PC-Compounds ::= { { id { id cid 68582201 }, 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 }, element { o, o, o, n, n, 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, 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, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 34 }, aid2 { 24, 28, 26, 33, 34, 11, 17, 45, 12, 18, 17, 22, 18, 47, 48, 18, 49, 50, 20, 22, 26, 27, 53, 12, 13, 35, 14, 36, 15, 37, 38, 16, 39, 40, 16, 41, 42, 43, 44, 19, 20, 21, 23, 24, 46, 26, 25, 51, 25, 52, 29, 30, 54, 55, 56, 31, 57, 32, 58, 33, 59, 33, 60, 61, 62, 63 }, order { single, single, double, single, single, single, single, single, single, double, double, 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, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 13, bottom 12, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 11, bottom 14, below 36, 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 }, conformers { { x { { 63525, 10, -4 }, { -16493, 10, -4 }, { -77593, 10, -4 }, { 20835, 10, -4 }, { 17324, 10, -4 }, { 4033, 10, -4 }, { 4569, 10, -4 }, { 2567, 10, -3 }, { 961, 10, -3 }, { -22013, 10, -4 }, { 11292, 10, -4 }, { 6071, 10, -4 }, { 1767, 10, -3 }, { -3296, 10, -4 }, { 8074, 10, -4 }, { 2928, 10, -4 }, { 17217, 10, -4 }, { 15629, 10, -4 }, { 27129, 10, -4 }, { 22699, 10, -4 }, { 40839, 10, -4 }, { 99, 10, -3 }, { 32329, 10, -4 }, { 50245, 10, -4 }, { 45981, 10, -4 }, { -13105, 10, -4 }, { -36155, 10, -4 }, { 72578, 10, -4 }, { -42944, 10, -4 }, { -43292, 10, -4 }, { -56869, 10, -4 }, { -57217, 10, -4 }, { -64005, 10, -4 }, { -84257, 10, -4 }, { 2766, 10, -4 }, { 405, 10, -4 }, { 26901, 10, -4 }, { 20595, 10, -4 }, { -12495, 10, -4 }, { -6292, 10, -4 }, { 13114, 10, -4 }, { -423, 10, -4 }, { -4507, 10, -4 }, { 1119, 10, -3 }, { 2988, 10, -3 }, { 44547, 10, -4 }, { -4005, 10, -4 }, { 4535, 10, -4 }, { 34466, 10, -4 }, { 24595, 10, -4 }, { 2924, 10, -3 }, { 52699, 10, -4 }, { -17891, 10, -4 }, { 82706, 10, -4 }, { 71929, 10, -4 }, { 71235, 10, -4 }, { -38133, 10, -4 }, { -38111, 10, -4 }, { -62116, 10, -4 }, { -62131, 10, -4 }, { -94998, 10, -4 }, { -81577, 10, -4 }, { -82599, 10, -4 } }, y { { 16103, 10, -4 }, { 31594, 10, -4 }, { 9528, 10, -4 }, { -10694, 10, -4 }, { -31861, 10, -4 }, { 4562, 10, -4 }, { -27048, 10, -4 }, { -35545, 10, -4 }, { 27175, 10, -4 }, { 966, 10, -3 }, { -21264, 10, -4 }, { -27215, 10, -4 }, { -3184, 10, -3 }, { -39045, 10, -4 }, { -43427, 10, -4 }, { -49556, 10, -4 }, { 2109, 10, -4 }, { -31379, 10, -4 }, { 11607, 10, -4 }, { 24384, 10, -4 }, { 8802, 10, -4 }, { 17112, 10, -4 }, { 34157, 10, -4 }, { 18756, 10, -4 }, { 31448, 10, -4 }, { 20186, 10, -4 }, { 9623, 10, -4 }, { 26809, 10, -4 }, { 2118, 10, -3 }, { -1966, 10, -4 }, { 21147, 10, -4 }, { -1999, 10, -4 }, { 9557, 10, -4 }, { -266, 10, -3 }, { -17169, 10, -4 }, { -19306, 10, -4 }, { -35697, 10, -4 }, { -27317, 10, -4 }, { -35304, 10, -4 }, { -43824, 10, -4 }, { -5112, 10, -3 }, { -39852, 10, -4 }, { -57277, 10, -4 }, { -54572, 10, -4 }, { -13986, 10, -4 }, { -944, 10, -4 }, { -24019, 10, -4 }, { -27101, 