PC-Compounds ::= { { id { id cid 2561414 }, 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 }, element { s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20 }, aid2 { 10, 12, 13, 14, 15, 20, 16, 20, 13, 7, 8, 21, 22, 9, 23, 24, 10, 25, 26, 10, 11, 12, 27, 13, 17, 18, 16, 17, 19, 28, 19, 29, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 30414, 10, -4 }, { -2065, 10, -4 }, { -45724, 10, -4 }, { -56261, 10, -4 }, { 47, 10, -4 }, { 63128, 10, -4 }, { 51983, 10, -4 }, { 57996, 10, -4 }, { 39978, 10, -4 }, { 43414, 10, -4 }, { 26038, 10, -4 }, { 19485, 10, -4 }, { 5472, 10, -4 }, { -15911, 10, -4 }, { -36776, 10, -4 }, { -42793, 10, -4 }, { -23153, 10, -4 }, { -21701, 10, -4 }, { -35519, 10, -4 }, { -58051, 10, -4 }, { 72781, 10, -4 }, { 64476, 10, -4 }, { 54192, 10, -4 }, { 50992, 10, -4 }, { 60736, 10, -4 }, { 6201, 10, -3 }, { 21094, 10, -4 }, { -18448, 10, -4 }, { -15635, 10, -4 }, { -40296, 10, -4 }, { -64854, 10, -4 }, { -62621, 10, -4 } }, y { { 16246, 10, -4 }, { -5339, 10, -4 }, { -4827, 10, -4 }, { 181, 10, -3 }, { 17092, 10, -4 }, { -6697, 10, -4 }, { -15521, 10, -4 }, { 8039, 10, -4 }, { -6931, 10, -4 }, { 5876, 10, -4 }, { -8577, 10, -4 }, { 3372, 10, -4 }, { 6098, 10, -4 }, { -3421, 10, -4 }, { -342, 10, -3 }, { 371, 10, -4 }, { -5426, 10, -4 }, { 402, 10, -4 }, { 2364, 10, -4 }, { -1508, 10, -4 }, { -7847, 10, -4 }, { -9777, 10, -4 }, { -17327, 10, -4 }, { -25089, 10, -4 }, { 13381, 10, -4 }, { 13316, 10, -4 }, { -17853, 10, -4 }, { -8414, 10, -4 }, { 1867, 10, -4 }, { 535, 10, -3 }, { -10072, 10, -4 }, { 7056, 10, -4 } }, z { { -3699, 10, -4 }, { 3583, 10, -4 }, { -16886, 10, -4 }, { 3746, 10, -4 }, { -2067, 10, -4 }, { -3679, 10, -4 }, { 2793, 10, -4 }, { -3368, 10, -4 }, { 1389, 10, -4 }, { -1961, 10, -4 }, { 2641, 10, -4 }, { 109, 10, -4 }, { 3, 10, -2 }, { 3961, 10, -4 }, { -673, 10, -3 }, { 5052, 10, -4 }, { -7606, 10, -4 }, { 15989, 10, -4 }, { 16608, 10, -4 }, { -10174, 10, -4 }, { 1348, 10, -4 }, { -14134, 10, -4 }, { 13365, 10, -4 }, { -2405, 10, -4 }, { -12504, 10, -4 }, { 5343, 10, -4 }, { 5222, 10, -4 }, { -16897, 10, -4 }, { 24877, 10, -4 }, { 25869, 10, -4 }, { -10895, 10, -4 }, { -15264, 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 "0027158600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 621234, 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 { 3586, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10912923 1 17703796920438807482", "11089746 13 18273497883707812352", "11287383 113 16226053318525217684", "11315181 36 17275106149604051459", "12107183 9 16767630741413941218", "12166972 35 18131631218285615137", "12236239 1 18060420218119946251", "12390115 104 16081918236561774141", "12516196 113 18341893004555796776", "12596602 18 16773793693440512170", "12616971 3 18130798875119299769", "12788726 201 17458896042443306820", "12916748 109 8646775508309516498", "13288520 33 16702301265627344275", "13533116 47 18060419080465763970", "13668630 136 18343866619111049006", "13760787 5 18409737274388933568", "14251752 14 18343015550204009325", "14386348 63 17458348541454970738", "14573314 32 17167859738270659446", "15048467 5 14634866444431778159", "15183329 4 18337102389591447517", "15242439 