PC-Compounds ::= { { id { id cid 69752287 }, 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 }, element { f, o, o, 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30 }, aid2 { 21, 14, 17, 8, 14, 39, 9, 40, 41, 17, 29, 45, 19, 23, 10, 17, 31, 11, 12, 32, 13, 33, 34, 14, 35, 36, 16, 37, 38, 15, 18, 19, 20, 21, 22, 23, 42, 24, 25, 43, 26, 27, 44, 46, 28, 47, 28, 48, 30, 49, 30, 50, 51, 53, 54, 55, 52 }, order { single, double, double, 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, double, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 17, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 11, bottom 12, below 32, parity any, 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 }, conformers { { x { { -32744, 10, -4 }, { -13694, 10, -4 }, { -3961, 10, -4 }, { -11427, 10, -4 }, { -53499, 10, -4 }, { 9038, 10, -4 }, { 51428, 10, -4 }, { 1405, 10, -4 }, { -41551, 10, -4 }, { 13058, 10, -4 }, { -31037, 10, -4 }, { -46021, 10, -4 }, { 26533, 10, -4 }, { -1795, 10, -3 }, { 32366, 10, -4 }, { -36949, 10, -4 }, { 1571, 10, -4 }, { 33135, 10, -4 }, { 44997, 10, -4 }, { 25939, 10, -4 }, { -30727, 10, -4 }, { -3479, 10, -3 }, { 45453, 10, -4 }, { 50787, 10, -4 }, { 31959, 10, -4 }, { -22346, 10, -4 }, { -26408, 10, -4 }, { 44399, 10, -4 }, { 11223, 10, -4 }, { -20186, 10, -4 }, { 2024, 10, -4 }, { -37712, 10, -4 }, { 12485, 10, -4 }, { 1206, 10, -3 }, { -28721, 10, -4 }, { -34896, 10, -4 }, { -474, 10, -2 }, { -55915, 10, -4 }, { -15547, 10, -4 }, { -60235, 10, -4 }, { -50978, 10, -4 }, { 28916, 10, -4 }, { 1626, 10, -3 }, { -39632, 10, -4 }, { 13237, 10, -4 }, { 51074, 10, -4 }, { 60527, 10, -4 }, { 26974, 10, -4 }, { -17492, 10, -4 }, { -24722, 10, -4 }, { 49172, 10, -4 }, { -13644, 10, -4 }, { 7715, 10, -4 }, { 21959, 10, -4 }, { 5911, 10, -4 } }, y { { -25333, 10, -4 }, { -19137, 10, -4 }, { 28388, 10, -4 }, { 3894, 10, -4 }, { 3036, 10, -4 }, { 17597, 10, -4 }, { 7966, 10, -4 }, { 4967, 10, -4 }, { 1683, 10, -4 }, { 4279, 10, -4 }, { -6612, 10, -4 }, { -4877, 10, -4 }, { 5213, 10, -4 }, { -8194, 10, -4 }, { -5699, 10, -4 }, { -2128, 10, -4 }, { 1827, 10, -3 }, { 17405, 10, -4 }, { -3854, 10, -4 }, { -18177, 10, -4 }, { -12686, 10, -4 }, { 11, 10, -1 }, { 18247, 10, -4 }, { -14697, 10, -4 }, { -2885, 10, -3 }, { -10118, 10, -4 }, { 13569, 10, -4 }, { -27104, 10, -4 }, { 28939, 10, -4 }, { 3011, 10, -4 }, { -3156, 10, -4 }, { 11786, 10, -4 }, { -4812, 10, -4 }, { 12442, 10, -4 }, { -1926, 10, -4 }, { -16652, 10, -4 }, { -15669, 10, -4 }, { -1085, 10, -4 }, { 12361, 10, -4 }, { 9187, 10, -4 }, { 757, 10, -3 }, { 26065, 10, -4 }, { -20019, 10, -4 }, { 19335, 10, -4 }, { 8773, 10, -4 }, { 27528, 10, -4 }, { -13589, 10, -4 }, { -38482, 10, -4 }, { -1834, 10, -3 }, { 2379, 10, -3 }, { -35378, 10, -4 }, { 5015, 10, -4 }, { 26293, 10, -4 }, { 3094, 10, -3 }, { 37788, 10, -4 } }, z { { -113, 10, -2 }, { 12768, 10, -4 }, { 4811, 10, -4 }, { 1455, 10, -3 }, { 24835, 10, -4 }, { -11126, 10, -4 }, { -917, 10, -4 }, { 7997, 10, -4 }, { 16389, 10, -4 }, { 17936, 10, -4 }, { 23984, 10, -4 }, { 3145, 10, -4 }, { 11204, 10, -4 }, { 16396, 10, -4 }, { 4622, 10, -4 }, { -8592, 10, -4 }, { 554, 10, -4 }, { 117, 10, -2 }, { -1382, 10, -4 }, { 3941, 10, -4 }, { -15252, 10, -4 }, { -12782, 10, -4 }, { 5534, 10, -4 }, { -7919, 10, -4 }, { -2661, 10, -4 }, { -26103, 10, -4 }, { -23633, 10, -4 }, { -8597, 10, -4 }, { -19811, 10, -4 }, { -30293, 10, -4 }, { 667, 10, -4 }, { 14621, 10, -4 }, { 24054, 10, -4 }, { 25237, 10, -4 }, { 33638, 10, -4 }, { 26165, 10, -4 }, { 4606, 10, -4 }, { 195, 10, -4 }, { 18366, 10, -4 }, { 20286, 10, -4 }, { 3361, 10, -3 }, { 16682, 10, -4 }, { 8498, 10, -4 }, { -7768, 10, -4 }, { -13884, 10, -4 }, { 5587, 10, -4 }, { -1265, 10, -3 }, { -3155, 10, -4 }, { -31277, 10, -4 }, { -26894, 10, -4 }, { -13766, 10, -4 }, { -38728, 10, -4 }, { -29815, 10, -4 }, { -20156, 10, -4 }, { -16235, 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 "042855DF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 683563, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50778, 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 { "10670039 82 15647341792948023458", "11552529 35 17129842062129772103", "12156800 1 17471338008944125349", "12422481 6 17701556012709754905", "13135754 10 17604442782343161949", "14251757 17 17821722810687462024", "14251764 38 7997694258980336110", "14840074 17 18202014204511041822", "15537594 2 17988650687865641066", "17357779 13 18334857186800023584", "20511986 3 17489301979957332890", "20554085 129 14548188554781527435", "21033650 10 15575285259787531872", "22182313 1 18113616777026523840", "3737641 26 18343299250094709204", "46194498 28 17969215814495247487", "56638632 33 13898856548065236708", "574716 61 17989198265783190762", "5895379 119 15864345784514485926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57845, 10, -2 }, { 1088, 10, -2 }, { 284, 10, -2 }, { 27, 10, -1 }, { 346, 10, -2 }, { 34, 10, -2 }, { -64, 10, -2 }, { -323, 10, -2 }, { 51, 10, -2 }, { 228, 10, -2 }, { -101, 10, -2 }, { -347, 10, -2 }, { 8, 10, -2 }, { 172, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1237016, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3197, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 71, 77, 17, 94, 134, 132, 133, 128, 15, 68, 109, 136, 38, 119, 142, 66, 45, 102, 58, 147, 82, 151, 19, 42, 146, 91, 67, 4, 30, 21, 98, 112, 141, 115, 27, 59, 97, 135, 47, 60, 70, 23, 31, 137, 104, 149, 40, 120, 125, 43, 155, 37, 116, 16, 28, 138, 64, 72, 11, 103, 69, 107, 10, 36, 156, 2, 96, 57, 123, 106, 51, 95, 89, 114, 14, 158, 157, 65, 90, 26, 101, 154, 79, 99, 25, 74, 126, 113, 144, 152, 84, 48, 127, 140, 22, 85, 122, 124, 108, 55, 29, 13, 131, 9, 75, 61, 105, 34, 81, 80, 44, 63, 24, 7, 53, 150, 93, 143, 62, 86, 110, 148, 8, 39, 139, 35, 130, 46, 12, 129, 118, 92, 52, 33, 100, 76, 73, 18, 3, 145, 153, 6, 78, 83, 50, 87, 111, 117, 54, 88, 56, 20, 121, 32, 5, 49, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.19", "10 0.14", "11 0.06", "12 0.14", "13 -0.14", "14 0.57", "16 -0.14", "17 0.57", "18 -0.15", "19 0.31", "2 -0.57", "20 -0.15", "21 0.19", "22 -0.15", "23 0.16", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.3", "3 -0.57", "30 -0.15", "39 0.37", "4 -0.73", "40 0.36", "41 0.36", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.99", "50 0.15", "51 0.15", "52 0.15", "6 -0.73", "7 -0.62", "8 0.36", "9 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "1 7 acceptor", "6 15 19 20 24 25 28 rings", "6 16 21 22 26 27 30 rings", "6 7 13 15 18 19 23 rings" } } }, count { heavy-atom 30, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }