PC-Compounds ::= { { id { id cid 6621435 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 3, 6, 11, 8, 21, 6, 8, 9, 11, 7, 9, 12, 10, 13, 15, 16, 14, 22, 17, 23, 17, 24, 18, 25, 19, 26, 27, 20, 28, 20, 29, 30 }, order { double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -1243, 10, -3 }, { -5616, 10, -4 }, { 7767, 10, -4 }, { 4307, 10, -4 }, { -28347, 10, -4 }, { -7728, 10, -4 }, { -20184, 10, -4 }, { 1326, 10, -3 }, { -30701, 10, -4 }, { 27572, 10, -4 }, { -1521, 10, -3 }, { -24042, 10, -4 }, { -44797, 10, -4 }, { -37001, 10, -4 }, { 32482, 10, -4 }, { 36478, 10, -4 }, { -47398, 10, -4 }, { 46239, 10, -4 }, { 50235, 10, -4 }, { 55114, 10, -4 }, { 11981, 10, -4 }, { -16372, 10, -4 }, { -52785, 10, -4 }, { -4, 10, 0 }, { 25805, 10, -4 }, { 33075, 10, -4 }, { -57666, 10, -4 }, { 50042, 10, -4 }, { 57152, 10, -4 }, { 65825, 10, -4 } }, y { { 33227, 10, -4 }, { 114, 10, -2 }, { 13526, 10, -4 }, { -8871, 10, -4 }, { 1673, 10, -3 }, { -2069, 10, -4 }, { -6887, 10, -4 }, { 883, 10, -4 }, { 3915, 10, -4 }, { -1515, 10, -4 }, { 21241, 10, -4 }, { -2078, 10, -3 }, { -1011, 10, -4 }, { -24183, 10, -4 }, { -14588, 10, -4 }, { 924, 10, -3 }, { -14158, 10, -4 }, { -16895, 10, -4 }, { 6932, 10, -4 }, { -6136, 10, -4 }, { 22706, 10, -4 }, { -2845, 10, -3 }, { 6319, 10, -4 }, { -34605, 10, -4 }, { -23163, 10, -4 }, { 1955, 10, -3 }, { -17672, 10, -4 }, { -27068, 10, -4 }, { 15305, 10, -4 }, { -7933, 10, -4 } }, z { { 0, 10, 0 }, { -1, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { 0, 10, 0 }, { -7, 10, -4 }, { -7, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { 2, 10, -4 }, { 6, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 11, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { 6, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 18, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { 19, 10, -4 }, { -4, 10, -4 }, { 4, 10, -4 }, { 9, 10, -4 }, { -3, 10, -4 }, { 4, 10, -4 }, { 1, 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 "006508FB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 686147, 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 { 45887, 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 18199734982459988504", "10319926 262 18197198284290838642", "10411042 1 18266459996100003751", "10616163 171 18411982429751510190", "11045515 52 18113334232487353901", "12107183 9 17687460162051801042", "12236239 1 17821729433521666590", "12403259 226 18412539899532416168", "12553582 1 18338784719428027627", "12788726 201 18334852788394680537", "13140716 1 18340494464546429185", "13167823 11 18408602544145654322", "13288520 33 18411983563390326055", "13544653 18 18334863860809962307", "138480 1 15240039439524909325", "13862211 1 18412260675155348951", "14508225 48 18337096952305711253", "14790565 3 17836088871109245673", "15042514 8 18410017607131067041", "15196674 1 18410575080378667622", "15352361 1 18410855498856928375", "17349148 13 17749108898473608474", "17492 89 18338516327212169146", "17804303 29 18342739628350720793", "17844677 252 18411989048638608352", "1813 80 17530965804143956348", "18927931 339 18411426098078727303", "19141452 34 18201722894508031727", "200 152 18334293192773988270", "20510252 161 18342739563820911497", "21236236 1 18342738477816638521", "21267235 1 18409456902870885763", "221490 88 18046351004923079867", "2297311 6 18341623615548238574", "23402539 116 18342733023091920463", "23557571 272 18272658922039299860", "23559900 14 18411692210210595120", "23845131 108 17476657382023379105", "2871803 45 18334853922567161602", "3004659 81 18186516627015103878", "335352 9 18410573999038647285", "350125 39 18412262865926091544", "4214541 1 18410575046346028836", "474 4 17313677061369073996", "5104073 3 18343015550504398266", "5283173 99 18187633674999780645", "559249 180 18189892011769514266", "67856867 119 18189055455546626804", "7495541 125 17989201577672104562", "77779 3 18411138013727239174", "9709674 26 18270966713520125726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3858, 10, -1 }, { 1108, 10, -2 }, { 256, 10, -2 }, { 59, 10, -2 }, { 789, 10, -2 }, { 1, 10, 0 }, { 0, 10, 0 }, { -458, 10, -2 }, { 0, 10, 0 }, { -189, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 874146, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2008, 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 "2010.05.05" }, value ivec { 1, 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 { "30", "1 -0.57", "10 0.09", "11 0.84", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.15", "20 -0.15", "21 0.4", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.47", "30 0.15", "4 -0.62", "5 -0.66", "6 0.28", "7 0.01", "8 0.41", "9 0.42" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 3 donor", "1 5 acceptor", "1 5 donor", "3 3 4 8 cation", "5 2 3 4 6 8 rings", "6 10 15 16 18 19 20 rings", "6 2 5 6 7 9 11 rings", "6 7 9 12 13 14 17 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 4 } } }