10, -4 }, { -3902, 10, -3 }, { -35273, 10, -4 }, { 4417, 10, -3 }, { 39708, 10, -4 }, { 797, 10, -4 }, { 22928, 10, -4 }, { 30123, 10, -4 }, { 35065, 10, -4 }, { 30523, 10, -4 }, { -11034, 10, -4 }, { 30174, 10, -4 }, { -11337, 10, -4 }, { -882, 10, -4 }, { -10695, 10, -4 }, { -5481, 10, -4 } }, z { { -3355, 10, -4 }, { 4443, 10, -4 }, { 1421, 10, -4 }, { -9305, 10, -4 }, { 9491, 10, -4 }, { -4307, 10, -4 }, { 29269, 10, -4 }, { 30722, 10, -4 }, { 1875, 10, -4 }, { -1806, 10, -4 }, { -11929, 10, -4 }, { 1216, 10, -4 }, { -2098, 10, -3 }, { -1376, 10, -4 }, { -23574, 10, -4 }, { -10581, 10, -4 }, { -5514, 10, -4 }, { 22301, 10, -4 }, { -321, 10, -3 }, { 577, 10, -4 }, { -4533, 10, -4 }, { -636, 10, -4 }, { 2967, 10, -4 }, { -208, 10, -3 }, { 1672, 10, -4 }, { 824, 10, -4 }, { -986, 10, -4 }, { -689, 10, -4 }, { 2877, 10, -4 }, { -4041, 10, -4 }, { 3687, 10, -4 }, { -3231, 10, -4 }, { 633, 10, -4 }, { -1841, 10, -4 }, { -17532, 10, -4 }, { 6241, 10, -4 }, { -16461, 10, -4 }, { -30537, 10, -4 }, { -6055, 10, -4 }, { 8022, 10, -4 }, { -29533, 10, -4 }, { -29522, 10, -4 }, { -12867, 10, -4 }, { -5395, 10, -4 }, { -6117, 10, -4 }, { -7568, 10, -4 }, { 24813, 10, -4 }, { 39415, 10, -4 }, { 27061, 10, -4 }, { 40803, 10, -4 }, { 5918, 10, -4 }, { 3748, 10, -4 }, { -4658, 10, -4 }, { -2188, 10, -4 }, { 973, 10, -3 }, { -776, 10, -3 }, { 5394, 10, -4 }, { -7062, 10, -4 }, { 6701, 10, -4 }, { -5741, 10, -4 }, { -677, 10, -4 }, { 5104, 10, -4 }, { -12293, 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 "04167B3900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software 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software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 64723, 10, -2 }, { 1547, 10, -2 }, { 659, 10, -2 }, { 167, 10, -2 }, { 2448, 10, -2 }, { 797, 10, -2 }, { 127, 10, -2 }, { -1679, 10, -2 }, { -55, 10, -2 }, { -617, 10, -2 }, { -12, 10, -2 }, { -145, 10, -2 }, { 335, 10, -2 }, { -92, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1396431, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3497, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 79, 36, 74, 58, 73, 55, 67, 18, 54, 24, 71, 22, 34, 4, 69, 8, 60, 78, 76, 29, 70, 47, 51, 77, 64, 27, 25, 2, 66, 21, 16, 44, 30, 35, 57, 11, 9, 33, 75, 68, 42, 6, 5, 37, 62, 38, 52, 45, 56, 14, 72, 50, 53, 65, 31, 28, 15, 23, 48, 43, 59, 40, 17, 49, 3, 63, 61, 13, 20, 32, 7, 39, 19, 46, 26, 41, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "42", "1 -0.36", "10 -0.55", "11 0.37", "12 0.25", "17 0.41", "18 0.55", "2 -0.57", "20 0.31", "21 -0.15", "22 0.71", "23 -0.15", "24 0.08", "25 -0.15", "26 0.54", "27 0.12", "28 0.28", "29 -0.15", "3 -0.36", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.08", "34 0.28", "4 -0.87", "45 0.4", "46 0.15", "47 0.4", "48 0.4", "49 0.4", "5 -0.7", "50 0.4", "51 0.15", "52 0.15", "53 0.37", "57 0.15", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "7 -0.85", "8 -0.85", "9 -0.62" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", 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