PC-Compounds ::= { { id { id cid 60190545 }, 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 { 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 22, 66, 20, 23, 32, 35, 12, 17, 23, 14, 15, 20, 16, 19, 48, 23, 33, 65, 10, 11, 12, 13, 14, 37, 38, 15, 39, 40, 41, 42, 16, 18, 43, 44, 45, 46, 17, 22, 47, 19, 26, 29, 21, 24, 25, 49, 50, 51, 27, 52, 53, 28, 54, 55, 31, 56, 30, 57, 58, 30, 59, 60, 32, 63, 61, 62, 32, 64, 34, 67, 68, 36, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, double, double, single, single, single, single, single, 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, 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, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 5, top 16, bottom 22, below 47, 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 { { 53408, 10, -4 }, { -46687, 10, -4 }, { 1311, 10, -3 }, { 13107, 10, -4 }, { 20863, 10, -4 }, { -26797, 10, -4 }, { 30279, 10, -4 }, { 32187, 10, -4 }, { 122, 10, -3 }, { -7572, 10, -4 }, { -796, 10, -3 }, { 9771, 10, -4 }, { 1083, 10, -3 }, { -18709, 10, -4 }, { -19289, 10, -4 }, { 2414, 10, -3 }, { 31101, 10, -4 }, { 8745, 10, -4 }, { 21137, 10, -4 }, { -40571, 10, -4 }, { -48147, 10, -4 }, { 41726, 10, -4 }, { 21455, 10, -4 }, { -62328, 10, -4 }, { -48274, 10, -4 }, { -2414, 10, -4 }, { -70713, 10, -4 }, { -56701, 10, -4 }, { 22941, 10, -4 }, { -70841, 10, -4 }, { -767, 10, -4 }, { 11751, 10, -4 }, { 3427, 10, -3 }, { 42879, 10, -4 }, { 26196, 10, -4 }, { 56653, 10, -4 }, { -12357, 10, -4 }, { -1376, 10, -4 }, { -2072, 10, -4 }, { -12491, 10, -4 }, { 1448, 10, -3 }, { 3514, 10, -4 }, { -24923, 10, -4 }, { -14655, 10, -4 }, { -15413, 10, -4 }, { -25364, 10, -4 }, { 35803, 10, -4 }, { 40035, 10, -4 }, { -4379, 10, -3 }, { 44384, 10, -4 }, { 38433, 10, -4 }, { -61995, 10, -4 }, { -67405, 10, -4 }, { -52263, 10, -4 }, { -38083, 10, -4 }, { -12352, 10, -4 }, { -80974, 10, -4 }, { -66693, 10, -4 }, { -51869, 10, -4 }, { -57158, 10, -4 }, { -76373, 10, -4 }, { -76163, 10, -4 }, { 32911, 10, -4 }, { -9431, 10, -4 }, { 39462, 10, -4 }, { 60052, 10, -4 }, { 39088, 10, -4 }, { 24573, 10, -4 }, { 37843, 10, -4 }, { 44042, 10, -4 }, { 33151, 10, -4 }, { 29887, 10, -4 }, { 25448, 10, -4 }, { 61941, 10, -4 }, { 55997, 10, -4 }, { 6268, 10, -3 } }, y { { -832, 10, -4 }, { -4087, 10, -4 }, { -3878, 10, -3 }, { 63814, 10, -4 }, { -17188, 10, -4 }, { -10143, 10, -4 }, { 18441, 10, -4 }, { -31958, 10, -4 }, { -1795, 10, -4 }, { 2298, 10, -4 }, { -5289, 10, -4 }, { -14251, 10, -4 }, { 9306, 10, -4 }, { -7754, 10, -4 }, { -1494, 10, -3 }, { 671, 10, -3 }, { -6523, 10, -4 }, { 23282, 10, -4 }, { 28706, 10, -4 }, { -7987, 10, -4 }, { -10627, 10, -4 }, { -7392, 10, -4 }, { -29938, 10, -4 }, { -15303, 10, -4 }, { 206, 10, -3 }, { 3194, 10, -3 }, { -1711, 10, -3 }, { 253, 10, -4 }, { 42248, 10, -4 }, { -4448, 10, -4 }, { 45505, 10, -4 }, { 50576, 10, -4 }, { -44472, 10, -4 }, { -54175, 10, -4 }, { 68397, 10, -4 }, { -48547, 10, -4 }, { 11962, 10, -4 }, { 3665, 10, -4 }, { -9468, 10, -4 }, { 3936, 10, -4 }, { -12442, 10, -4 }, { -23114, 10, -4 }, { -3973, 10, -4 }, { -17387, 10, -4 }, { -24876, 10, -4 }, { -16139, 10, -4 }, { -744, 10, -3 }, { 19401, 10, -4 }, { -18945, 10, -4 }, { -17825, 10, -4 }, { -2786, 10, -4 }, { -24748, 10, -4 }, { -8049, 10, -4 }, { 10467, 10, -4 }, { 4905, 10, -4 }, { 28271, 10, -4 }, { -19808, 10, -4 }, { -2544, 10, -3 }, { -7064, 10, -4 }, { 9709, 10, -4 }, { -63, 10, -2 }, { 3503, 10, -4 }, { 45547, 10, -4 }, { 52072, 10, -4 }, { -25023, 10, -4 }, { -1553, 10, -4 }, { -42092, 10, -4 }, { -49064, 10, -4 }, { -56773, 10, -4 }, { -63455, 10, -4 }, { 67175, 10, -4 }, { 63725, 10, -4 }, { 79142, 10, -4 }, { -45665, 10, -4 }, { -39783, 10, -4 }, { -56089, 10, -4 } }, z { { 7949, 10, -4 }, { 21831, 10, -4 }, { -573, 10, -4 }, { -737, 10, -3 }, { 3244, 10, -4 }, { 11458, 10, -4 }, { -1812, 10, -4 }, { -11367, 10, -4 }, { 8318, 10, -4 }, { 20459, 10, -4 }, { -3722, 10, -4 }, { 12559, 10, -4 }, { 43, 10, -2 }, { 23411, 10, -4 }, { -186, 10, -4 }, { 1543, 10, -4 }, { 1569, 10, -4 }, { 1772, 10, -4 }, { -1816, 10, -4 }, { 11851, 10, -4 }, { -798, 10, -4 }, { 12509, 10, -4 }, { -2753, 10, -4 }, { 251, 10, -3 }, { -9343, 10, -4 }, { 1954, 10, -4 }, { -10116, 10, -4 }, { -21941, 10, -4 }, { -4887, 10, -4 }, { -18636, 10, -4 }, { -1106, 10, -4 }, { -4427, 10, -4 }, { -18298, 10, -4 }, { -103, 10, -2 }, { -10696, 10, -4 }, { -7091, 10, -4 }, { 18622, 10, -4 }, { 29413, 10, -4 }, { -11985, 10, -4 }, { -7599, 10, -4 }, { 22319, 10, -4 }, { 13869, 10, -4 }, { 31594, 10, -4 }, { 26687, 10, -4 }, { 2298, 10, -4 }, { -9131, 10, -4 }, { -8266, 10, -4 }, { -4274, 10, -4 }, { -6373, 10, -4 }, { 14528, 10, -4 }, { 21889, 10, -4 }, { 8082, 10, -4 }, { 9003, 10, -4 }, { -351, 10, -3 }, { -12201, 10, -4 }, { 4324, 10, -4 }, { -7374, 10, -4 }, { -16013, 10, -4 }, { -28534, 10, -4 }, { -27459, 10, -4 }, { -27912, 10, -4 }, { -1327, 10, -3 }, { -7535, 10, -4 }, { -898, 10, -4 }, { -12427, 10, -4 }, { 15012, 10, -4 }, { -27843, 10, -4 }, { -20504, 10, -4 }, { -914, 10, -4 }, { -16014, 10, -4 }, { -2323, 10, -4 }, { -1989, 10, -3 }, { -12668, 10, -4 }, { -16232, 10, -4 }, { -567, 10, -4 }, { -193, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03966F5100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version 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