PC-Compounds ::= { { id { id cid 60186757 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 30, 30, 32, 32, 33, 33, 33, 34, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 24, 64, 29, 31, 33, 9, 34, 11, 14, 15, 20, 25, 27, 21, 22, 29, 29, 32, 65, 35, 11, 13, 16, 17, 38, 39, 15, 18, 19, 40, 20, 23, 20, 24, 41, 42, 43, 21, 44, 45, 22, 46, 47, 19, 48, 49, 50, 51, 52, 53, 54, 55, 25, 26, 56, 57, 28, 30, 58, 59, 60, 61, 31, 62, 31, 63, 34, 35, 66, 67, 68, 36, 37, 69, 70, 71, 72, 73, 74 }, order { single, single, double, 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, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 24, bottom 20, below 41, parity counterclockwise, 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 }, conformers { { x { { -56077, 10, -4 }, { 38814, 10, -4 }, { -2028, 10, -3 }, { 66272, 10, -4 }, { -26367, 10, -4 }, { -36665, 10, -4 }, { 2069, 10, -3 }, { 41491, 10, -4 }, { 71867, 10, -4 }, { -7561, 10, -4 }, { -15922, 10, -4 }, { -22655, 10, -4 }, { -17253, 10, -4 }, { -36962, 10, -4 }, { -31616, 10, -4 }, { 283, 10, -4 }, { 2437, 10, -4 }, { -28636, 10, -4 }, { -23203, 10, -4 }, { -30403, 10, -4 }, { 11852, 10, -4 }, { 14086, 10, -4 }, { -15392, 10, -4 }, { -46979, 10, -4 }, { -27747, 10, -4 }, { -4441, 10, -4 }, { -50295, 10, -4 }, { -29709, 10, -4 }, { 34171, 10, -4 }, { -6256, 10, -4 }, { -18726, 10, -4 }, { 52462, 10, -4 }, { -33303, 10, -4 }, { 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10, -4 }, { -2451, 10, -3 }, { -18597, 10, -4 }, { 74245, 10, -4 }, { 61573, 10, -4 }, { 59165, 10, -4 }, { 18531, 10, -4 }, { 30475, 10, -4 }, { 18998, 10, -4 }, { -19721, 10, -4 }, { -17214, 10, -4 }, { -26055, 10, -4 } }, z { { 7888, 10, -4 }, { 22928, 10, -4 }, { -5717, 10, -4 }, { -4806, 10, -4 }, { -897, 10, -4 }, { -3309, 10, -4 }, { 10783, 10, -4 }, { 249, 10, -4 }, { -12646, 10, -4 }, { 6799, 10, -4 }, { 9326, 10, -4 }, { -7421, 10, -4 }, { 3123, 10, -4 }, { -492, 10, -4 }, { -293, 10, -4 }, { 19824, 10, -4 }, { -4999, 10, -4 }, { -14074, 10, -4 }, { -22394, 10, -4 }, { -178, 10, -4 }, { 22438, 10, -4 }, { -1508, 10, -4 }, { 1415, 10, -4 }, { 11096, 10, -4 }, { -2438, 10, -4 }, { 2548, 10, -4 }, { -7937, 10, -4 }, { -4909, 10, -4 }, { 12111, 10, -4 }, { 94, 10, -4 }, { -3539, 10, -4 }, { -3319, 10, -4 }, { -9414, 10, -4 }, { 695, 10, -4 }, { -11603, 10, -4 }, { 9332, 10, -4 }, { -18753, 10, -4 }, { 9608, 10, -4 }, { 19296, 10, -4 }, { -2574, 10, -4 }, { -10007, 10, -4 }, { 10027, 10, -4 }, { -539, 10, -3 }, { 19261, 10, -4 }, { 28465, 10, -4 }, { -13858, 10, -4 }, { -7933, 10, -4 }, { -13813, 10, -4 }, { -13794, 10, -4 }, { -2768, 10, -3 }, { -27712, 10, -4 }, { 31388, 10, -4 }, { 24326, 10, -4 }, { 108, 10, -4 }, { -9969, 10, -4 }, { 12572, 10, -4 }, { 20627, 10, -4 }, { 5231, 10, -4 }, { -145, 10, -4 }, { -10011, 10, -4 }, { -17173, 10, -4 }, { -7765, 10, -4 }, { 1059, 10, -4 }, { 1529, 10, -3 }, { -5695, 10, -4 }, { -10764, 10, -4 }, { -1459, 10, -4 }, { -19015, 10, -4 }, { 19829, 10, -4 }, { 6779, 10, -4 }, { 8247, 10, -4 }, { -26176, 10, -4 }, { -23993, 10, -4 }, { -11758, 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 "0396608500000001" }, { 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 { 1088326, 10, 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