PC-Compounds ::= { { id { id cid 60157080 }, 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, 77, 78, 79, 80 }, element { o, o, o, o, o, o, o, 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, 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, 4, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 16, 16, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 40 }, aid2 { 12, 16, 18, 25, 15, 18, 22, 28, 24, 31, 23, 13, 15, 21, 23, 27, 56, 11, 12, 13, 18, 14, 41, 42, 20, 43, 17, 15, 19, 44, 17, 22, 45, 46, 23, 47, 48, 49, 50, 51, 24, 52, 53, 54, 55, 26, 57, 58, 59, 30, 60, 29, 61, 62, 33, 63, 64, 32, 65, 66, 31, 67, 68, 34, 35, 69, 36, 37, 70, 71, 72, 73, 74, 75, 38, 76, 39, 77, 40, 78, 40, 79, 80 }, order { single, single, single, single, double, double, single, single, single, single, double, 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, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 13, bottom 12, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 20, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 15, bottom 19, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 1, top 22, bottom 17, below 45, 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, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 30612, 10, -4 }, { 2916, 10, -4 }, { -21546, 10, -4 }, { 8652, 10, -4 }, { 40397, 10, -4 }, { 17221, 10, -4 }, { -45536, 10, -4 }, { 867, 10, -4 }, { -41401, 10, -4 }, { 7042, 10, -4 }, { -6423, 10, -4 }, { 1813, 10, -3 }, { 10932, 10, -4 }, { -17336, 10, -4 }, { -12833, 10, -4 }, { 35104, 10, -4 }, { 24054, 10, -4 }, { 6377, 10, -4 }, { -2383, 10, -3 }, { 15957, 10, -4 }, { 4733, 10, -4 }, { 46052, 10, -4 }, { -38064, 10, -4 }, { 5242, 10, -4 }, { 192, 10, -3 }, { -414, 10, -3 }, { -54385, 10, -4 }, { 501, 10, -2 }, { -61456, 10, -4 }, { 2503, 10, -4 }, { 15469, 10, -4 }, { -75261, 10, -4 }, { 43495, 10, -4 }, { -84649, 10, -4 }, { -81552, 10, -4 }, { 42939, 10, -4 }, { 37911, 10, -4 }, { 368, 10, -2 }, { 31771, 10, -4 }, { 31216, 10, -4 }, { -10052, 10, -4 }, { -5067, 10, -4 }, { 19013, 10, -4 }, { -24957, 10, -4 }, { 39456, 10, -4 }, { 27709, 10, -4 }, { -244, 10, -2 }, { -17955, 10, -4 }, { 1902, 10, -3 }, { 5849, 10, -4 }, { 22669, 10, -4 }, { -2946, 10, -4 }, { 13813, 10, -4 }, { 539, 10, -2 }, { 5049, 10, -3 }, { -34436, 10, -4 }, { -799, 10, -4 }, { 11555, 10, -4 }, { -5883, 10, -4 }, { -1448, 10, -3 }, { -52728, 10, -4 }, { -60431, 10, -4 }, { 58211, 10, -4 }, { 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{ 2634, 10, -3 }, { 30868, 10, -4 }, { 38316, 10, -4 }, { 42843, 10, -4 }, { 46568, 10, -4 }, { -31702, 10, -4 }, { -40492, 10, -4 }, { -41407, 10, -4 }, { -31297, 10, -4 }, { -33383, 10, -4 }, { -18542, 10, -4 }, { -1314, 10, -3 }, { -2462, 10, -4 }, { -2629, 10, -3 }, { -3789, 10, -3 }, { -4276, 10, -3 }, { -16947, 10, -4 }, { -18326, 10, -4 }, { -1573, 10, -3 }, { -12437, 10, -4 }, { 10976, 10, -4 }, { -3085, 10, -4 }, { 51, 10, -2 }, { 6509, 10, -4 }, { 10083, 10, -4 }, { 1612, 10, -3 }, { 897, 10, -4 }, { 7355, 10, -4 }, { 10676, 10, -4 }, { 9586, 10, -4 }, { 24602, 10, -4 }, { 3358, 10, -3 }, { 26003, 10, -4 }, { 29355, 10, -4 }, { 14955, 10, -4 }, { 6699, 10, -4 }, { 3138, 10, -4 }, { 34279, 10, -4 }, { 38148, 10, -4 }, { 23378, 10, -4 }, { 19981, 10, -4 }, { 28069, 10, -4 }, { 41211, 10, -4 }, { 49262, 10, -4 }, { 55889, 10, -4 } }, z { { -12881, 10, -4 }, { -27477, 10, -4 }, { 22839, 10, -4 }, { -9143, 10, -4 }, { -2711, 10, -4 }, { 3507, 10, -3 }, { 1724, 10, -4 }, { 16615, 10, -4 }, { -2325, 10, -4 }, { -7244, 10, -4 }, { -7792, 10, -4 }, { -14022, 10, -4 }, { 7127, 10, -4 }, { 384, 10, -4 }, { 14271, 10, -4 }, { 648, 10, -4 }, { 10351, 10, -4 }, { -14448, 10, -4 }, { -6518, 10, -4 }, { -28873, 10, -4 }, { 30156, 10, -4 }, { 951, 10, -4 }, { -1891, 10, -4 }, { 31483, 10, -4 }, { -35499, 10, -4 }, { 29795, 10, -4 }, { 1525, 10, -4 }, { -2641, 10, -4 }, { -9898, 10, -4 }, { 32517, 10, -4 }, { 35678, 10, -4 }, { -634, 10, -3 }, { -6592, 10, -4 }, { -1853, 10, -4 }, { -18009, 10, -4 }, { -20023, 10, -4 }, { 3169, 10, -4 }, { -23694, 10, -4 }, { -501, 10, -4 }, { -13931, 10, -4 }, { -18041, 10, -4 }, { -3752, 10, -4 }, { -8902, 10, -4 }, { 1957, 10, -4 }, { 349, 10, -3 }, { 20374, 10, -4 }, { -17351, 10, -4 }, { -4774, 10, -4 }, { -35343, 10, -4 }, { -31312, 10, -4 }, { -31778, 10, -4 }, { 37194, 10, -4 }, { 33769, 10, -4 }, { -6256, 10, -4 }, { 10955, 10, -4 }, { -5206, 10, -4 }, { -4565, 10, -3 }, { -35824, 10, -4 }, { -31567, 10, -4 }, { 26953, 10, -4 }, { 9858, 10, -4 }, { 525, 10, -3 }, { -9635, 10, -4 }, { 7357, 10, -4 }, { -18399, 10, -4 }, { -13427, 10, -4 }, { 32207, 10, -4 }, { 3843, 10, -3 }, { 2005, 10, -4 }, { -261, 10, -4 }, { 7634, 10, -4 }, { -9349, 10, -4 }, { -15122, 10, -4 }, { -2122, 10, -3 }, { -26608, 10, -4 }, { -27721, 10, -4 }, { 13661, 10, -4 }, { -34152, 10, -4 }, { 7101, 10, -4 }, { -16788, 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 "0395EC980000002C" }, { 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 { 910062, 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 { 60925, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype 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