PC-Compounds ::= { { id { id cid 69926729 }, 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 }, element { s, 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, 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, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29 }, aid2 { 21, 22, 15, 28, 9, 12, 13, 8, 15, 44, 25, 28, 53, 8, 10, 11, 30, 9, 31, 14, 32, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 41, 42, 43, 16, 17, 18, 19, 45, 20, 46, 21, 47, 21, 48, 23, 24, 26, 49, 27, 50, 26, 27, 51, 52, 29, 54, 55, 56 }, order { single, single, 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, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 14, bottom 8, below 32, 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 }, conformers { { x { { 29849, 10, -4 }, { -35477, 10, -4 }, { 69647, 10, -4 }, { 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-4 }, { 78931, 10, -4 } }, y { { -31421, 10, -4 }, { -23938, 10, -4 }, { 24879, 10, -4 }, { 25723, 10, -4 }, { -2259, 10, -4 }, { 18899, 10, -4 }, { 1381, 10, -4 }, { 3111, 10, -4 }, { 18155, 10, -4 }, { 4931, 10, -4 }, { 11606, 10, -4 }, { 18952, 10, -4 }, { 25858, 10, -4 }, { 20253, 10, -4 }, { -15528, 10, -4 }, { -19428, 10, -4 }, { -30057, 10, -4 }, { -12461, 10, -4 }, { -33715, 10, -4 }, { -16118, 10, -4 }, { -26746, 10, -4 }, { -16349, 10, -4 }, { -9815, 10, -4 }, { -11137, 10, -4 }, { 7149, 10, -4 }, { 1934, 10, -4 }, { 612, 10, -4 }, { 26787, 10, -4 }, { 38744, 10, -4 }, { -8816, 10, -4 }, { -2596, 10, -4 }, { 22479, 10, -4 }, { -2423, 10, -4 }, { 4685, 10, -4 }, { 10207, 10, -4 }, { 10108, 10, -4 }, { 18329, 10, -4 }, { 25062, 10, -4 }, { 30934, 10, -4 }, { 31839, 10, -4 }, { 15917, 10, -4 }, { 30926, 10, -4 }, { 1557, 10, -3 }, { 4166, 10, -4 }, { -35578, 10, -4 }, { -4365, 10, -4 }, { -42014, 10, -4 }, { -10632, 10, -4 }, { -13741, 10, -4 }, { -16093, 10, -4 }, { 642, 10, -3 }, { 4555, 10, -4 }, { 22053, 10, -4 }, { 35427, 10, -4 }, { 45135, 10, -4 }, { 445, 10, -2 } }, z { { -6564, 10, -4 }, { 8391, 10, -4 }, { -12551, 10, -4 }, { 691, 10, -4 }, { 1618, 10, -4 }, { 7493, 10, -4 }, { -8456, 10, -4 }, { 3904, 10, -4 }, { 7617, 10, -4 }, { -3956, 10, -4 }, { -19231, 10, -4 }, { 2363, 10, -4 }, { -13792, 10, -4 }, { 22785, 10, -4 }, { 4097, 10, -4 }, { 1482, 10, -4 }, { 8481, 10, -4 }, { -7974, 10, -4 }, { 6028, 10, -4 }, { -10427, 10, -4 }, { -3427, 10, -4 }, { -2358, 10, -4 }, { -11979, 10, -4 }, { 10545, 10, -4 }, { 421, 10, -3 }, { -8693, 10, -4 }, { 13829, 10, -4 }, { -747, 10, -4 }, { 662, 10, -3 }, { -12432, 10, -4 }, { 1218, 10, -3 }, { 4414, 10, -4 }, { 3307, 10, -4 }, { -12543, 10, -4 }, { -28238, 10, -4 }, { -22147, 10, -4 }, { 1297, 10, -3 }, { -2198, 10, -4 }, { -19322, 10, -4 }, { -15578, 10, -4 }, { 2734, 10, -3 }, { 25244, 10, -4 }, { 27516, 10, -4 }, { -1789, 10, -4 }, { 1592, 10, -3 }, { -13906, 10, -4 }, { 11592, 10, -4 }, { -17939, 10, -4 }, { -22084, 10, -4 }, { 18224, 10, -4 }, { -16665, 10, -4 }, { 23927, 10, -4 }, { 17099, 10, -4 }, { 15287, 10, -4 }, { 9944, 10, -4 }, { -2, 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 "042AFF4900000001" }, { 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 { 81794, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40596, 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 { "10280341 67 18055624265393457432", "10533779 1 18338504348754290892", "10554248 39 17418105286972163022", "12422481 6 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} }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1215888, 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 { 323, 10, 0 } } } } }, 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, 14, 19, 3, 7, 20, 4, 5, 9, 12, 8, 6, 17, 2, 16, 15, 18, 13, 10, 11 } } } } }, 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 { "35", "1 -0.2", "12 0.27", "13 0.27", "15 0.54", "16 0.09", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.1", "22 0.1", "23 -0.15", "24 -0.15", "25 0.12", "26 -0.15", "27 -0.15", "28 0.57", "29 0.06", "3 -0.57", "4 -0.81", "44 0.37", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "6 -0.55", "8 0.3", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 donor", "6 16 17 18 19 20 21 rings", "6 22 23 24 25 26 27 rings", "8 4 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } } }