PC-Compounds ::= { { id { id cid 60190498 }, 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 }, element { f, o, o, o, o, n, 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, 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, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 24, 24, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 41 }, aid2 { 40, 22, 60, 23, 25, 28, 33, 13, 17, 23, 18, 19, 25, 16, 21, 53, 23, 29, 59, 25, 30, 61, 12, 13, 14, 15, 16, 20, 42, 43, 18, 44, 45, 19, 46, 47, 17, 22, 48, 49, 50, 51, 52, 21, 24, 26, 54, 55, 27, 56, 28, 57, 28, 58, 31, 32, 34, 35, 36, 62, 37, 63, 64, 65, 66, 38, 67, 39, 68, 40, 69, 40, 70, 41, 71, 41, 72, 73 }, order { single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 16, bottom 22, below 48, 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 }, conformers { { x { { 54753, 10, -4 }, { 48596, 10, -4 }, { 17566, 10, -4 }, { -49897, 10, -4 }, { 2234, 10, -4 }, { 21047, 10, -4 }, { -27955, 10, -4 }, { 25222, 10, -4 }, { 37507, 10, -4 }, { -45105, 10, -4 }, { -1516, 10, -4 }, { 6737, 10, -4 }, { 7916, 10, -4 }, { -13197, 10, -4 }, { -7193, 10, -4 }, { 20572, 10, -4 }, { 29487, 10, -4 }, { -23086, 10, -4 }, { -17364, 10, -4 }, { 2918, 10, -4 }, { 14695, 10, -4 }, { 37477, 10, -4 }, { 24879, 10, -4 }, { -9321, 10, -4 }, { -41728, 10, -4 }, { 14804, 10, -4 }, { -9369, 10, -4 }, { 2532, 10, -4 }, { 41915, 10, -4 }, { -57271, 10, -4 }, { 54979, 10, -4 }, { 3319, 10, -3 }, { 14767, 10, -4 }, { -59039, 10, -4 }, { -67481, 10, -4 }, { 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}, { -656, 10, -4 }, { 19239, 10, -4 }, { 8465, 10, -4 }, { 2383, 10, -4 }, { -11043, 10, -4 }, { 31283, 10, -4 }, { 38119, 10, -4 }, { 13109, 10, -4 }, { -16853, 10, -4 }, { 36877, 10, -4 }, { -4377, 10, -4 }, { 50276, 10, -4 }, { 49022, 10, -4 }, { 55635, 10, -4 }, { -2917, 10, -3 }, { -17495, 10, -4 }, { -2926, 10, -3 }, { -39563, 10, -4 }, { 73728, 10, -4 }, { -2354, 10, -3 }, { -17962, 10, -4 }, { -39744, 10, -4 }, { -50047, 10, -4 }, { -3005, 10, -3 }, { -24471, 10, -4 }, { -50138, 10, -4 }, { -30515, 10, -4 }, { 5042, 10, -4 }, { -974, 10, -3 }, { 20983, 10, -4 }, { 18293, 10, -4 }, { -5685, 10, -4 }, { 5833, 10, -4 }, { 5792, 10, -4 }, { 6856, 10, -4 }, { -5027, 10, -4 }, { -18527, 10, -4 }, { -16565, 10, -4 }, { 33015, 10, -4 }, { 1928, 10, -3 }, { 4537, 10, -4 }, { 31878, 10, -4 }, { 54854, 10, -4 }, { 53242, 10, -4 }, { -11217, 10, -4 }, { 23415, 10, -4 }, { -1122, 10, -3 }, { -2122, 10, -3 }, { -39915, 10, -4 }, { 83012, 10, -4 }, { 676, 10, -2 }, { 76539, 10, -4 }, { -23251, 10, -4 }, { -137, 10, -2 }, { -3982, 10, -3 }, { -58117, 10, -4 }, { -34759, 10, -4 }, { -24893, 10, -4 }, { -35596, 10, -4 } }, z { { -25266, 10, -4 }, { 18809, 10, -4 }, { 16079, 10, -4 }, { 16601, 10, -4 }, { -22452, 10, -4 }, { 14521, 10, -4 }, { 12408, 10, -4 }, { -9, 10, -3 }, { 6982, 10, -4 }, { -25, 10, -2 }, { 11455, 10, -4 }, { 5611, 10, -4 }, { 20671, 10, -4 }, { 20281, 10, -4 }, { -13, 10, -3 }, { 5871, 10, -4 }, { 11171, 10, -4 }, { 24333, 10, -4 }, { 4582, 10, -4 }, { -1546, 10, -4 }, { -4768, 10, -4 }, { 23335, 10, -4 }, { 12687, 10, -4 }, { -584, 10, -3 }, { 9362, 10, -4 }, { -11714, 10, -4 }, { -12808, 10, -4 }, { -1565, 10, -3 }, { -1255, 10, -4 }, { -55, 10, -2 }, { -6147, 10, -4 }, { -4478, 10, -4 }, { -25056, 10, -4 }, { -17946, 10, -4 }, { 3992, 10, -4 }, { -14261, 10, -4 }, { -12591, 10, -4 }, { -20901, 10, -4 }, { 1038, 10, -4 }, { -17483, 10, -4 }, { -11409, 10, -4 }, { 29926, 10, -4 }, { 23813, 10, -4 }, { 14898, 10, -4 }, { 29267, 10, -4 }, { -5524, 10, -4 }, { -7468, 10, -4 }, { 3034, 10, -4 }, { 29934, 10, -4 }, { 30905, 10, -4 }, { 11048, 10, -4 }, { -3996, 10, -4 }, { -1229, 10, -4 }, { 30134, 10, -4 }, { 28954, 10, -4 }, { -3942, 10, -4 }, { -13743, 10, -4 }, { -16033, 10, -4 }, { 8508, 10, -4 }, { 26681, 10, -4 }, { -991, 10, -3 }, { -3712, 10, -4 }, { -1205, 10, -4 }, { -30465, 10, -4 }, { -3159, 10, -3 }, { -15784, 10, -4 }, { -25432, 10, -4 }, { 1391, 10, -3 }, { -1807, 10, -3 }, { -15153, 10, -4 }, { -30591, 10, -4 }, { 8446, 10, -4 }, { -13704, 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 "03966F2200000001" }, { 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 { 127068, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software 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rings", "6 30 34 35 38 39 41 rings", "6 6 11 12 13 16 17 rings", "6 7 11 14 15 18 19 rings" } } }, count { heavy-atom 41, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }