PC-Compounds ::= { { id { id cid 74060 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28 }, aid2 { 3, 4, 7, 5, 6, 8, 9, 13, 10, 14, 11, 15, 12, 16, 8, 29, 30, 17, 31, 18, 32, 19, 33, 20, 34, 21, 35, 22, 36, 23, 37, 24, 38, 25, 39, 26, 40, 27, 41, 28, 42, 25, 43, 26, 44, 27, 45, 28, 46, 47, 48, 49, 50 }, order { single, single, double, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 18335, 10, -4 }, { -19284, 10, -4 }, { 298, 10, -2 }, { 20352, 10, -4 }, { -31668, 10, -4 }, { -18975, 10, -4 }, { 5995, 10, -4 }, { -6902, 10, -4 }, { 34924, 10, -4 }, { 21254, 10, -4 }, { -37503, 10, -4 }, { -18945, 10, -4 }, { 3492, 10, -3 }, { 2126, 10, -3 }, { -37711, 10, -4 }, { -18739, 10, -4 }, { 45677, 10, -4 }, { 23151, 10, -4 }, { -49381, 10, -4 }, { -18661, 10, -4 }, { 45673, 10, -4 }, { 23155, 10, -4 }, { -49589, 10, -4 }, { -18454, 10, -4 }, { 5105, 10, -3 }, { 24101, 10, -4 }, { -55422, 10, -4 }, { -18415, 10, -4 }, { 5702, 10, -4 }, { -6605, 10, -4 }, { 30812, 10, -4 }, { 20515, 10, -4 }, { -3292, 10, -3 }, { -19127, 10, -4 }, { 30808, 10, -4 }, { 20525, 10, -4 }, { -33291, 10, -4 }, { -18763, 10, -4 }, { 49863, 10, -4 }, { 23883, 10, -4 }, { -53923, 10, -4 }, { -18626, 10, -4 }, { 49857, 10, -4 }, { 23891, 10, -4 }, { -54295, 10, -4 }, { -18259, 10, -4 }, { 59421, 10, -4 }, { 25575, 10, -4 }, { -64669, 10, -4 }, { -18192, 10, -4 } }, y { { -3101, 10, -4 }, { 1607, 10, -4 }, { 6376, 10, -4 }, { -17823, 10, -4 }, { -6019, 10, -4 }, { 16648, 10, -4 }, { 2436, 10, -4 }, { -4243, 10, -4 }, { 10467, 10, -4 }, { -24278, 10, -4 }, { -9585, 10, -4 }, { 23031, 10, -4 }, { 10751, 10, -4 }, { -24563, 10, -4 }, { -9768, 10, -4 }, { 23214, 10, -4 }, { 19351, 10, -4 }, { -38096, 10, -4 }, { -16897, 10, -4 }, { 36976, 10, -4 }, { 19636, 10, -4 }, { -38381, 10, -4 }, { -1708, 10, -3 }, { 37159, 10, -4 }, { 23935, 10, -4 }, { -45147, 10, -4 }, { -20645, 10, -4 }, { 44039, 10, -4 }, { 13316, 10, -4 }, { -15128, 10, -4 }, { 6971, 10, -4 }, { -18893, 10, -4 }, { -6754, 10, -4 }, { 17609, 10, -4 }, { 7477, 10, -4 }, { -194, 10, -2 }, { -7081, 10, -4 }, { 17936, 10, -4 }, { 22702, 10, -4 }, { -43366, 10, -4 }, { -19676, 10, -4 }, { 42334, 10, -4 }, { 23209, 10, -4 }, { -43874, 10, -4 }, { -20002, 10, -4 }, { 4266, 10, -3 }, { 30854, 10, -4 }, { -55906, 10, -4 }, { -2634, 10, -3 }, { 54898, 10, -4 } }, z { { -65, 10, -4 }, { 55, 10, -4 }, { -173, 10, -4 }, { 108, 10, -4 }, { -108, 10, -4 }, { 17, 10, -3 }, { 62, 10, -4 }, { -79, 10, -4 }, { -12301, 10, -4 }, { 12266, 10, -4 }, { -12266, 10, -4 }, { 123, 10, -2 }, { 11857, 10, -4 }, { -11894, 10, -4 }, { 11893, 10, -4 }, { -11859, 10, -4 }, { -12404, 10, -4 }, { 12429, 10, -4 }, { -12425, 10, -4 }, { 12409, 10, -4 }, { 11753, 10, -4 }, { -11728, 10, -4 }, { 11733, 10, -4 }, { -11749, 10, -4 }, { -378, 10, -4 }, { 433, 10, -4 }, { -426, 10, -4 }, { 385, 10, -4 }, { 82, 10, -4 }, { -256, 10, -4 }, { -21728, 10, -4 }, { 21672, 10, -4 }, { -21712, 10, -4 }, { 21705, 10, -4 }, { 21364, 10, -4 }, { -21424, 10, -4 }, { 21457, 10, -4 }, { -21348, 10, -4 }, { -21849, 10, -4 }, { 21898, 10, -4 }, { -2189, 10, -3 }, { 21856, 10, -4 }, { 21118, 10, -4 }, { -21069, 10, -4 }, { 21076, 10, -4 }, { -21112, 10, -4 }, { -458, 10, -4 }, { 56, 10, -3 }, { -549, 10, -4 }, { 469, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001214C00000001" }, { 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 { 1078509, 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 { 203, 10, -1 } }, { urn { label 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28, 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 1 } } }