PC-Compounds ::= { { id { id cid 55954335 }, 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 }, element { s, o, o, o, o, n, n, n, 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, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 14, 14, 14, 15, 17, 17, 17, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 18, 19, 13, 16, 23, 26, 24, 27, 10, 16, 38, 11, 13, 39, 15, 18, 10, 13, 28, 29, 30, 31, 14, 32, 33, 15, 16, 34, 35, 20, 36, 37, 19, 18, 21, 22, 40, 41, 42, 43, 23, 44, 25, 45, 24, 25, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, double, double, single, 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, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -3785, 10, -4 }, { -21778, 10, -4 }, { -39124, 10, -4 }, { 26779, 10, -4 }, { 48389, 10, -4 }, { -39265, 10, -4 }, { -5099, 10, -4 }, { -13854, 10, -4 }, { -25915, 10, -4 }, { -39788, 10, -4 }, { 4705, 10, -4 }, { -38373, 10, -4 }, { -17643, 10, -4 }, { 1377, 10, -3 }, { -24336, 10, -4 }, { -38972, 10, -4 }, { 1058, 10, -3 }, { -2548, 10, -4 }, { -20852, 10, -4 }, { 23991, 10, -4 }, { 12419, 10, -4 }, { 21425, 10, -4 }, { 25105, 10, -4 }, { 3595, 10, -3 }, { 34111, 10, -4 }, { 15183, 10, -4 }, { 58927, 10, -4 }, { -26875, 10, -4 }, { -2035, 10, -3 }, { -45371, 10, -4 }, { -45374, 10, -4 }, { -498, 10, -4 }, { 1062, 10, -3 }, { -43222, 10, -4 }, { -442, 10, -2 }, { 7749, 10, -4 }, { 19091, 10, -4 }, { -38936, 10, -4 }, { -2551, 10, -4 }, { -27282, 10, -4 }, { 30408, 10, -4 }, { 19033, 10, -4 }, { 30361, 10, -4 }, { 3693, 10, -4 }, { 2062, 10, -3 }, { 42056, 10, -4 }, { 11067, 10, -4 }, { 7698, 10, -4 }, { 18348, 10, -4 }, { 68094, 10, -4 }, { 60619, 10, -4 }, { 57277, 10, -4 } }, y { { 34552, 10, -4 }, { -22741, 10, -4 }, { 6592, 10, -4 }, { -6845, 10, -4 }, { 124, 10, -4 }, { -525, 10, -3 }, { -30998, 10, -4 }, { 15228, 10, -4 }, { -24177, 10, -4 }, { -18421, 10, -4 }, { -336, 10, -2 }, { 18789, 10, -4 }, { -2573, 10, -3 }, { -21615, 10, -4 }, { 22888, 10, -4 }, { 6331, 10, -4 }, { 15177, 10, -4 }, { 20438, 10, -4 }, { 33776, 10, -4 }, { -24196, 10, -4 }, { 6601, 10, -4 }, { 18674, 10, -4 }, { 152, 10, -3 }, { 5018, 10, -4 }, { 13596, 10, -4 }, { -992, 10, -3 }, { 4192, 10, -4 }, { -34046, 10, -4 }, { -17709, 10, -4 }, { -18019, 10, -4 }, { -24752, 10, -4 }, { -36429, 10, -4 }, { -42205, 10, -4 }, { 26914, 10, -4 }, { 17236, 10, -4 }, { -12849, 10, -4 }, { -1922, 10, -3 }, { -4521, 10, -4 }, { -3307, 10, -3 }, { 41085, 10, -4 }, { -32688, 10, -4 }, { -26364, 10, -4 }, { -15406, 10, -4 }, { 4185, 10, -4 }, { 25068, 10, -4 }, { 16682, 10, -4 }, { -1, 10, -1 }, { -15298, 10, -4 }, { -16694, 10, -4 }, { -619, 10, -4 }, { 15004, 10, -4 }, { 679, 10, -4 } }, z { { -13803, 10, -4 }, { -15665, 10, -4 }, { 19895, 10, -4 }, { 23051, 10, -4 }, { 7018, 10, -4 }, { -81, 10, -4 }, { -1772, 10, -4 }, { 105, 10, -4 }, { 8169, 10, -4 }, { 5677, 10, -4 }, { -12057, 10, -4 }, { -1014, 10, -4 }, { -4496, 10, -4 }, { -14601, 10, -4 }, { -4609, 10, -4 }, { 7616, 10, -4 }, { -1216, 10, -4 }, { -412, 10, -3 }, { -12323, 10, -4 }, { -2558, 10, -3 }, { 9629, 10, -4 }, { -9261, 10, -4 }, { 1243, 10, -3 }, { 4388, 10, -4 }, { -6458, 10, -4 }, { 30766, 10, -4 }, { -169, 10, -3 }, { 12845, 10, -4 }, { 15065, 10, -4 }, { 15092, 10, -4 }, { -1301, 10, -4 }, { -21276, 10, -4 }, { -8753, 10, -4 }, { 4529, 10, -4 }, { -10173, 10, -4 }, { -1725, 10, -3 }, { -5357, 10, -4 }, { -10208, 10, -4 }, { 7842, 10, -4 }, { -17019, 10, -4 }, { -23025, 10, -4 }, { -35094, 10, -4 }, { -26971, 10, -4 }, { 15608, 10, -4 }, { -17999, 10, -4 }, { -13164, 10, -4 }, { 3561, 10, -3 }, { 24845, 10, -4 }, { 38767, 10, -4 }, { 1879, 10, -4 }, { -1207, 10, -4 }, { -11933, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0355CB9F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 600885, 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 { 50752, 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 { "10616163 171 18334573534085113257", "11014199 57 17618499222086075450", "12422481 6 18198606780050449906", "12553582 1 18115293596572686905", "13165054 49 13922943468133600536", "13402501 40 18343025449660469807", "13583140 156 15482672394531526501", "14251751 93 18334855000545586288", "14251757 17 18127706928326569718", "14279260 333 17749380465530818090", "15274700 242 18042384960019821114", "15403338 16 17604692474456530627", "17093844 170 18340775823179078244", "19026451 147 16181270518842449390", "20691752 17 18263943085008203775", "20764821 26 18338232644342109495", "21634736 98 17900828463296335565", "21796203 349 17829370008548529241", "21857420 4 14897728089576207015", "23419403 2 17344938272658340254", "238918 7 18202281407696972150", "25222932 49 17677626418079603731", "3052486 1 18336273392236668718", "35225 105 17987209240795551561", "508706 21 18338520737953003031", "57091435 65 18043813087025422754", "602551 16 18271802467000684848" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52108, 10, -2 }, { 844, 10, -2 }, { 453, 10, -2 }, { 21, 10, -1 }, { 348, 10, -2 }, { 61, 10, -2 }, { -76, 10, -2 }, { -76, 10, -2 }, { -201, 10, -2 }, { -28, 10, -1 }, { 28, 10, -1 }, { 12, 10, -1 }, { 125, 10, -2 }, { 67, 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 { 1064427, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3045, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 105, 82, 40, 46, 21, 38, 125, 129, 64, 106, 30, 12, 88, 44, 41, 6, 83, 24, 119, 5, 117, 56, 111, 50, 73, 100, 92, 26, 122, 67, 74, 63, 25, 2, 29, 107, 54, 48, 95, 61, 90, 128, 124, 23, 110, 15, 4, 114, 123, 59, 91, 87, 80, 13, 101, 130, 43, 52, 89, 7, 127, 16, 79, 35, 37, 53, 45, 20, 69, 115, 19, 1, 51, 71, 103, 108, 81, 58, 36, 126, 32, 47, 28, 66, 85, 72, 60, 57, 42, 31, 109, 34, 77, 93, 104, 86, 18, 68, 121, 17, 97, 84, 131, 116, 112, 75, 62, 113, 10, 27, 39, 55, 99, 96, 133, 118, 65, 120, 78, 94, 132, 76, 98, 8, 33, 14, 102, 22, 70, 9, 11, 49 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 0.3", "11 0.3", "12 0.24", "13 0.57", "15 0.05", "16 0.57", "17 0.05", "18 0.33", "19 -0.11", "2 -0.57", "21 -0.15", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 0.28", "27 0.28", "3 -0.57", "38 0.37", "39 0.37", "4 -0.36", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "6 -0.73", "7 -0.73", "8 -0.57", "9 0.06" } }, { 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 { 12, 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 { "10", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 8 15 18 19 rings", "6 17 21 22 23 24 25 rings" } } }, count { heavy-atom 27, 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 } } }