PC-Compounds ::= { { id { id cid 5157266 }, 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 }, element { o, o, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 18, 19, 5, 14, 37, 11, 12, 13, 6, 7, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 10, 33, 34, 35, 36, 15, 38, 39, 16, 40, 41, 14, 18, 19, 17, 42, 43, 17, 44, 45, 46, 47, 20, 21, 21, 22, 23, 24, 48, 25, 49, 25, 50, 51 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 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, 51 }, conformers { { x { { -18964, 10, -4 }, { -9143, 10, -4 }, { 11675, 10, -4 }, { 6312, 10, -4 }, { 23432, 10, -4 }, { 20759, 10, -4 }, { 3535, 10, -3 }, { 33234, 10, -4 }, { 47809, 10, -4 }, { 45135, 10, -4 }, { 13476, 10, -4 }, { 10569, 10, -4 }, { -3014, 10, -4 }, { -536, 10, -4 }, { 12263, 10, -4 }, { 9299, 10, -4 }, { 1677, 10, -3 }, { -16664, 10, -4 }, { -11359, 10, -4 }, { -27423, 10, -4 }, { -24864, 10, -4 }, { -40319, 10, -4 }, { -3519, 10, -3 }, { -50585, 10, -4 }, { -48023, 10, -4 }, { 25983, 10, -4 }, { 17395, 10, -4 }, { 12701, 10, -4 }, { 37473, 10, -4 }, { 32945, 10, -4 }, { 31182, 10, -4 }, { 35733, 10, -4 }, { 51168, 10, -4 }, { 55947, 10, -4 }, { 54057, 10, -4 }, { 4319, 10, -3 }, { 11035, 10, -4 }, { 9473, 10, -4 }, { 24048, 10, -4 }, { 20998, 10, -4 }, { 4682, 10, -4 }, { 1821, 10, -4 }, { 1824, 10, -3 }, { 13254, 10, -4 }, { -1254, 10, -4 }, { 27557, 10, -4 }, { 1504, 10, -3 }, { -42572, 10, -4 }, { -33447, 10, -4 }, { -60578, 10, -4 }, { -56018, 10, -4 } }, y { { 22148, 10, -4 }, { -27217, 10, -4 }, { -9956, 10, -4 }, { 16811, 10, -4 }, { -10371, 10, -4 }, { -19292, 10, -4 }, { -15458, 10, -4 }, { -20824, 10, -4 }, { -17012, 10, -4 }, { -25857, 10, -4 }, { 2174, 10, -3 }, { 22542, 10, -4 }, { 6878, 10, -4 }, { -5575, 10, -4 }, { 36943, 10, -4 }, { 37758, 10, -4 }, { 43607, 10, -4 }, { 10817, 10, -4 }, { -15848, 10, -4 }, { 787, 10, -4 }, { -12081, 10, -4 }, { 4251, 10, -4 }, { -21536, 10, -4 }, { -5185, 10, -4 }, { -18065, 10, -4 }, { -348, 10, -4 }, { -2922, 10, -3 }, { -15149, 10, -4 }, { -8558, 10, -4 }, { -2514, 10, -3 }, { -27772, 10, -4 }, { -11153, 10, -4 }, { -7123, 10, -4 }, { -21294, 10, -4 }, { -26193, 10, -4 }, { -36127, 10, -4 }, { -17657, 10, -4 }, { 17373, 10, -4 }, { 18897, 10, -4 }, { 19746, 10, -4 }, { 18599, 10, -4 }, { 39662, 10, -4 }, { 40694, 10, -4 }, { 42056, 10, -4 }, { 40651, 10, -4 }, { 42126, 10, -4 }, { 5441, 10, -3 }, { 14233, 10, -4 }, { -3165, 10, -3 }, { -2485, 10, -4 }, { -25409, 10, -4 } }, z { { 6733, 10, -4 }, { -11029, 10, -4 }, { -10826, 10, -4 }, { -1197, 10, -4 }, { -2399, 10, -4 }, { 9749, 10, -4 }, { -10537, 10, -4 }, { 18417, 10, -4 }, { -1851, 10, -4 }, { 10295, 10, -4 }, { -12973, 10, -4 }, { 11581, 10, -4 }, { -1975, 10, -4 }, { -6455, 10, -4 }, { -13818, 10, -4 }, { 11139, 10, -4 }, { -833, 10, -4 }, { 2622, 10, -4 }, { -6979, 10, -4 }, { 2133, 10, -4 }, { -2502, 10, -4 }, { 637, 10, -3 }, { -2919, 10, -4 }, { 5946, 10, -4 }, { 1307, 10, -4 }, { 1161, 10, -4 }, { 6475, 10, -4 }, { 15928, 10, -4 }, { -18796, 10, -4 }, { -15126, 10, -4 }, { 26639, 10, -4 }, { 22951, 10, -4 }, { 1505, 10, -4 }, { -781, 10, -3 }, { 16648, 10, -4 }, { 6966, 10, -4 }, { -17454, 10, -4 }, { -22204, 10, -4 }, { -12357, 10, -4 }, { 13509, 10, -4 }, { 19952, 10, -4 }, { -15816, 10, -4 }, { -22198, 10, -4 }, { 20411, 10, -4 }, { 10532, 10, -4 }, { 495, 10, -4 }, { -139, 10, -3 }, { 10031, 