PC-Compounds ::= { { id { id cid 54663812 }, 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 }, element { o, o, o, o, o, 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, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 35, 35 }, aid2 { 16, 53, 18, 25, 26, 20, 34, 35, 10, 12, 15, 13, 14, 20, 18, 27, 28, 10, 11, 13, 36, 14, 37, 12, 16, 38, 18, 39, 40, 41, 19, 17, 42, 43, 44, 45, 21, 22, 46, 24, 47, 23, 25, 48, 49, 26, 50, 51, 24, 29, 52, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 30, 31, 32, 64, 33, 65, 34, 66, 34, 67, 68, 69, 70 }, order { single, single, double, single, single, double, single, single, single, 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, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 11, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 14, bottom 9, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 12, bottom 16, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 11, bottom 18, below 39, 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 }, conformers { { x { { -31228, 10, -4 }, { -25987, 10, -4 }, { -45245, 10, -4 }, { 31904, 10, -4 }, { 82188, 10, -4 }, { -21585, 10, -4 }, { 11165, 10, -4 }, { -4769, 10, -3 }, { -10465, 10, -4 }, { -10881, 10, -4 }, { -17922, 10, -4 }, { -28736, 10, -4 }, { 4278, 10, -4 }, { 289, 10, -3 }, { -30441, 10, -4 }, { -23546, 10, -4 }, { -38388, 10, -4 }, { -33919, 10, -4 }, { 7365, 10, -4 }, { 24453, 10, -4 }, { -47876, 10, -4 }, { -29062, 10, -4 }, { 29486, 10, -4 }, { 21025, 10, -4 }, { -54819, 10, -4 }, { -37057, 10, -4 }, { -56725, 10, -4 }, { -54062, 10, -4 }, { 4329, 10, -3 }, { 45614, 10, -4 }, { 5404, 10, -3 }, { 58684, 10, -4 }, { 67112, 10, -4 }, { 69434, 10, -4 }, { 92706, 10, -4 }, { -15718, 10, -4 }, { -12378, 10, -4 }, { -11306, 10, -4 }, { -36294, 10, -4 }, { 673, 10, -3 }, { 7836, 10, -4 }, { -24447, 10, -4 }, { -37146, 10, -4 }, { -15466, 10, -4 }, { -30009, 10, -4 }, { -44939, 10, -4 }, { 1059, 10, -4 }, { -42118, 10, -4 }, { -55339, 10, -4 }, { -22791, 10, -4 }, { -22305, 10, -4 }, { 24128, 10, -4 }, { -3473, 10, -3 }, { -60879, 10, -4 }, { -61522, 10, -4 }, { -43328, 10, -4 }, { -30243, 10, -4 }, { -67077, 10, -4 }, { -56008, 10, -4 }, { -54141, 10, -4 }, { -59194, 10, -4 }, { -46675, 10, -4 }, { -61269, 10, -4 }, { 37373, 10, -4 }, { 52406, 10, -4 }, { 60433, 10, -4 }, { 7499, 10, -3 }, { 102157, 10, -4 }, { 92491, 10, -4 }, { 92651, 10, -4 } }, y { { 3688, 10, -3 }, { 3112, 10, -4 }, { -4267, 10, -3 }, { 22562, 10, -4 }, { -11597, 10, -4 }, { 2172, 10, -4 }, { 14084, 10, -4 }, { 8781, 10, -4 }, { 23013, 10, -4 }, { 8042, 10, -4 }, { 23703, 10, -4 }, { 13131, 10, -4 }, { 2676, 10, -3 }, { 3352, 10, -4 }, { -6416, 10, -4 }, { 37546, 10, -4 }, { -15789, 10, -4 }, { 7888, 10, -4 }, { -9176, 10, -4 }, { 12977, 10, -4 }, { -24635, 10, -4 }, { -24562, 10, -4 }, { -1184, 10, -4 }, { -11369, 10, -4 }, { -34804, 10, -4 }, { -34738, 10, -4 }, { 14517, 10, -4 }, { 4053, 10, -4 }, { -3898, 10, -4 }, { -10943, 10, -4 }, { 566, 10, -4 }, { -13528, 10, -4 }, { -2019, 10, -4 }, { -9066, 10, -4 }, { -6747, 10, -4 }, { 29044, 10, -4 }, { 6964, 10, -4 }, { 20834, 10, -4 }, { 17276, 10, -4 }, { 33857, 10, -4 }, { 3084, 10, -3 }, { -12636, 10, -4 }, { -532, 10, -4 }, { 44792, 10, -4 }, { 41064, 10, -4 }, { -10344, 10, -4 }, { -17789, 10, -4 }, { -3001, 10, -3 }, { -18515, 10, -4 }, { -18748, 10, -4 }, { -30019, 10, -4 }, { -21733, 10, -4 }, { 45798, 10, -4 }, { -416, 10, -2 }, { -29895, 10, -4 }, { -29824, 10, -4 }, { -41494, 10, -4 }, { 13983, 10, -4 }, { 9032, 10, -4 }, { 25026, 10, -4 }, { 1244, 10, -3 }, { -53, 10, -4 }, { -3763, 10, -4 }, { -14459, 10, -4 }, { 6027, 10, -4 }, { -19012, 10, -4 }, { 1721, 10, -4 }, { -9643, 10, -4 }, { -11444, 10, -4 }, { 419, 10, -3 } }, z { { -15558, 10, -4 }, { -19812, 10, -4 }, { -1119, 10, -4 }, { 4016, 10, -4 }, { -12233, 10, -4 }, { 8038, 10, -4 }, { 9789, 10, -4 }, { -13721, 10, -4 }, { 12608, 10, -4 }, { 16238, 10, -4 }, { -725, 10, -4 }, { 1343, 10, -4 }, { 11913, 10, -4 }, { 12339, 10, -4 }, { 15822, 10, -4 }, { -3674, 10, -4 }, { 6773, 10, -4 }, { -11656, 10, -4 }, { 10968, 10, -4 }, { 5977, 10, -4 }, { 14939, 10, -4 }, { -1655, 10, -4 }, { 4402, 10, -4 }, { 6869, 10, -4 }, { 5962, 10, -4 }, { -9703, 10, -4 }, { -378, 10, -3 }, { -25945, 10, -4 }, { 39, 10, -4 }, { -11774, 10, -4 }, { 7725, 10, -4 }, { -15899, 10, -4 }, { 3601, 10, -4 }, { -821, 10, -3 }, { -3898, 10, -4 }, { 20126, 10, -4 }, { 27057, 10, -4 }, { -9028, 10, -4 }, { 8041, 10, -4 }, { 3952, 10, -4 }, { 21443, 10, -4 }, { 22612, 10, -4 }, { 22218, 10, -4 }, { -5096, 10, -4 }, { 4436, 10, -4 }, { 72, 10, -4 }, { 12823, 10, -4 }, { 22582, 10, -4 }, { 20129, 10, -4 }, { -8447, 10, -4 }, { 5063, 10, -4 }, { 5882, 10, -4 }, { -17212, 10, -4 }, { 12037, 10, -4 }, { -1193, 10, -4 }, { -17236, 10, -4 }, { -14971, 10, -4 }, { -7293, 10, -4 }, { 5644, 10, -4 }, { -2191, 10, -4 }, { -30735, 10, -4 }, { -32875, 10, -4 }, { -23374, 10, -4 }, { -17936, 10, -4 }, { 16986, 10, -4 }, { -25114, 10, -4 }, { 10051, 10, -4 }, { -8606, 10, -4 }, { 5994, 10, -4 }, { -3303, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03421A8400000002" }, { 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 { 1142413, 10, -4 } }, { urn { label "Feature", name "Self Overlap", 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atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }