PC-Compounds ::= { { id { id cid 82338 }, 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 }, 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, c, c, 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, 3, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30 }, aid2 { 2, 5, 7, 6, 8, 4, 5, 9, 6, 10, 15, 16, 11, 31, 12, 32, 13, 33, 14, 34, 12, 35, 36, 14, 37, 38, 17, 18, 19, 20, 21, 23, 22, 24, 25, 39, 26, 40, 27, 41, 28, 42, 29, 43, 30, 44, 29, 45, 30, 46, 47, 48 }, order { single, double, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, triple, triple, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { 7059, 10, -4 }, { -7061, 10, -4 }, { 7062, 10, -4 }, { -7059, 10, -4 }, { 13937, 10, -4 }, { -13937, 10, -4 }, { 13927, 10, -4 }, { -13932, 10, -4 }, { 13932, 10, -4 }, { -13926, 10, -4 }, { 6952, 10, -4 }, { -696, 10, -3 }, { 6959, 10, -4 }, { -6952, 10, -4 }, { 28367, 10, -4 }, { -28368, 10, -4 }, { 40255, 10, -4 }, { -40255, 10, -4 }, { 54559, 10, -4 }, { -54558, 10, -4 }, { 61519, 10, -4 }, { -61517, 10, -4 }, { 61519, 10, -4 }, { -61522, 10, -4 }, { 75468, 10, -4 }, { -75465, 10, 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25104, 10, -4 }, { -25099, 10, -4 }, { -25104, 10, -4 }, { 45996, 10, -4 }, { 45993, 10, -4 }, { -45987, 10, -4 }, { -4599, 10, -3 }, { -17634, 10, -4 }, { -19558, 10, -4 }, { 17635, 10, -4 }, { 19555, 10, -4 }, { -17564, 10, -4 }, { -19481, 10, -4 }, { 1755, 10, -3 }, { 19463, 10, -4 }, { -11, 10, -4 }, { -13, 10, -4 } }, z { { 84, 10, -4 }, { 78, 10, -4 }, { -66, 10, -4 }, { -74, 10, -4 }, { 12, 10, -4 }, { -2, 10, -4 }, { 163, 10, -4 }, { 151, 10, -4 }, { -138, 10, -4 }, { -151, 10, -4 }, { 234, 10, -4 }, { 227, 10, -4 }, { -215, 10, -4 }, { -222, 10, -4 }, { 7, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { -4, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { 6956, 10, -4 }, { -511, 10, -3 }, { -6969, 10, -4 }, { 5101, 10, -4 }, { 6952, 10, -4 }, { -5112, 10, -4 }, { -6973, 10, -4 }, { 51, 10, -2 }, { -13, 10, -4 }, { -7, 10, -4 }, { 171, 10, -4 }, { 151, 10, -4 }, { -134, 10, -4 }, { -162, 10, -4 }, { 293, 10, -4 }, { 283, 10, -4 }, { -269, 10, -4 }, { -282, 10, -4 }, { 12429, 10, -4 }, { -9122, 10, -4 }, { -12438, 10, -4 }, { 9112, 10, -4 }, { 1237, 10, -3 }, { -9087, 10, -4 }, { -12395, 10, -4 }, { 9074, 10, -4 }, { -17, 10, -4 }, { -9, 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 "000141A200000001" }, { 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 { 872975, 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 { 25426, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10050765 1 18050286964154884627", "10076449 9 18333169470458126788", "102385 1 17762338011445537808", 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