10, -4 }, { -6496, 10, -4 }, { 9235, 10, -4 }, { 977, 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 "004EB19200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 657578, 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 { 45694, 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 { "10074138 170 17759219818028794648", "10162869 55 18055923096633776281", "10369192 42 17273390947090536850", "107951 10 17472437911392924156", "10930396 42 17760041252457570098", "1100329 8 18411705417319608091", "11578080 2 17823115917726725012", "11963148 33 17546443840236561895", "12156800 1 15624013463357432496", "12160290 23 17622144790326465812", "12236239 1 18041004977652399270", "12553582 1 18410006598529104735", "12633257 1 18341909459055425843", "12788726 201 18044943368189108930", "13004483 165 18118114767220741018", "13140716 1 18268144258476026000", "133893 2 17978479225687112838", "13533116 47 18264772250199361435", "13540713 5 18057608862105309247", "13941206 138 17614291386865423708", "13955234 65 18192439790579936561", "14022347 108 18268167386954400262", "14178342 30 17984997990010694787", "14466204 15 18193840345514171137", "14787075 74 18186807971963908458", "14955137 171 18340781372240498831", "15042514 8 18122627150030124086", "15163728 17 11167652273867166050", "15475509 35 17605012441083019019", "15664445 248 18341628009732825574", "15927050 60 17835807769556793246", "17980427 23 17846487154145357789", "1813 80 18408600344884820538", "20028762 73 16108124421157345582", "20567600 347 17688306102604039736", "20600515 1 18129109917821614804", "21033648 29 17202753800809633387", "21421861 104 18338234989151542896", "21796203 349 18048355276960334986", "2255824 54 18263086667943715135", "2297311 6 18199477567378977310", "23366157 5 18190180276793821997", "23419403 2 16189096524617121087", "23559900 14 18201163234309330367", "25147074 1 18129667534116653463", "3411729 13 18199466739502400616", "345986 75 17751063718378892538", "350125 39 18340216258277473741", "394222 165 18124321767930915273", "43471831 8 17691681607543557671", "4409770 3 17683512944908918197", "5104073 3 18269853063635517307", "59554788 191 18339080393924906069", "7097593 13 18268136720591903362", "7364860 26 18270685405772605396", "90316 7 18193554467573489746", "9981440 41 17545598315144793465" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49279, 10, -2 }, { 83, 10, -1 }, { 494, 10, -2 }, { 131, 10, -2 }, { 385, 10, -2 }, { 584, 10, -2 }, { -12, 10, -2 }, { -82, 10, -1 }, { -178, 10, -2 }, { -425, 10, -2 }, { -16, 10, -2 }, { -96, 10, -2 }, { 6, 10, -2 }, { -123, 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 { 1062492, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2673, 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, 6, 4, 9, 3, 8, 2, 7, 10, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.57", "11 0.37", "12 0.37", "13 0.11", "14 0.11", "18 0.47", "19 0.47", "2 -0.57", "20 0.09", "21 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.87", "37 0.4", "4 -0.84", "48 0.15", "49 0.15", "5 0.37", "50 0.15", "51 0.15" } }, { 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 { 54, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "6 13 14 18 19 20 21 rings", "6 20 21 22 23 24 25 rings", "6 4 11 12 15 16 17 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, 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 } } }