PC-Compounds ::= { { id { id cid 1893481 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 24, 8, 10, 12, 6, 8, 12, 27, 10, 11, 8, 9, 14, 10, 15, 13, 28, 19, 20, 16, 29, 17, 30, 17, 31, 32, 21, 22, 23, 21, 33, 22, 34, 35, 36, 25, 37, 38, 26, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 12, bottom 8, below 27, parity counterclockwise, type tetrahedral }, planar { left 6, ltop 5, lbottom 10, right 11, rtop 13, rbottom 28, parity same, type planar } }, 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 }, conformers { { x { { -8725, 10, -4 }, { 14959, 10, -4 }, { 21291, 10, -4 }, { 11915, 10, -4 }, { 4906, 10, -4 }, { 634, 10, -3 }, { 29872, 10, -4 }, { 16436, 10, -4 }, { 31431, 10, -4 }, { 19773, 10, -4 }, { -3985, 10, -4 }, { 3401, 10, -4 }, { -17974, 10, -4 }, { 41113, 10, -4 }, { 44295, 10, -4 }, { 53883, 10, -4 }, { 55472, 10, -4 }, { -44367, 10, -4 }, { -26415, 10, -4 }, { -22502, 10, -4 }, { -39687, 10, -4 }, { -35773, 10, -4 }, { -58553, 10, -4 }, { -11497, 10, -4 }, { -60376, 10, -4 }, { -2523, 10, -3 }, { -3976, 10, -4 }, { -2519, 10, -4 }, { 40143, 10, -4 }, { 4583, 10, -3 }, { 62595, 10, -4 }, { 65422, 10, -4 }, { -22888, 10, -4 }, { -15904, 10, -4 }, { -46272, 10, -4 }, { -39291, 10, -4 }, { -62136, 10, -4 }, { -64965, 10, -4 }, { -11229, 10, -4 }, { -3946, 10, -4 }, { -57292, 10, -4 }, { -7089, 10, -3 }, { -5444, 10, -3 }, { -27685, 10, -4 }, { -25714, 10, -4 }, { -32867, 10, -4 } }, y { { -2169, 10, -3 }, { -10235, 10, -4 }, { 18513, 10, -4 }, { -19702, 10, -4 }, { -3844, 10, -4 }, { 8075, 10, -4 }, { -812, 10, -4 }, { -5091, 10, -4 }, { 6899, 10, -4 }, { 11752, 10, -4 }, { 15896, 10, -4 }, { -15884, 10, -4 }, { 13952, 10, -4 }, { -4779, 10, -4 }, { 10524, 10, -4 }, { -112, 10, -3 }, { 6492, 10, -4 }, { 10286, 10, -4 }, { 6374, 10, -4 }, { 1973, 10, -3 }, { 4531, 10, -4 }, { 17884, 10, -4 }, { 8305, 10, -4 }, { -33378, 10, -4 }, { -4084, 10, -4 }, { -38593, 10, -4 }, { -2824, 10, -4 }, { 24569, 10, -4 }, { -108, 10, -2 }, { 16549, 10, -4 }, { -4236, 10, -4 }, { 9335, 10, -4 }, { 1822, 10, -4 }, { 25667, 10, -4 }, { -1439, 10, -4 }, { 22403, 10, -4 }, { 17141, 10, -4 }, { 7482, 10, -4 }, { -30817, 10, -4 }, { -41036, 10, -4 }, { -13156, 10, -4 }, { -5201, 10, -4 }, { -3369, 10, -4 }, { -47545, 10, -4 }, { -41022, 10, -4 }, { -30969, 10, -4 } }, z { { -3003, 10, -4 }, { 24253, 10, -4 }, { -20691, 10, -4 }, { -13184, 10, -4 }, { 3502, 10, -4 }, { -5386, 10, -4 }, { 8687, 10, -4 }, { 13198, 10, -4 }, { -2872, 10, -4 }, { -10585, 10, -4 }, { -888, 10, -3 }, { -527, 10, -3 }, { -4792, 10, -4 }, { 16037, 10, -4 }, { -7081, 10, -4 }, { 11786, 10, -4 }, { 233, 10, -4 }, { 292, 10, -3 }, { -12772, 10, -4 }, { 6977, 10, -4 }, { -8894, 10, -4 }, { 10855, 10, -4 }, { 7067, 10, -4 }, { -1078, 10, -3 }, { 15798, 10, -4 }, { -7122, 10, -4 }, { 9864, 10, -4 }, { -15283, 10, -4 }, { 25032, 10, -4 }, { -15996, 10, -4 }, { 17475, 10, -4 }, { -3065, 10, -4 }, { -21989, 10, -4 }, { 1325, 10, -3 }, { -15149, 10, -4 }, { 20093, 10, -4 }, { 12496, 10, -4 }, { -1799, 10, -4 }, { -2143, 10, -3 }, { -8684, 10, -4 }, { 10491, 10, -4 }, { 18625, 10, -4 }, { 24975, 10, -4 }, { -12902, 10, -4 }, { 3544, 10, -4 }, { -8991, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "001CE46900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 672642, 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 { 40618, 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 { "10366900 7 17703774913226972601", "1100329 8 18340204214714480425", "11578080 2 17843395435244649904", "12236239 1 18333449828701109776", "12293681 4 17346883368261416353", "12788726 201 17978517755997195182", "13140716 1 18269550718394408005", "13583140 156 16950830441305249383", "14955137 171 18334300842480111508", "15183329 4 13398634926798456753", "15295992 7 17202748419346837226", "200 152 17822008692596465489", "20028762 73 18040155119145449066", "20261772 1 18260261949847554248", "21033648 29 18196062518122040832", "21033650 10 17130733624817009664", "21267235 1 17749108838739802744", "22224240 67 18273210894399015593", "22956985 138 17902515891565161891", "23558518 356 17611759194185130092", "244849 19 16773253879995834150", "25147074 1 18115591607463598684", "25222932 49 17676780872210571059", "266924 1 17900545876244589428", "392239 28 18060423542968037409", "427121 178 17917429791689725511", "4340502 62 18060144210473053645", "439807 62 17241904275561233763", "465052 167 17894638040932810672", "5104073 3 18268127929643051672", "5486654 2 18272089392285742641", "59755656 520 18272367559736663462", "6287921 2 18127414441159200663" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51159, 10, -2 }, { 115, 10, -1 }, { 288, 10, -2 }, { 17, 10, -1 }, { 281, 10, -2 }, { 364, 10, -2 }, { 37, 10, -2 }, { -351, 10, -2 }, { 469, 10, -2 }, { 261, 10, -2 }, { -115, 10, -2 }, { -41, 10, -2 }, { 3, 10, -2 }, { -13, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1111074, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2787, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 5, 4, 7, 9, 6, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.43", "10 0.47", "11 -0.18", "12 0.66", "13 0.03", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.14", "24 0.28", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.57", "5 0.26", "6 -0.12", "7 0.09", "8 0.42", "9 0.09" } }, { 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 { 52, 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 { "8", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 anion", "6 13 18 19 20 21 22 rings", "6 5 6 7 8 9 10 rings", "6 7 9 14 15 16 17 rings" } } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }