PC-Compounds ::= { { id { id cid 59594518 }, 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 }, element { s, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 5, 11, 8, 9, 10, 6, 7, 11, 11, 12, 12, 8, 19, 20, 9, 21, 22, 23, 24, 25, 26, 27, 28, 29, 13, 14, 15, 16, 30, 17, 31, 18, 32, 18, 33, 34 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -2876, 10, -4 }, { -47261, 10, -4 }, { -20402, 10, -4 }, { 3504, 10, -4 }, { 13562, 10, -4 }, { -23182, 10, -4 }, { -30579, 10, -4 }, { -37347, 10, -4 }, { -44511, 10, -4 }, { -60792, 10, -4 }, { -7028, 10, -4 }, { 14731, 10, -4 }, { 27749, 10, -4 }, { 38914, 10, -4 }, { 29198, 10, -4 }, { 51529, 10, -4 }, { 41812, 10, -4 }, { 52978, 10, -4 }, { -16113, 10, -4 }, { -21989, 10, -4 }, { -30213, 10, -4 }, { -29089, 10, -4 }, { -37914, 10, -4 }, { -39359, 10, -4 }, { -51886, 10, -4 }, { -45321, 10, -4 }, { -6297, 10, -3 }, { -62259, 10, -4 }, { -68209, 10, -4 }, { 3815, 10, -3 }, { 20697, 10, -4 }, { 60223, 10, -4 }, { 42947, 10, -4 }, { 628, 10, -2 } }, y { { 22942, 10, -4 }, { -6593, 10, -4 }, { 2388, 10, -4 }, { -1338, 10, -4 }, { 19825, 10, -4 }, { -11893, 10, -4 }, { 11602, 10, -4 }, { -15304, 10, -4 }, { 743, 10, -3 }, { -10299, 10, -4 }, { 6459, 10, -4 }, { 668, 10, -3 }, { 582, 10, -4 }, { 8377, 10, -4 }, { -13111, 10, -4 }, { 2479, 10, -4 }, { -1901, 10, -3 }, { -11215, 10, -4 }, { -18064, 10, -4 }, { -14399, 10, -4 }, { 11642, 10, -4 }, { 21909, 10, -4 }, { -1441, 10, -3 }, { -25786, 10, -4 }, { 1395, 10, -3 }, { 9055, 10, -4 }, { -20657, 10, -4 }, { -9299, 10, -4 }, { -4035, 10, -4 }, { 1906, 10, -3 }, { -19436, 10, -4 }, { 8541, 10, -4 }, { -2967, 10, -3 }, { -15809, 10, -4 } }, z { { -3381, 10, -4 }, { 3333, 10, -4 }, { -396, 10, -4 }, { 67, 10, -4 }, { -2991, 10, -4 }, { 1583, 10, -4 }, { 4749, 10, -4 }, { -31, 10, -2 }, { -25, 10, -4 }, { -797, 10, -4 }, { -1014, 10, -4 }, { -1116, 10, -4 }, { -287, 10, -4 }, { 2737, 10, -4 }, { -2509, 10, -4 }, { 3539, 10, -4 }, { -1708, 10, -4 }, { 1316, 10, -4 }, { -4099, 10, -4 }, { 12201, 10, -4 }, { 1572, 10, -3 }, { 1381, 10, -4 }, { -14034, 10, -4 }, { -575, 10, -4 }, { 4812, 10, -4 }, { -10859, 10, -4 }, { 2035, 10, -4 }, { -11613, 10, -4 }, { 4282, 10, -4 }, { 4607, 10, -4 }, { -4945, 10, -4 }, { 591, 10, -3 }, { -345, 10, -3 }, { 194, 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 "038D571600000001" }, { 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 { 422939, 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 { 30674, 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 { "10354089 29 12895072929134973458", "11806522 49 18408323285271562212", "12107183 9 17622734119689386266", "12236239 1 18273216408952303307", "12516196 113 18272087214309893385", "12555020 224 18336818780438438759", "12596602 18 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"8863177 126 17606135102478953763", "9709674 26 18190183579908730163", "9971528 1 18334573581187575532" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 35436, 10, -2 }, { 1298, 10, -2 }, { 203, 10, -2 }, { 66, 10, -2 }, { 371, 10, -2 }, { 36, 10, -2 }, { 0, 10, 0 }, { -6, 10, 0 }, { -91, 10, -2 }, { -17, 10, -2 }, { 21, 10, -2 }, { -1, 10, -2 }, { 3, 10, -2 }, { 1, 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 { 742532, 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 { 2027, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 9, 5, 6, 2, 3, 4, 7 } } } } }, 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 { "23", "1 0.18", "10 0.27", "11 0.46", "12 0.46", "13 0.05", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.81", "3 -0.82", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.37", "8 0.27", "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 { 32, 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 { "6", "1 2 cation", "3 3 4 11 cation", "3 4 5 12 cation", "5 1 4 5 11 12 rings", "6 13 14 15 16 17 18 rings", "6 2 3 6 7 8 9 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }