PC-Compounds ::= { { id { id cid 20894957 }, 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 }, element { 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 9, 28, 6, 7, 9, 10, 11, 15, 28, 43, 8, 31, 32, 11, 14, 13, 33, 34, 10, 12, 16, 15, 18, 20, 21, 17, 35, 22, 19, 36, 19, 37, 23, 38, 39, 25, 40, 26, 41, 24, 42, 24, 44, 45, 27, 46, 27, 47, 48, 29, 30, 49, 50, 51, 52, 53 }, order { double, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 8171, 10, -4 }, { -4533, 10, -3 }, { 22512, 10, -4 }, { 383, 10, -4 }, { -2381, 10, -3 }, { 33964, 10, -4 }, { 24071, 10, -4 }, { 35289, 10, -4 }, { 10286, 10, -4 }, { -1226, 10, -4 }, { 12945, 10, -4 }, { -1479, 10, -3 }, { 23125, 10, -4 }, { 36324, 10, -4 }, { -25511, 10, -4 }, { 14198, 10, -4 }, { 37455, 10, -4 }, { -16722, 10, -4 }, { 26395, 10, -4 }, { 22337, 10, -4 }, { 12665, 10, -4 }, { -38162, 10, -4 }, { -29375, 10, -4 }, { -40094, 10, -4 }, { 11091, 10, -4 }, { 142, 10, -3 }, { 634, 10, -4 }, { -33455, 10, -4 }, { -27367, 10, -4 }, { -37423, 10, -4 }, { 32559, 10, -4 }, { 43215, 10, -4 }, { 37173, 10, -4 }, { 44117, 10, -4 }, { 45255, 10, -4 }, { 5587, 10, -4 }, { 46979, 10, -4 }, { -8507, 10, -4 }, { 27242, 10, -4 }, { 30408, 10, -4 }, { 1315, 10, -3 }, { -46981, 10, -4 }, { -14387, 10, -4 }, { -30885, 10, -4 }, { -49941, 10, -4 }, { 10472, 10, -4 }, { -6729, 10, -4 }, { -8128, 10, -4 }, { -19094, 10, -4 }, { -23244, 10, -4 }, { -45724, 10, -4 }, { -32641, 10, -4 }, { -41608, 10, -4 } }, y { { -13931, 10, -4 }, { 4628, 10, -4 }, { 1383, 10, -4 }, { 18901, 10, -4 }, { 6838, 10, -4 }, { -7645, 10, -4 }, { 14683, 10, -4 }, { -15565, 10, -4 }, { -3029, 10, -4 }, { 6773, 10, -4 }, { 23164, 10, -4 }, { 2518, 10, -4 }, { -2396, 10, -3 }, { 196, 10, -2 }, { 2662, 10, -4 }, { 36392, 10, -4 }, { 32785, 10, -4 }, { -1702, 10, -4 }, { 41193, 10, -4 }, { -37063, 10, -4 }, { -18616, 10, -4 }, { -1415, 10, -4 }, { -5778, 10, -4 }, { -5633, 10, -4 }, { -44824, 10, -4 }, { -26378, 10, -4 }, { -39481, 10, -4 }, { 7566, 10, -4 }, { 12661, 10, -4 }, { 13273, 10, -4 }, { -14769, 10, -4 }, { -2374, 10, -4 }, { -8799, 10, -4 }, { -22056, 10, -4 }, { 13472, 10, -4 }, { 43036, 10, -4 }, { 36458, 10, -4 }, { -1777, 10, -4 }, { 51448, 10, -4 }, { -41328, 10, -4 }, { -8436, 10, -4 }, { -1616, 10, -4 }, { 9683, 10, -4 }, { -904, 10, -3 }, { -8805, 10, -4 }, { -55021, 10, -4 }, { -2221, 10, -3 }, { -45518, 10, -4 }, { 6032, 10, -4 }, { 22654, 10, -4 }, { 19979, 10, -4 }, { 16953, 10, -4 }, { 337, 10, -3 } }, z { { 17944, 10, -4 }, { -15366, 10, -4 }, { 7769, 10, -4 }, { 7655, 10, -4 }, { -611, 10, -3 }, { 7864, 10, -4 }, { 2993, 10, -4 }, { -5121, 10, -4 }, { 12767, 10, -4 }, { 11885, 10, -4 }, { 3239, 10, -4 }, { 16045, 10, -4 }, { -8163, 10, -4 }, { -1794, 10, -4 }, { 7122, 10, -4 }, { -1245, 10, -4 }, { -624, 10, -3 }, { 29199, 10, -4 }, { -5957, 10, -4 }, { -3444, 10, -4 }, { -15689, 10, -4 }, { 11353, 10, -4 }, { 3343, 10, -3 }, { 24508, 10, -4 }, { -6253, 10, -4 }, { -18496, 10, -4 }, { -13778, 10, -4 }, { -16267, 10, -4 }, { -29246, 10, -4 }, { -40604, 10, -4 }, { 16107, 10, -4 }, { 10375, 10, -4 }, { -13551, 10, -4 }, { -452, 