PC-Compounds ::= { { id { id cid 41272346 }, 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 }, element { o, o, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 21, 7, 8, 12, 28, 13, 14, 41, 17, 22, 21, 23, 46, 9, 29, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 13, 39, 40, 15, 16, 17, 18, 19, 42, 21, 20, 43, 20, 44, 45, 23, 24, 25, 26, 47, 27, 48, 27, 49, 50 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, double, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -27552, 10, -4 }, { 35805, 10, -4 }, { -39521, 10, -4 }, { -6444, 10, -4 }, { 17685, 10, -4 }, { 3838, 10, -3 }, { -46636, 10, -4 }, { -40108, 10, -4 }, { -612, 10, -2 }, { -54648, 10, -4 }, { -6249, 10, -3 }, { -25381, 10, -4 }, { -20177, 10, -4 }, { 2061, 10, -4 }, { 15739, 10, -4 }, { -3422, 10, -4 }, { 21879, 10, -4 }, { 23932, 10, -4 }, { 4771, 10, -4 }, { 18448, 10, -4 }, { 32769, 10, -4 }, { 2354, 10, -3 }, { 33934, 10, -4 }, { 1898, 10, -3 }, { 3977, 10, -3 }, { 24748, 10, -4 }, { 35138, 10, -4 }, { -44525, 10, -4 }, { -41383, 10, -4 }, { -45961, 10, -4 }, { -34939, 10, -4 }, { -34837, 10, -4 }, { -66269, 10, -4 }, { -66297, 10, -4 }, { -59343, 10, -4 }, { -55111, 10, -4 }, { -73049, 10, -4 }, { -58769, 10, -4 }, { -19303, 10, -4 }, { -25365, 10, -4 }, { -1856, 10, -4 }, { -13876, 10, -4 }, { 34597, 10, -4 }, { 515, 10, -4 }, { 24824, 10, -4 }, { 45809, 10, -4 }, { 10901, 10, -4 }, { 47851, 10, -4 }, { 21138, 10, -4 }, { 39613, 10, -4 } }, y { { 21164, 10, -4 }, { 14193, 10, -4 }, { -4293, 10, -4 }, { 10884, 10, -4 }, { -4087, 10, -4 }, { -7907, 10, -4 }, { -14495, 10, -4 }, { -7759, 10, -4 }, { -1545, 10, -3 }, { -8692, 10, -4 }, { -18641, 10, -4 }, { -2063, 10, -4 }, { 11441, 10, -4 }, { 21401, 10, -4 }, { 19307, 10, -4 }, { 34011, 10, -4 }, { 6045, 10, -4 }, { 29822, 10, -4 }, { 44526, 10, -4 }, { 42432, 10, -4 }, { 4621, 10, -4 }, { -1669, 10, -3 }, { -18725, 10, -4 }, { -27537, 10, -4 }, { -31308, 10, -4 }, { -40162, 10, -4 }, { -4204, 10, -3 }, { 4613, 10, -4 }, { -24043, 10, -4 }, { -11146, 10, -4 }, { 143, 10, -4 }, { -17263, 10, -4 }, { -23185, 10, -4 }, { -5972, 10, -4 }, { 1199, 10, -4 }, { -11677, 10, -4 }, { -18504, 10, -4 }, { -28786, 10, -4 }, { -10397, 10, -4 }, { -2145, 10, -4 }, { 1953, 10, -4 }, { 36486, 10, -4 }, { 28336, 10, -4 }, { 54351, 10, -4 }, { 50616, 10, -4 }, { -9448, 10, -4 }, { -26219, 10, -4 }, { -32852, 10, -4 }, { -48527, 10, -4 }, { -51865, 10, -4 } }, z { { -4196, 10, -4 }, { -17201, 10, -4 }, { -5194, 10, -4 }, { -3251, 10, -4 }, { 7241, 10, -4 }, { -11278, 10, -4 }, { -13763, 10, -4 }, { 9496, 10, -4 }, { -9448, 10, -4 }, { 13895, 10, -4 }, { 5408, 10, -4 }, { -9803, 10, -4 }, { -5429, 10, -4 }, { 909, 10, -4 }, { 2671, 10, -4 }, { 3254, 10, -4 }, { 291, 10, -4 }, { 678, 10, -3 }, { 7361, 10, -4 }, { 9123, 10, -4 }, { -10223, 10, -4 }, { 5437, 10, -4 }, { -3637, 10, -4 }, { 12996, 10, -4 }, { -5241, 10, -4 }, { 11454, 10, -4 }, { 2348, 10, -4 }, { -6488, 10, -4 }, { -12619, 10, -4 }, { -24166, 10, -4 }, { 15032, 10, -4 }, { 109, 10, -2 }, { -15324, 10, -4 }, { -1159, 10, -3 }, { 13181, 10, -4 }, { 24428, 10, -4 }, { 8332, 10, -4 }, { 73, 10, -2 }, { -6127, 10, -4 }, { -2076, 10, -3 }, { -4854, 10, -4 }, { 2141, 10, -4 }, { 8268, 10, -4 }, { 9195, 10, -4 }, { 12337, 10, -4 }, { -18032, 10, -4 }, { 20153, 10, -4 }, { -12338, 10, -4 }, { 17369, 10, -4 }, { 1164, 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 "0275C41A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 741053, 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 { 55853, 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 { "10928967 22 18342455928840148319", "11014199 57 18121782720979280018", "11049842 53 14854378362466876283", "114674 6 18336543944573306184", "11991303 11 17467342757620500108", "12107183 9 18200606783290495769", "12553582 1 18342452634182824959", "12788726 201 17834398921324949024", "13140716 1 17979068611116638041", "13533116 47 18338801225741349923", "13631057 29 18266181639390577278", "13692114 37 17262704989956543848", "13785724 45 18200323108847391495", "13911987 19 17972906879894994700", "13955234 65 18198338653325264129", "14863182 85 18192709166708081932", "14866123 147 17836363744863010585", "17492 89 18193840336671613510", "17859628 70 18339358681766708041", "17909252 39 18339364054966533194", "19319366 153 18263931097749141726", "19427546 62 17618215552434044845", "20028762 73 17911222138281652870", "20511986 3 17416116416550988169", "20775530 9 18261955120302701043", "22033318 11 17913804694291623993", "235170 7 16877659063379182279", "23598288 3 18052545365360100140", "23845131 108 17333078136872046385", "25222932 49 18343018912836173446", "3117164 225 18341621370035074345", "314194 84 18409735088414363607", "3421961 26 18412823616265387729", "345986 75 17989210335078863769", "3737641 26 18336275578153274259", "44880168 125 17130991945245090511", "46194498 28 17313672675858909205", "463206 1 18409169934615588539", "5309563 4 18340205189751346831", "57527585 21 15505797215760293990", "613672 6 18051382137992863943", "6422251 121 18335140891023198539", "86090 222 17677342731036805011", "9777508 108 16899329638408735657" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52398, 10, -2 }, { 1149, 10, -2 }, { 616, 10, -2 }, { 13, 10, -1 }, { 2161, 10, -2 }, { 211, 10, -2 }, { 8, 10, -2 }, { -1153, 10, -2 }, { 13, 10, -1 }, { -75, 10, -1 }, { -221, 10, -2 }, { 26, 10, -2 }, { -33, 10, -2 }, { -23, 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 { 1131821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2837, 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, 84, 60, 43, 29, 86, 33, 65, 83, 88, 92, 97, 62, 44, 113, 85, 48, 5, 63, 19, 98, 51, 21, 6, 111, 8, 109, 94, 115, 78, 101, 55, 22, 31, 100, 50, 18, 79, 110, 80, 39, 4, 35, 27, 47, 93, 76, 7, 37, 26, 73, 34, 24, 52, 14, 59, 61, 66, 36, 74, 45, 107, 75, 95, 108, 38, 54, 70, 13, 23, 3, 105, 112, 104, 99, 67, 68, 64, 9, 114, 41, 53, 96, 69, 91, 90, 82, 58, 42, 106, 89, 25, 102, 2, 30, 72, 56, 11, 103, 49, 12, 32, 71, 16, 57, 15, 40, 17, 77, 81, 28, 20, 46, 87, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "12 0.56", "13 0.57", "14 0.12", "15 0.09", "16 -0.15", "17 0.36", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.63", "22 0.18", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.45", "3 -0.96", "4 -0.55", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "50 0.15", "6 -0.55", "7 0.5", "8 0.5" } }, { 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 { 62, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "6 14 15 16 18 19 20 rings", "6 22 23 24 25 26 27 rings", "6 3 7 8 9 10 11 rings", "6 5 6 17 21 22 23 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 10 } } }