PC-Compounds ::= { { id { id cid 69450334 }, 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, n, n, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 14, 12, 13, 15, 17, 20, 16, 14, 16, 27, 15, 28, 29, 9, 10, 11, 12, 21, 22, 13, 14, 15, 23, 24, 25, 26, 17, 18, 19, 30, 20, 31, 32 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { -8753, 10, -4 }, { -48381, 10, -4 }, { -9221, 10, -4 }, { 37175, 10, -4 }, { 18923, 10, -4 }, { 10897, 10, -4 }, { -9207, 10, -4 }, { -25707, 10, -4 }, { -39052, 10, -4 }, { -24819, 10, -4 }, { -12842, 10, -4 }, { -49914, 10, -4 }, { -36582, 10, -4 }, { -2717, 10, -4 }, { -10296, 10, -4 }, { 20884, 10, -4 }, { 34975, 10, -4 }, { 46902, 10, -4 }, { 57083, 10, -4 }, { 50652, 10, -4 }, { -41029, 10, -4 }, { -39233, 10, -4 }, { -59812, 10, -4 }, { -49548, 10, -4 }, { -38037, 10, -4 }, { -3548, 10, -3 }, { 14189, 10, -4 }, { -10105, 10, -4 }, { -748, 10, -3 }, { 48158, 10, -4 }, { 6777, 10, -3 }, { 54049, 10, -4 } }, y { { -1729, 10, -3 }, { -13486, 10, -4 }, { 28781, 10, -4 }, { 826, 10, -3 }, { -21988, 10, -4 }, { 177, 10, -4 }, { 28889, 10, -4 }, { 2018, 10, -4 }, { 871, 10, -3 }, { -11749, 10, -4 }, { 8123, 10, -4 }, { -1364, 10, -4 }, { -20923, 10, -4 }, { -1241, 10, -4 }, { 22308, 10, -4 }, { -9884, 10, -4 }, { -5151, 10, -4 }, { -12004, 10, -4 }, { -2173, 10, -4 }, { 9987, 10, -4 }, { 12345, 10, -4 }, { 17298, 10, -4 }, { 2767, 10, -4 }, { -3693, 10, -4 }, { -25204, 10, -4 }, { -29081, 10, -4 }, { 9806, 10, -4 }, { 23971, 10, -4 }, { 38877, 10, -4 }, { -22738, 10, -4 }, { -375, 10, -3 }, { 20241, 10, -4 } }, z { { 209, 10, -4 }, { 3473, 10, -4 }, { -10777, 10, -4 }, { -1, 10, -3 }, { -19, 10, -3 }, { 197, 10, -4 }, { 12155, 10, -4 }, { -103, 10, -4 }, { -93, 10, -4 }, { 89, 10, -4 }, { -59, 10, -4 }, { -4084, 10, -4 }, { -176, 10, -4 }, { 103, 10, -4 }, { -131, 10, -4 }, { 53, 10, -4 }, { -67, 10, -4 }, { -215, 10, -4 }, { -251, 10, -4 }, { -124, 10, -4 }, { 10066, 10, -4 }, { -6881, 10, -4 }, { -1896, 10, -4 }, { -14798, 10, -4 }, { -10154, 10, -4 }, { 7033, 10, -4 }, { 246, 10, -4 }, { 20989, 10, -4 }, { 12586, 10, -4 }, { -285, 10, -4 }, { -357, 10, -4 }, { -97, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0423BA5E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 472505, 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 { 45735, 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 { "10090160 65 18114178657369791686", "10498660 4 18409166584709194758", "10670039 82 18262254244207172332", "10906281 52 18271822181232837269", "11045515 52 17967530181544954525", "12107183 9 17543062390976838954", "12166972 35 17676209091572046548", "12236239 1 17749388165520851578", "12516196 113 18272367607418958555", "12788726 201 18335977567399513409", "13214271 11 18413669119443366271", "13533116 47 17531237310897699346", "13862211 1 18411132562918355647", "14341114 176 18409453557729444830", "14787075 74 18334575793026985779", "15196674 1 18410293618608781126", "15927050 60 17334217222148723684", "167882 2 17679313124044922164", "17349148 13 17530971271864300366", "17492 89 18265894662250238562", "18769570 83 16081358606359752869", "192875 21 17530973488109682060", "200 152 18411135839888361439", "20510252 161 18340769230377872617", "21029758 11 18341609348030845441", "21029758 27 18335142037758100919", "21267235 1 18409456911571609619", "21623110 236 18339932605066795344", "21652331 79 18410009940514125844", "221357 26 18201442459181957772", "2297311 6 18343312457040094534", "23352939 185 18131354136880834128", "23402539 116 18410851079288264214", "23557571 272 18342182141611414062", "23558518 356 18119824511896472194", "23559900 14 18411412930062256528", "23622692 118 17914044567994188775", "2871803 45 18408601440217557994", "34934 24 18409162191316730223", "350125 39 18411136948871021728", "351380 180 18408884040755184210", "3545911 37 18409449181168319734", "4214541 1 18410573955097229582", "474 4 17676496072791639292", "474229 33 18411418423346825870", "5104073 3 18411136909715150570", "5283173 99 18114733837912049837", "5486654 2 18409171042996336126", "58051976 378 18342175518993798918", "59755656 215 18342463604315769918", "68521 5 18409167692832024989", "9709674 26 18269560433721487454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 382, 10, 0 }, { 1127, 10, -2 }, { 258, 10, -2 }, { 71, 10, -2 }, { 9, 10, 0 }, { 135, 10, -2 }, { 2, 10, -2 }, { -248, 10, -2 }, { -31, 10, -2 }, { -137, 10, -2 }, { 9, 10, -2 }, { -17, 10, -2 }, { 28, 10, -2 }, { 7, 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 { 81991, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2124, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 16, 29, 32, 5, 10, 26, 22, 24, 8, 21, 35, 28, 13, 30, 41, 4, 34, 31, 15, 23, 20, 25, 19, 7, 27, 38, 11, 39, 17, 6, 12, 14, 18, 37, 9, 33, 40, 36, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.08", "10 -0.14", "11 -0.09", "12 0.28", "13 0.46", "14 0.1", "15 0.72", "16 0.71", "17 0.05", "18 -0.15", "19 -0.15", "2 -0.56", "20 -0.01", "27 0.37", "28 0.37", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 -0.28", "5 -0.57", "6 -0.49", "7 -0.8", "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 { 48, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "5 1 8 10 11 14 rings", "5 4 17 18 19 20 rings", "6 2 8 9 10 12 13 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 7 } } }