10, -3 }, { -2405, 10, -4 }, { -1114, 10, -4 }, { -9953, 10, -4 }, { 36318, 10, -4 }, { -942, 10, -3 }, { 2452, 10, -4 }, { -19462, 10, -4 }, { 5121, 10, -4 }, { -8671, 10, -4 }, { 43678, 10, -4 }, { 27819, 10, -4 }, { -2569, 10, -4 }, { -24344, 10, -4 }, { -15956, 10, -4 }, { -32033, 10, -4 }, { -27441, 10, -4 }, { -38149, 10, -4 }, { -49733, 10, -4 }, { -42685, 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 "013ED4ED00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 914018, 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 { 45701, 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 { "11578080 2 17313398802605547012", "11582403 64 17462243024604492581", "12160290 23 17475226285638752256", "12788726 201 16606092649065972018", "133893 2 18202002075576314231", "13583140 156 17967809453335135570", "1361 2 18193540393498632349", "13911987 19 18337410261648247454", "14114206 34 17257679727886618383", "14537116 161 17254231702936245245", "14659021 117 17039222118077328554", "14747281 78 18189061906271189701", "17138139 8 17201065148802441815", "17921350 177 17971725862034227023", "23419403 2 18115324318304852468", "238 59 18265313131819245933", "26353 1 17836914608187364156", "35225 105 17483390107698245023", "38695281 34 18198084640332618360", "46194498 28 18262784212663654765", "469060 322 17768229229529562662", "550186 7 17458626786796084708", "57527452 28 17269423830778693294", "59025328 239 17696439950297621342", "5951187 136 17392718559650456557", "59755656 520 17768837568792475712", "6669772 16 17982766183713014396" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5907, 10, -1 }, { 718, 10, -2 }, { 516, 10, -2 }, { 327, 10, -2 }, { 387, 10, -2 }, { 247, 10, -2 }, { -118, 10, -2 }, { -325, 10, -2 }, { -92, 10, -2 }, { -666, 10, -2 }, { -277, 10, -2 }, { 599, 10, -2 }, { -33, 10, -2 }, { 16, 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 { 1288918, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3167, 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, 29, 61, 85, 54, 78, 31, 87, 52, 69, 47, 84, 53, 68, 2, 36, 82, 67, 26, 58, 24, 42, 27, 39, 45, 74, 16, 89, 21, 38, 48, 37, 12, 30, 86, 46, 72, 17, 19, 83, 25, 22, 63, 5, 4, 13, 73, 43, 88, 79, 66, 76, 32, 59, 56, 18, 57, 55, 51, 10, 71, 14, 44, 80, 50, 8, 41, 75, 6, 49, 77, 34, 40, 62, 65, 70, 11, 28, 35, 23, 81, 15, 33, 20, 9, 60, 7, 3, 64 } } } } }, 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 -0.57", "10 0.36", "11 0.18", "12 0.09", "13 -0.14", "14 -0.15", "15 0.12", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.57", "29 0.06", "3 -0.48", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.63", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.55", "6 0.3", "7 0.12", "8 0.14", "9 0.63" } }, { 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 { 7, 10, 0 } }, { 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 30 hydrophobe", "1 4 acceptor", "1 5 donor", "6 12 15 18 22 23 24 rings", "6 13 20 21 25 26 27 rings", "6 3 4 7 9 10 11 rings", "6 7 11 14 16 17 19 rings" } } }, count { heavy-atom 30, 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 4 } } }