PC-Compounds ::= { { id { id cid 10180742 }, 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 }, element { s, f, f, f, f, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28 }, aid2 { 6, 7, 12, 23, 26, 26, 26, 29, 18, 20, 37, 13, 20, 20, 22, 13, 14, 15, 16, 17, 19, 16, 30, 17, 31, 32, 33, 21, 34, 35, 22, 36, 24, 25, 26, 38, 39, 40, 27, 41, 28, 42, 29, 43, 29, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 59459, 10, -4 }, { 12491, 10, -4 }, { -6417, 10, -4 }, { -6197, 10, -4 }, { -79809, 10, -4 }, { 55128, 10, -4 }, { 67882, 10, -4 }, { -24429, 10, -4 }, { -1, 10, -1 }, { -12265, 10, -4 }, { 22505, 10, -4 }, { 45232, 10, -4 }, { 10721, 10, -4 }, { 34186, 10, -4 }, { 22189, 10, -4 }, { 45549, 10, -4 }, { 33552, 10, -4 }, { -25669, 10, -4 }, { 11787, 10, -4 }, { -11949, 10, -4 }, { -40152, 10, -4 }, { -169, 10, -4 }, { 68212, 10, -4 }, { -4694, 10, -3 }, { -46559, 10, -4 }, { -63, 10, -4 }, { -60376, 10, -4 }, { -59995, 10, -4 }, { -66903, 10, -4 }, { 34805, 10, -4 }, { 13287, 10, -4 }, { 54543, 10, -4 }, { 33108, 10, -4 }, { -20581, 10, -4 }, { -20821, 10, -4 }, { 21254, 10, -4 }, { -32647, 10, -4 }, { 70834, 10, -4 }, { 7728, 10, -3 }, { 61852, 10, -4 }, { -41957, 10, -4 }, { -41279, 10, -4 }, { -65761, 10, -4 }, { -65082, 10, -4 } }, y { { 25535, 10, -4 }, { -50078, 10, -4 }, { -50336, 10, -4 }, { -49852, 10, -4 }, { 25556, 10, -4 }, { 39384, 10, -4 }, { 21526, 10, -4 }, { -3736, 10, -4 }, { -25, 10, -2 }, { -238, 10, -2 }, { -762, 10, -4 }, { 15411, 10, -4 }, { -9153, 10, -4 }, { -5313, 10, -4 }, { 11876, 10, -4 }, { 2773, 10, -4 }, { 19962, 10, -4 }, { 10503, 10, -4 }, { -22893, 10, -4 }, { -10337, 10, -4 }, { 14532, 10, -4 }, { -29779, 10, -4 }, { 21252, 10, -4 }, { 16491, 10, -4 }, { 16245, 10, -4 }, { -44696, 10, -4 }, { 20228, 10, -4 }, { 19983, 10, -4 }, { 21976, 10, -4 }, { -14976, 10, -4 }, { 15673, 10, -4 }, { -967, 10, -4 }, { 2973, 10, -3 }, { 14743, 10, -4 }, { 14903, 10, -4 }, { -2814, 10, -3 }, { -9671, 10, -4 }, { 1066, 10, -3 }, { 27321, 10, -4 }, { 23406, 10, -4 }, { 15138, 10, -4 }, { 147, 10, -2 }, { 21773, 10, -4 }, { 21337, 10, -4 } }, z { { 939, 10, -4 }, { -496, 10, -4 }, { 10127, 10, -4 }, { -11612, 10, -4 }, { 828, 10, -4 }, { -246, 10, -4 }, { 12123, 10, -4 }, { -329, 10, -4 }, { -6, 10, -3 }, { -443, 10, -4 }, { 221, 10, -4 }, { 662, 10, -4 }, { -12, 10, -4 }, { 6336, 10, -4 }, { -5675, 10, -4 }, { 6557, 10, -4 }, { -5454, 10, -4 }, { -169, 10, -4 }, { -167, 10, -4 }, { -275, 10, -4 }, { 9, 10, -3 }, { -383, 10, -4 }, { -13938, 10, -4 }, { -11864, 10, -4 }, { 1229, 10, -3 }, { -565, 10, -4 }, { -11614, 10, -4 }, { 12541, 10, -4 }, { 588, 10, -4 }, { 11267, 10, -4 }, { -10632, 10, -4 }, { 11366, 10, -4 }, { -10189, 10, -4 }, { 8587, 10, -4 }, { -898, 10, -3 }, { -38, 10, -3 }, { -528, 10, -4 }, { -13597, 10, -4 }, { -14401, 10, -4 }, { -22545, 10, -4 }, { -21423, 10, -4 }, { 21658, 10, -4 }, { -20918, 10, -4 }, { 2204, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "009B588600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 691316, 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 { 40614, 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 { "10 15 17749111097254972441", "10675989 125 18270122305969822482", "12107183 9 18335688431087421922", "12293681 160 17917997174054951216", "12390115 104 18341341079461339552", "12788726 201 18052239980453965983", "13248334 5 18122907529648379594", "13540713 4 18339381719845566662", "13540713 