, -4 }, { 30547, 10, -4 }, { 5351, 10, -4 }, { -34692, 10, -4 }, { -22585, 10, -4 }, { 13429, 10, -4 }, { 33496, 10, -4 }, { 4396, 10, -4 }, { 40498, 10, -4 }, { 13438, 10, -4 }, { -24, 10, -3 }, { 10552, 10, -4 }, { 46398, 10, -4 }, { 1521, 10, -4 }, { 534, 10, -2 }, { 4597, 10, -4 }, { 5635, 10, -3 }, { -44803, 10, -4 }, { -16, 10, -1 }, { -36611, 10, -4 }, { -30097, 10, -4 }, { 15933, 10, -4 }, { 2253, 10, -4 }, { 10341, 10, -4 }, { -56831, 10, -4 }, { -16928, 10, -4 }, { -48639, 10, -4 }, { -31023, 10, -4 }, { 1516, 10, -4 }, { 70141, 10, -4 }, { -58749, 10, -4 }, { -24439, 10, -4 }, { 3933, 10, -4 }, { -10938, 10, -4 }, { -20279, 10, -4 }, { 18087, 10, -4 }, { 25847, 10, -4 }, { 2091, 10, -4 }, { 38334, 10, -4 }, { 17795, 10, -4 }, { -6414, 10, -4 }, { 12986, 10, -4 }, { 48565, 10, -4 }, { -3096, 10, -4 }, { 61063, 10, -4 }, { -43456, 10, -4 }, { -1027, 10, -3 }, { -29018, 10, -4 }, { -35186, 10, -4 }, { 22217, 10, -4 }, { -2062, 10, -4 }, { 12288, 10, -4 }, { -64706, 10, -4 }, { -11835, 10, -4 }, { -50152, 10, -4 }, { -36823, 10, -4 }, { -8549, 10, -4 }, { 2073, 10, -4 }, { 8687, 10, -4 }, { 71074, 10, -4 }, { 77624, 10, -4 }, { 72527, 10, -4 }, { -68119, 10, -4 }, { -25157, 10, -4 } }, y { { -3144, 10, -4 }, { 955, 10, -4 }, { 2952, 10, -4 }, { 7157, 10, -4 }, { 8229, 10, -4 }, { -20413, 10, -4 }, { -29, 10, -3 }, { 22054, 10, -4 }, { 7147, 10, -4 }, { 2136, 10, -4 }, { -2983, 10, -3 }, { -2668, 10, -4 }, { -24477, 10, -4 }, { 4321, 10, -4 }, { 28012, 10, -4 }, { 2981, 10, -3 }, { -43312, 10, -4 }, { -432, 10, -4 }, { -37959, 10, -4 }, { 6556, 10, -4 }, { -47377, 10, -4 }, { 418, 10, -3 }, { 16516, 10, -4 }, { 8124, 10, -4 }, { -322, 10, -3 }, { -9444, 10, -4 }, { 41728, 10, -4 }, { 43526, 10, -4 }, { 49484, 10, -4 }, { 15518, 10, -4 }, { 2532, 10, -4 }, { -4221, 10, -4 }, { -15037, 10, -4 }, { -61791, 10, -4 }, { 6576, 10, -4 }, { 5149, 10, -4 }, { -9048, 10, -4 }, { 373, 10, -3 }, { 5616, 10, -4 }, { 19043, 10, -4 }, { -26745, 10, -4 }, { -6222, 10, -4 }, { -17465, 10, -4 }, { 6211, 10, -4 }, { 22127, 10, -4 }, { 2555, 10, -3 }, { -50553, 10, -4 }, { -2293, 10, -4 }, { -41003, 10, -4 }, { 10168, 10, -4 }, { 24636, 10, -4 }, { 17253, 10, -4 }, { -10782, 10, -4 }, { -14568, 10, -4 }, { 46369, 10, -4 }, { 49563, 10, -4 }, { 60162, 10, -4 }, { 22809, 10, -4 }, { 7218, 10, -4 }, { -12316, 10, -4 }, { -24087, 10, -4 }, { -64095, 10, -4 }, { -64328, 10, -4 }, { -6823, 10, -3 }, { 16874, 10, -4 }, { 4892, 10, -4 }, { -241, 10, -4 }, { 4364, 10, -4 }, { -13406, 10, -4 } }, z { { 1116, 10, -3 }, { 2565, 10, -3 }, { 6397, 10, -4 }, { 973, 10, -4 }, { -1159, 10, -4 }, { 8435, 10, -4 }, { 5009, 10, -4 }, { 149, 10, -3 }, { 6469, 10, -4 }, { -15065, 10, -4 }, { 18254, 10, -4 }, { -8416, 10, -4 }, { -3506, 10, -4 }, { 13628, 10, -4 }, { -8188, 10, -4 }, { 11645, 10, -4 }, { 1613, 10, -3 }, { -13221, 10, -4 }, { -5629, 10, -4 }, { 8821, 10, -4 }, { 4189, 10, -4 }, { -4605, 10, -4 }, { 4331, 10, -4 }, { -25805, 10, -4 }, { 156, 10, -2 }, { -1707, 10, -3 }, { -7711, 10, -4 }, { 12121, 10, -4 }, { 2443, 10, -4 }, { 11323, 10, -4 }, { -38551, 10, -4 }, { 22592, 10, -4 }, { -29814, 10, -4 }, { 1925, 10, -4 }, { -9748, 10, -4 }, { 20454, 10, -4 }, { -40554, 10, -4 }, { -9309, 10, -4 }, { 1621, 10, -3 }, { -2526, 10, -4 }, { 27567, 10, -4 }, { -15247, 10, -4 }, { -11429, 10, -4 }, { 24098, 10, -4 }, { -16211, 10, -4 }, { 19488, 10, -4 }, { 23861, 10, -4 }, { -23707, 10, -4 }, { -14985, 10, -4 }, { 15628, 10, -4 }, { -2765, 10, -4 }, { -24503, 10, -4 }, { 17391, 10, -4 }, { -8979, 10, -4 }, { -15256, 10, -4 }, { 20052, 10, -4 }, { 2818, 10, -4 }, { 9654, 10, -4 }, { -46921, 10, -4 }, { 29673, 10, -4 }, { -3137, 10, -3 }, { 5557, 10, -4 }, { -8716, 10, -4 }, { 713, 10, -3 }, { -13336, 10, -4 }, { -1929, 10, -4 }, { -17983, 10, -4 }, { 2589, 10, -3 }, { -50476, 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 "032D4DCF00000001" }, { 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 { 99179, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40599, 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 { "10006869 2 17981607061675428649", "10010297 198 18052263894915447761", "10190108 129 18051720779010399000", "102385 1 17762064641557814448", "10369192 42 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