PC-Compounds ::= { { id { id cid 72675435 }, 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 }, element { 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, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 19, 64, 22, 29, 33, 9, 13, 15, 10, 11, 22, 14, 18, 26, 22, 30, 63, 9, 10, 11, 12, 37, 38, 39, 40, 41, 42, 14, 17, 14, 19, 43, 16, 44, 45, 20, 21, 46, 18, 25, 27, 47, 48, 23, 49, 50, 24, 51, 52, 24, 53, 54, 55, 56, 28, 57, 58, 59, 60, 29, 61, 29, 62, 31, 32, 34, 65, 35, 66, 67, 68, 69, 36, 70, 36, 71, 72 }, order { single, single, 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, double, 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, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 14, bottom 19, below 43, 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, 68, 69, 70, 71, 72 }, conformers { { x { { -45416, 10, -4 }, { 31758, 10, -4 }, { 4321, 10, -4 }, { -26526, 10, -4 }, { 17001, 10, -4 }, { -24409, 10, -4 }, { 39619, 10, -4 }, { -2338, 10, -4 }, { -125, 10, -2 }, { 11598, 10, -4 }, { 4184, 10, -4 }, { -8262, 10, -4 }, { -3176, 10, -3 }, { -21705, 10, -4 }, { -28556, 10, -4 }, { -43269, 10, -4 }, { -2409, 10, -4 }, { -1283, 10, -3 }, { -35851, 10, -4 }, { -49406, 10, -4 }, { -45849, 10, -4 }, { 29798, 10, -4 }, { -62176, 10, -4 }, { -59931, 10, -4 }, { 10504, 10, -4 }, { -37431, 10, -4 }, { -10885, 10, -4 }, { 12566, 10, -4 }, { 2024, 10, -4 }, { 5366, 10, -3 }, { 62029, 10, -4 }, { 59134, 10, -4 }, { -6879, 10, -4 }, { 75873, 10, -4 }, { 72975, 10, -4 }, { 81345, 10, -4 }, { -12247, 10, -4 }, { 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10, -4 }, { 20231, 10, -4 }, { 1511, 10, -3 } }, z { { 25393, 10, -4 }, { -16684, 10, -4 }, { -10979, 10, -4 }, { 8606, 10, -4 }, { -128, 10, -4 }, { 3554, 10, -4 }, { 4564, 10, -4 }, { 6058, 10, -4 }, { 13132, 10, -4 }, { 12766, 10, -4 }, { -6756, 10, -4 }, { 4142, 10, -4 }, { 10406, 10, -4 }, { 6173, 10, -4 }, { -5007, 10, -4 }, { -7788, 10, -4 }, { -17, 10, -4 }, { -237, 10, -4 }, { 25025, 10, -4 }, { 1407, 10, -4 }, { -21626, 10, -4 }, { -5014, 10, -4 }, { -5792, 10, -4 }, { -20603, 10, -4 }, { -3733, 10, -4 }, { 3435, 10, -4 }, { -3879, 10, -4 }, { -7396, 10, -4 }, { -7447, 10, -4 }, { 3042, 10, -4 }, { 13823, 10, -4 }, { -9237, 10, -4 }, { -10835, 10, -4 }, { 12325, 10, -4 }, { -10737, 10, -4 }, { 45, 10, -4 }, { 23932, 10, -4 }, { 12169, 10, -4 }, { 20324, 10, -4 }, { 16594, 10, -4 }, { -9075, 10, -4 }, { -15848, 10, -4 }, { 4402, 10, -4 }, { -6312, 10, -4 }, { -12496, 10, -4 }, { -7147, 10, -4 }, { 29078, 10, -4 }, { 3145, 10, -3 }, { 2474, 10, -4 }, { 11424, 10, -4 }, { -29565, 10, -4 }, { -23863, 10, -4 }, { -2063, 10, -4 }, { -4134, 10, -4 }, { -26852, 10, -4 }, { -2401, 10, -3 }, { -3802, 10, -4 }, { 12915, 10, -4 }, { -4891, 10, -4 }, { 1885, 10, -4 }, { -3712, 10, -4 }, { -10215, 10, -4 }, { 13826, 10, -4 }, { 34691, 10, -4 }, { 23446, 10, -4 }, { -18039, 10, -4 }, { -1393, 10, -3 }, { -18114, 10, -4 }, { -744, 10, -4 }, { 20719, 10, -4 }, { -20293, 10, -4 }, { -1122, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0454F06B00000001" }, { 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 { 1060171, 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 { 66152, 10, -3 } }, { urn { label 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