PC-Compounds ::= { { id { id cid 1121645 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 8, 16, 9, 18, 16, 19, 22, 18, 7, 8, 9, 10, 14, 12, 13, 15, 23, 24, 12, 13, 17, 25, 26, 16, 27, 28, 29, 30, 31, 32, 33, 19, 20, 21, 34, 22, 35, 36 }, order { single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 37876, 10, -4 }, { -9974, 10, -4 }, { 48041, 10, -4 }, { -42603, 10, -4 }, { -17082, 10, -4 }, { 13818, 10, -4 }, { 13433, 10, -4 }, { 26065, 10, -4 }, { 2539, 10, -4 }, { 7, 10, -2 }, { 15996, 10, -4 }, { 2731, 10, -3 }, { 3629, 10, -4 }, { 24822, 10, -4 }, { -6411, 10, -4 }, { 37819, 10, -4 }, { 17089, 10, -4 }, { -19603, 10, -4 }, { -32748, 10, -4 }, { -36693, 10, -4 }, { -50455, 10, -4 }, { -53568, 10, -4 }, { 3143, 10, -4 }, { -5851, 10, -4 }, { 37026, 10, -4 }, { -5111, 10, -4 }, { 24941, 10, -4 }, { -15919, 10, -4 }, { -407, 10, -4 }, { -8517, 10, -4 }, { 14611, 10, -4 }, { 10301, 10, -4 }, { 27215, 10, -4 }, { -30745, 10, -4 }, { -57254, 10, -4 }, { -62642, 10, -4 } }, y { { 189, 10, -3 }, { -2381, 10, -4 }, { 22325, 10, -4 }, { -32, 10, -2 }, { -13098, 10, -4 }, { 772, 10, -4 }, { 15457, 10, -4 }, { -5557, 10, -4 }, { -7343, 10, -4 }, { 23093, 10, -4 }, { -27337, 10, -4 }, { -19457, 10, -4 }, { -21292, 10, -4 }, { 22282, 10, -4 }, { 26113, 10, -4 }, { 15751, 10, -4 }, { -42202, 10, -4 }, { -6014, 10, -4 }, { -32, 10, -3 }, { 752, 10, -3 }, { 9866, 10, -4 }, { 3133, 10, -4 }, { 32779, 10, -4 }, { 18533, 10, -4 }, { -24002, 10, -4 }, { -27559, 10, -4 }, { 33143, 10, -4 }, { 31169, 10, -4 }, { 32758, 10, -4 }, { 17091, 10, -4 }, { -45891, 10, -4 }, { -46818, 10, -4 }, { -45527, 10, -4 }, { 11239, 10, -4 }, { 1573, 10, -3 }, { 1921, 10, -4 } }, z { { 1803, 10, -4 }, { -6284, 10, -4 }, { 3225, 10, -4 }, { 8923, 10, -4 }, { 13045, 10, -4 }, { -2277, 10, -4 }, { -2539, 10, -4 }, { -105, 10, -4 }, { -4092, 10, -4 }, { -4829, 10, -4 }, { -1535, 10, -4 }, { 291, 10, -4 }, { -3724, 10, -4 }, { -692, 10, -4 }, { 8206, 10, -4 }, { 1607, 10, -4 }, { -1149, 10, -4 }, { 3346, 10, -4 }, { 314, 10, -4 }, { -9925, 10, -4 }, { -7595, 10, -4 }, { 3987, 10, -4 }, { -944, 10, -3 }, { -12267, 10, -4 }, { 2026, 10, -4 }, { -5387, 10, -4 }, { -796, 10, -4 }, { 6227, 10, -4 }, { 1452, 10, -3 }, { 1401, 10, -3 }, { 8853, 10, -4 }, { -84, 10, -2 }, { -3675, 10, -4 }, { -18142, 10, -4 }, { -13605, 10, -4 }, { 9723, 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 "00111D6D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 645687, 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 { 35553, 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 { "10411042 1 17834957464658645142", "10493431 412 18267862976994350560", "10967382 1 18411138026306173070", "1100329 8 18124875918050981912", "11471102 20 18410853248235854788", "11578080 2 13624972762530786748", "12011746 2 18410299090623820436", "12236239 1 17561083605636179949", "12730499 353 18409176514979843547", "13140716 1 18338509837547908778", "138480 1 18194964028832851414", "14251757 17 18043240250531844581", "14790565 3 18265340692962689460", "15081414 286 18341060669684647116", "15196674 1 18410291449323151685", "15375358 24 18333448759348808897", "15927050 60 18339359794812993702", "1601671 61 18261956344621822108", "16945 1 18339931411392642046", "18785283 64 17970644097691742565", "19591789 44 18194683906543907790", "19784866 170 18334576884254627548", "19784866 34 18341608269408641084", "19784866 9 18412543231988863224", "20157964 124 18410851041450800839", "20645477 70 18408880703233331359", "20739085 24 18334017177075562756", "21033648 29 17386003911333578949", "21285901 2 17822568318308133741", "21421861 104 18190176793543553946", "221490 88 18193275182935128684", "23419403 2 17897990353212506990", "23559900 14 18265329508535053987", "2748010 2 18265629838771427022", "293599 30 18338237197466508604", "3091708 16 9331457878509866354", "335352 9 18411417341605424172", "33824 294 18410011031119346854", "3421961 26 18265895761323600546", "34934 24 18341326772898915852", "350125 39 18410572856503804920", "474 4 18412544335969310627", "484985 159 14790191982745692050", "495365 180 18341322349093300050", "5104073 3 18261398802464178561", "59755656 215 18411141303867373654", "7364860 26 18411419471097105166", "8272917 22 18341052938758949015", "9709674 26 18333739009461170227" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4234, 10, -1 }, { 883, 10, -2 }, { 367, 10, -2 }, { 86, 10, -2 }, { 932, 10, -2 }, { 217, 10, -2 }, { 5, 10, -2 }, { -301, 10, -2 }, { 31, 10, -2 }, { -447, 10, -2 }, { 7, 10, -2 }, { 59, 10, -2 }, { -4, 10, -2 }, { 54, 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 { 930936, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2293, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 58, 23, 46, 40, 65, 61, 22, 41, 59, 11, 57, 36, 62, 39, 55, 32, 49, 52, 33, 8, 27, 44, 67, 9, 26, 60, 56, 42, 35, 3, 51, 66, 45, 38, 63, 48, 47, 25, 21, 2, 37, 64, 13, 54, 17, 31, 24, 19, 4, 50, 20, 43, 29, 15, 30, 18, 12, 53, 28, 10, 7, 14, 6, 34, 16, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.23", "10 0.14", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.14", "16 0.71", "17 0.14", "18 0.81", "19 0.05", "2 -0.23", "20 -0.15", "21 -0.15", "22 -0.01", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "34 0.15", "35 0.15", "36 0.15", "4 -0.28", "5 -0.57", "6 0.03", "7 -0.17", "8 0.08", "9 0.08" } }, { 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 { 4, 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 { "7", "1 15 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 4 19 20 21 22 rings", "6 1 6 7 8 14 16 rings", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 22, 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 } } }