PC-Compounds ::= { { id { id cid 60193913 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35 }, aid2 { 15, 56, 16, 18, 22, 32, 35, 9, 11, 16, 13, 14, 22, 18, 28, 54, 10, 13, 36, 12, 15, 37, 12, 14, 38, 18, 39, 40, 41, 21, 42, 43, 17, 19, 20, 44, 23, 45, 46, 24, 47, 48, 26, 49, 25, 24, 50, 51, 52, 53, 26, 27, 55, 29, 30, 32, 57, 58, 31, 59, 60, 33, 61, 34, 62, 63, 64, 65, 34, 66, 67, 68, 69, 70, 71, 72 }, order { single, single, double, double, 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, single, single, single, double, 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 } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 15, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 14, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 10, 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, 71, 72 }, conformers { { x { { 34974, 10, -4 }, { 29128, 10, -4 }, { -4863, 10, -4 }, { -18622, 10, -4 }, { -11523, 10, -4 }, { 22216, 10, -4 }, { -3565, 10, -4 }, { 4414, 10, -4 }, { 20556, 10, -4 }, { 19077, 10, -4 }, { 12796, 10, -4 }, { 15397, 10, -4 }, { 7443, 10, -4 }, { -1032, 10, -4 }, { 32144, 10, -4 }, { 29655, 10, -4 }, { 38867, 10, -4 }, { 3899, 10, -4 }, { 41073, 10, -4 }, { 52678, 10, -4 }, { -10717, 10, -4 }, { -16152, 10, -4 }, { 54462, 10, -4 }, { 62606, 10, -4 }, { -26913, 10, -4 }, { -23841, 10, -4 }, { -4015, 10, -3 }, { -5621, 10, -4 }, { -47495, 10, -4 }, { -45617, 10, -4 }, { -62488, 10, -4 }, { -16822, 10, -4 }, { -5925, 10, -3 }, { -65045, 10, -4 }, { -21667, 10, -4 }, { 2882, 10, -3 }, { 11438, 10, -4 }, { 1493, 10, -3 }, { 24168, 10, -4 }, { 9129, 10, -4 }, { 4005, 10, -4 }, { 31196, 10, -4 }, { 40515, 10, -4 }, { 34642, 10, -4 }, { 41909, 10, -4 }, { 33087, 10, -4 }, { 53294, 10, -4 }, { 55023, 10, -4 }, { -9041, 10, -4 }, { 53238, 10, -4 }, { 59113, 10, -4 }, { 6623, 10, -3 }, { 71277, 10, -4 }, { 12013, 10, -4 }, { -31214, 10, -4 }, { 43287, 10, -4 }, { -503, 10, -4 }, { -9629, 10, -4 }, { -43203, 10, -4 }, { -46256, 10, -4 }, { -40142, 10, -4 }, { -66751, 10, -4 }, { -67583, 10, -4 }, { -2434, 10, -3 }, { -21609, 10, -4 }, { -65952, 10, -4 }, { -58764, 10, -4 }, { -60483, 10, -4 }, { -75801, 10, -4 }, { -26359, 10, -4 }, { -29206, 10, -4 }, { -17044, 10, -4 } }, y { { 5698, 10, -4 }, { -8056, 10, -4 }, { 24345, 10, -4 }, { -22815, 10, -4 }, { 46269, 10, -4 }, { -2751, 10, -4 }, { -816, 10, -3 }, { 38538, 10, -4 }, { -5119, 10, -4 }, { 9145, 10, -4 }, { 7762, 10, -4 }, { 17891, 10, -4 }, { -12976, 10, -4 }, { 1455, 10, -4 }, { 13922, 10, -4 }, { -9854, 10, -4 }, { -20187, 10, -4 }, { 27114, 10, -4 }, { -31575, 10, -4 }, { -14099, 10, -4 }, { 5026, 10, -4 }, { -14231, 10, -4 }, { -28436, 10, -4 }, { -22751, 10, -4 }, { -9819, 10, -4 }, { -725, 10, -4 }, { -15461, 10, -4 }, { 48924, 10, -4 }, { -13168, 10, -4 }, { -22305, 10, -4 }, { -16169, 10, -4 }, { 46355, 10, -4 }, { -28564, 10, -4 }, { -29168, 10, -4 }, { 43947, 10, -4 }, { -10608, 10, -4 }, { 9151, 10, -4 }, { 11927, 10, -4 }, { 23911, 10, -4 }, { -23442, 10, -4 }, { -13093, 10, -4 }, { 24271, 10, -4 }, { 13283, 10, -4 }, { -24683, 10, -4 }, { -41064, 10, -4 }, { -32802, 10, -4 }, { -3711, 10, -4 }, { -14055, 10, -4 }, { 12477, 10, -4 }, { -20935, 10, -4 }, { -37308, 10, -4 }, { -30868, 10, -4 }, { -17045, 10, -4 }, { 39707, 10, -4 }, { 2827, 10, -4 }, { 8903, 10, -4 }, { 58307, 10, -4 }, { 49565, 10, -4 }, { -19559, 10, -4 }, { -2779, 10, -4 }, { -2366, 10, -3 }, { -16758, 10, -4 }, { -7915, 10, -4 }, { 54282, 10, -4 }, { 36711, 10, -4 }, { -22811, 10, -4 }, { -38721, 10, -4 }, { -37507, 10, -4 }, { -31198, 10, -4 }, { 34195, 10, -4 }, { 5187, 10, -3 }, { 4398, 10, -3 } }, z { { 36507, 10, -4 }, { -22465, 10, -4 }, { 17594, 10, -4 }, { 15997, 10, -4 }, { -20946, 10, -4 }, { -1103, 10, -4 }, { 6009, 10, -4 }, { 1644, 10, -4 }, { 13173, 10, -4 }, { 1901, 10, -3 }, { -4516, 10, -4 }, { 676, 10, -3 }, { 14622, 10, -4 }, { -3864, 10, -4 }, { 25346, 10, -4 }, { -10289, 10, -4 }, { -4558, 10, -4 }, { 9446, 10, -4 }, { -14529, 10, -4 }, { -1879, 10, -4 }, { -12425, 10, -4 }, { 7512, 10, -4 }, { -21049, 10, -4 }, { -9568, 10, -4 }, { -2059, 10, -4 }, { -11427, 10, -4 }, { -108, 10, -3 }, { 2161, 10, -4 }, { 11894, 10, -4 }, { -11275, 10, -4 }, { 10982, 10, -4 }, { -7754, 10, -4 }, { -10693, 10, -4 }, { 3444, 10, -4 }, { -30623, 10, -4 }, { 17716, 10, -4 }, { 26877, 10, -4 }, { -14421, 10, -4 }, { 3979, 10, -4 }, { 11756, 10, -4 }, { 25035, 10, -4 }, { 28792, 10, -4 }, { 1831, 10, -3 }, { 4454, 10, -4 }, { -9072, 10, -4 }, { -21912, 10, -4 }, { -5345, 10, -4 }, { 882, 10, -3 }, { -20128, 10, -4 }, { -28947, 10, -4 }, { -2544, 10, -3 }, { -3146, 10, -4 }, { -13016, 10, -4 }, { -4995, 10, -4 }, { -1857, 10, -3 }, { 40399, 10, -4 }, { -217, 10, -4 }, { 12329, 10, -4 }, { 197, 10, -2 }, { 15199, 10, -4 }, { -20575, 10, -4 }, { 21061, 10, -4 }, { 5846, 10, -4 }, { -689, 10, -3 }, { -5675, 10, -4 }, { -17191, 10, -4 }, { -14781, 10, -4 }, { 8932, 10, -4 }, { 2944, 10, -4 }, { -28996, 10, -4 }, { -30259, 10, -4 }, { -4053, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967C7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype 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10, -2 }, { 214, 10, -2 }, { 303, 10, -2 }, { 345, 10, -2 }, { -17, 10, -1 }, { 147, 10, -2 }, { 421, 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 { 1445772, 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 { 3716, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 3, 10, 9, 5, 8, 7, 11, 6, 2, 4 } } } } }, 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 { "33", "1 -0.68", "11 0.44", "12 0.06", "13 0.3", "14 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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 2 } } }