84 17385443228209993480", "15788980 27 17822012029600924974", "16079462 125 17313096497311595004", "16988056 13 11976246035569061679", "17349148 13 17775007902986314749", "17834072 33 17632295692116811728", "17834072 8 17531246157923218612", "17844677 252 15864080887599717964", "17857418 61 17988641887266680982", "18222031 100 17846780715518981960", "18927931 339 16128656375466549325", "19489759 90 16415764115454027011", "200 152 18341892982769606992", "20511986 3 17988911263051396022", "20612939 158 18335987557884229724", "20645477 56 15647050469579121707", "20645477 70 18260545585509683298", "21033648 29 17676757755847400324", "21033650 10 16914851130936568648", "21236236 1 18334857156656748429", "21267235 1 18409738352066885898", "21641784 216 17895773807034109308", "220451 1 17704358766248348078", "22061861 79 17967532350719540806", "221357 26 18186794773128565900", "2215653 11 17822006510356972566", "22224240 67 17846210065280191954", "2297311 6 16008753498285503911", "23175994 123 17822016419242390893", "23402539 116 16845570911897195313", "23536379 177 18413107251684254377", "23557571 272 14907912560693118785", "23559900 14 17530966916646324712", "26918003 58 17822296799017927632", "2871803 45 17968096387742416522", "29717793 49 18060143133100959340", "300161 21 18341891922471672130", "3004659 81 17489588982815578168", "34797466 226 16153724110866682982", "3545911 37 16081087069499351883", "5104073 3 16414914279124033219", "5283173 99 17458898237129248308", "542803 24 17988927773000653450", "559249 180 17775283842304224903", "573450 72 17418096494440624963", "67856867 119 17274251880778189160", "9971528 1 18411132576188450840" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39196, 10, -2 }, { 1556, 10, -2 }, { 122, 10, -2 }, { 116, 10, -2 }, { 243, 10, -2 }, { 24, 10, -2 }, { 11, 10, -2 }, { -169, 10, -2 }, { -297, 10, -2 }, { 176, 10, -2 }, { -1, 10, -2 }, { -192, 10, -2 }, { -8, 10, -2 }, { -5, 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 { 865281, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2155, 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, 118, 36, 93, 19, 83, 122, 116, 94, 41, 92, 115, 61, 42, 10, 117, 20, 57, 49, 103, 8, 35, 97, 48, 80, 82, 4, 79, 102, 11, 107, 3, 69, 67, 65, 110, 106, 81, 62, 53, 63, 87, 12, 51, 50, 77, 2, 111, 45, 78, 5, 52, 123, 46, 88, 6, 113, 58, 74, 47, 89, 15, 112, 120, 16, 72, 33, 96, 70, 90, 64, 95, 7, 66, 9, 37, 34, 99, 55, 109, 13, 54, 14, 108, 23, 18, 38, 121, 98, 114, 29, 56, 84, 24, 85, 17, 30, 22, 124, 59, 32, 76, 73, 101, 105, 68, 104, 100, 21, 86, 31, 75, 71, 125, 60, 27, 44, 26, 25, 91, 43, 28, 119, 40, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.14", "11 -0.15", "12 -0.05", "13 0.81", "14 0.08", "15 0.08", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.23", "20 0.56", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.36", "5 -0.57", "7 0.18", "8 0.18", "9 -0.18" } }, { 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 { 42, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 1 9 10 11 12 rings", "5 3 4 15 16 20 rings", "5 6 7 8 9 10 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 20, 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 } } }