PC-Compounds ::= { { id { id cid 69675090 }, 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 }, element { 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 27, 7, 8, 37, 8, 9, 13, 27, 47, 21, 33, 34, 28, 35, 36, 9, 12, 10, 17, 15, 16, 14, 18, 19, 13, 38, 20, 22, 23, 18, 39, 19, 40, 20, 41, 42, 43, 44, 24, 25, 24, 45, 25, 46, 48, 49, 27, 29, 30, 31, 32, 31, 50, 32, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -4472, 10, -3 }, { 2265, 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{ -6111, 10, -4 }, { 5241, 10, -4 }, { -638, 10, -3 }, { -11237, 10, -4 }, { 987, 10, -3 }, { 483, 10, -3 }, { -7132, 10, -4 }, { -304, 10, -4 }, { -65, 10, -4 }, { 10554, 10, -4 }, { -9649, 10, -4 }, { 1878, 10, -4 }, { 9992, 10, -4 }, { -9748, 10, -4 }, { 163, 10, -3 }, { 18441, 10, -4 }, { -1865, 10, -3 }, { 5, 10, -2 }, { 18034, 10, -4 }, { -18818, 10, -4 }, { 10584, 10, -4 }, { -10634, 10, -4 }, { 9865, 10, -4 }, { -11132, 10, -4 }, { -11464, 10, -4 }, { -20975, 10, -4 }, { -9927, 10, -4 }, { 10084, 10, -4 }, { 19686, 10, -4 }, { 8317, 10, -4 }, { 3789, 10, -4 }, { 15566, 10, -4 }, { -16, 10, -3 }, { -6512, 10, -4 }, { -17783, 10, -4 }, { -2102, 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 "0427285200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release 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32 rings", "6 7 9 12 13 17 20 rings" } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }