PC-Compounds ::= { { id { id cid 56163751 }, 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 { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 19, 20, 15, 21, 26, 7, 8, 10, 9, 15, 17, 7, 11, 9, 11, 12, 28, 29, 14, 30, 31, 13, 16, 32, 18, 33, 34, 35, 36, 19, 18, 37, 38, 39, 40, 41, 42, 43, 21, 22, 23, 24, 44, 25, 45, 25, 46, 47, 27, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, 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 { { -27702, 10, -4 }, { -14914, 10, -4 }, { -23028, 10, -4 }, { 28501, 10, -4 }, { 2727, 10, -4 }, { 18938, 10, -4 }, { 18907, 10, -4 }, { 35168, 10, -4 }, { 9668, 10, -4 }, { 31173, 10, -4 }, { 29015, 10, -4 }, { 45729, 10, -4 }, { 33538, 10, -4 }, { 43536, 10, -4 }, { -9367, 10, -4 }, { 50104, 10, -4 }, { 9452, 10, -4 }, { 44131, 10, -4 }, { -15914, 10, -4 }, { -37635, 10, -4 }, { -35244, 10, -4 }, { -50188, 10, -4 }, { -45405, 10, -4 }, { -6035, 10, -3 }, { -5796, 10, -3 }, { -1898, 10, -3 }, { -3901, 10, -4 }, { 15153, 10, -4 }, { 2336, 10, -4 }, { 3253, 10, -3 }, { 22434, 10, -4 }, { 5038, 10, -3 }, { 2896, 10, -3 }, { 4234, 10, -3 }, { 45255, 10, -4 }, { 525, 10, -2 }, { 58308, 10, -4 }, { 19485, 10, -4 }, { 4022, 10, -4 }, { 10188, 10, -4 }, { 4775, 10, -3 }, { -18192, 10, -4 }, { -8906, 10, -4 }, { -5211, 10, -3 }, { -4408, 10, -3 }, { -70129, 10, -4 }, { -65897, 10, -4 }, { -22201, 10, -4 }, { -23141, 10, -4 }, { -414, 10, -4 }, { 856, 10, -4 }, { -535, 10, -4 } }, y { { 8785, 10, -4 }, { 30853, 10, -4 }, { -17789, 10, -4 }, { 2095, 10, -4 }, { 26946, 10, -4 }, { 5439, 10, -4 }, { 8788, 10, -4 }, { -6121, 10, -4 }, { 18701, 10, -4 }, { 3406, 10, -4 }, { -3851, 10, -4 }, { -15069, 10, -4 }, { -10838, 10, -4 }, { 11858, 10, -4 }, { 23722, 10, -4 }, { -21937, 10, -4 }, { 39399, 10, -4 }, { -19873, 10, -4 }, { 10633, 10, -4 }, { 1138, 10, -4 }, { -12164, 10, -4 }, { 6782, 10, -4 }, { -19822, 10, -4 }, { -877, 10, -4 }, { -14179, 10, -4 }, { -28133, 10, -4 }, { -27893, 10, -4 }, { 25371, 10, -4 }, { 13261, 10, -4 }, { -6689, 10, -4 }, { 7647, 10, -4 }, { -16716, 10, -4 }, { -9306, 10, -4 }, { 21949, 10, -4 }, { 12728, 10, -4 }, { 7479, 10, -4 }, { -29017, 10, -4 }, { 37124, 10, -4 }, { 44942, 10, -4 }, { 45642, 10, -4 }, { -25361, 10, -4 }, { 10954, 10, -4 }, { 253, 10, -3 }, { 17139, 10, -4 }, { -30294, 10, -4 }, { 3513, 10, -4 }, { -20157, 10, -4 }, { -37809, 10, -4 }, { -26735, 10, -4 }, { -35861, 10, -4 }, { -29103, 10, -4 }, { -18266, 10, -4 } }, z { { 9613, 10, -4 }, { 14382, 10, -4 }, { 2677, 10, -4 }, { -10677, 10, -4 }, { -204, 10, -4 }, { 9106, 10, -4 }, { -3602, 10, -4 }, { -1954, 10, -4 }, { -10067, 10, -4 }, { -24823, 10, -4 }, { 10326, 10, -4 }, { -3698, 10, -4 }, { 21648, 10, -4 }, { -27489, 10, -4 }, { 5964, 10, -4 }, { 7676, 10, -4 }, { 3289, 10, -4 }, { 20133, 10, -4 }, { 2071, 10, -4 }, { 3962, 10, -4 }, { 513, 10, -4 }, { 1697, 10, -4 }, { -5201, 10, -4 }, { -4018, 10, -4 }, { -7467, 10, -4 }, { -627, 10, -3 }, { -7588, 10, -4 }, { -16814, 10, -4 }, { -16092, 10, -4 }, { -2887, 10, -3 }, { -29843, 10, -4 }, { -13351, 10, -4 }, { 31368, 10, -4 }, { -23402, 10, -4 }, { -38263, 10, -4 }, { -22987, 10, -4 }, { 6794, 10, -4 }, { 7012, 10, -4 }, { 10985, 10, -4 }, { -5666, 10, -4 }, { 28791, 10, -4 }, { -8647, 10, -4 }, { 4239, 10, -4 }, { 4365, 10, -4 }, { -7755, 10, -4 }, { -5767, 10, -4 }, { -11851, 10, -4 }, { -2269, 10, -4 }, { -16327, 10, -4 }, { -14218, 10, -4 }, { 2201, 10, -4 }, { -11577, 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 "0358FDA700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 701178, 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 { 35645, 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 { "10622 236 17461144466512639314", "11069576 57 18040433253091218282", "11578080 2 17968921046907031644", "11582403 64 14637414198079811836", "11720765 8 13407889486500244000", "12166972 35 18113897169708587623", "12553582 1 18269292251720967545", "12633257 1 18341341032844570229", "12788726 201 18341909471217855401", "13004483 165 18338220605495959584", "13726171 33 18052571951250087436", "14117953 113 18268989787608060997", "14178342 30 17985269564555531881", "14950920 106 13686308954435217479", "15003188 33 17458623385129128269", "15183329 4 18410576189514491021", "15537594 2 18190198908557052953", "17349148 13 18130791187586626359", "19319366 153 17967814989759151978", "20511986 3 18260261984323409068", "20600515 1 18060137600777679969", "21033648 29 16558753377916650449", "21703447 108 17408230830509301839", "22113638 7 18342166800115300951", "23559900 14 17916595370065740021", "238918 7 17845085169377923430", "3004659 81 18187081737184074730", "339767 52 18335697252122182898", "345986 75 17897704514522558802", "3680242 22 18411142433343792459", "463206 1 18333447647142580131", "602551 16 18201159828579417898", "653340 110 18055912087222918552", "6823239 73 17845105119606072820", "8509985 295 18408318904157319095", "960060 61 17894352202390575405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5231, 10, -1 }, { 1244, 10, -2 }, { 373, 10, -2 }, { 184, 10, -2 }, { 931, 10, -2 }, { 191, 10, -2 }, { 6, 10, -1 }, { -729, 10, -2 }, { 112, 10, -2 }, { -38, 10, -2 }, { -56, 10, -2 }, { -319, 10, -2 }, { 17, 10, -2 }, { -29, 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 { 111046, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2939, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 155, 171, 141, 156, 84, 111, 137, 148, 74, 41, 97, 83, 19, 63, 86, 44, 59, 133, 1, 158, 52, 35, 93, 160, 96, 42, 153, 167, 14, 118, 25, 32, 62, 24, 174, 2, 123, 80, 103, 98, 82, 26, 116, 65, 117, 78, 10, 122, 101, 172, 58, 88, 169, 173, 150, 95, 77, 130, 66, 73, 69, 146, 170, 127, 152, 23, 159, 85, 40, 135, 81, 30, 53, 89, 164, 144, 68, 17, 46, 129, 37, 108, 67, 43, 163, 51, 151, 94, 162, 147, 12, 21, 45, 7, 106, 107, 56, 113, 70, 131, 114, 109, 168, 6, 48, 11, 54, 124, 165, 100, 72, 125, 120, 5, 33, 128, 57, 136, 91, 161, 157, 50, 90, 132, 99, 47, 75, 140, 126, 34, 175, 61, 87, 13, 143, 15, 38, 112, 49, 138, 29, 139, 154, 31, 105, 28, 166, 39, 36, 102, 119, 71, 20, 104, 79, 145, 115, 3, 134, 60, 110, 16, 18, 64, 121, 55, 76, 9, 142, 8, 27, 149, 92, 22 } } } } }, 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 -0.36", "10 0.26", "11 0.23", "12 -0.15", "13 -0.15", "15 0.57", "16 -0.15", "17 0.3", "18 -0.15", "19 0.34", "2 -0.57", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "3 -0.36", "32 0.15", "33 0.15", "37 0.15", "4 0.05", "41 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.66", "6 -0.57", "7 0.01", "8 -0.15", "9 0.48" } }, { 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 { 9, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "3 4 6 7 cation", "5 4 6 7 8 11 rings", "6 20 21 22 23 24 25 rings", "6 8 11 12 13 16 18 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 1 } } }