5 18266156448906914714", "13631057 29 18271514408614595735", "13673619 4 11891326552684020460", "13955234 65 18120659033223279251", "14251764 75 18410009939981388849", "14294032 229 18268998755289291251", "14400156 413 18121769536010755221", "14565420 104 18337389344819684579", "14790565 3 18410855460329076584", "14849402 71 18123192303307367986", "15131766 46 18270669880416130325", "15439362 3 18341050731799964646", "15475509 35 15937244479204051400", "15684973 49 17984959713553251462", "15890870 6 18411420609163809416", "15927050 60 18412265064564985526", "16087824 20 18122904498551858487", "16126227 98 18340490083416458793", "1813 80 10809631359447012355", "19319366 153 18271800169235164999", "19427546 62 18409450250314736435", "1979834 28 18114754724448812605", "20505436 4 17968096456504085264", "20691028 202 18339360880738365816", "21033648 144 18113610180146615949", "21033648 29 18341323504872526392", "21049683 271 17902525787217077158", "21716022 299 14978563754910844542", "22311459 1 18123189000583337006", "23522609 53 17533223205640377572", "23559900 14 18047755902117197971", "23729398 52 18050579443350498182", "23845131 108 18407761434998950923", "23929065 36 17840003471578957474", "249057 3 18410576159581237638", "249999 5 18265896856724825555", "27425 322 18272651250979699181", "283562 15 18266734869775647871", "3004659 81 12031788054519327276", "3178227 256 18191866726189809026", "3627633 1 17689720087400979279", "4058900 60 18340497676744181856", "4073 2 18337114476373054729", "4403749 210 18264207074941073969", "504843 32 18261673778644238315", "5104073 3 17969490680271962704", "5219985 13 18409448093839915620", "6058803 2 17899406778383033554", "6327066 14 18409728486516983828", "6898599 12 18193842776307814572", "77188 2 16897647389823774799", "9896288 288 18044098075596956042", "9981440 41 18335986441071167059" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54488, 10, -2 }, { 1771, 10, -2 }, { 622, 10, -2 }, { 104, 10, -2 }, { 913, 10, -2 }, { 1135, 10, -2 }, { -3, 10, -2 }, { -2978, 10, -2 }, { 41, 10, -2 }, { -152, 10, -2 }, { -34, 10, -2 }, { 26, 10, -2 }, { -36, 10, -2 }, { -38, 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 { 117202, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3049, 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 { 2, 33, 14, 36, 8, 39, 47, 30, 54, 23, 43, 58, 10, 26, 15, 60, 44, 16, 48, 42, 37, 22, 20, 25, 57, 41, 7, 35, 34, 5, 12, 11, 38, 3, 46, 40, 9, 59, 13, 17, 24, 53, 31, 18, 49, 1, 52, 51, 29, 32, 21, 19, 56, 6, 27, 55, 45, 4, 28, 50 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.2", "10 -0.62", "12 -0.01", "13 0.31", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.51", "19 -0.15", "2 -0.34", "20 0.72", "21 -0.14", "22 0.17", "23 0.11", "24 -0.15", "25 -0.15", "26 1.16", "27 -0.15", "28 -0.15", "29 0.19", "3 -0.34", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "36 0.15", "37 0.4", "4 -0.34", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.19", "6 -0.65", "7 -0.65", "8 -0.87", "9 -0.62" } }, { 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 { 6, 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 { "8", "1 10 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "4 8 9 10 20 cation", "6 11 12 14 15 16 17 rings", "6 21 24 25 27 28 29 rings", "6 9 10 13 19 20 22 rings" } } }, count { heavy-atom 29, 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 3 } } }