PC-Compounds ::= { { id { id cid 7084 }, 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 }, element { s, 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, h, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 5, 8, 9, 18, 19, 6, 7, 13, 34, 35, 6, 10, 15, 8, 12, 14, 10, 16, 20, 12, 13, 17, 21, 14, 22, 16, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, 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, 33, 34, 35 }, conformers { { x { { 1499, 10, -4 }, { -47054, 10, -4 }, { 4575, 10, -4 }, { 52783, 10, -4 }, { -10936, 10, -4 }, { -7298, 10, -4 }, { 16187, 10, -4 }, { 1629, 10, -3 }, { -34806, 10, -4 }, { -2377, 10, -3 }, { 4058, 10, -3 }, { 28437, 10, -4 }, { 40641, 10, -4 }, { 28565, 10, -4 }, { -18657, 10, -4 }, { -31423, 10, -4 }, { 53306, 10, -4 }, { -50655, 10, -4 }, { -58265, 10, -4 }, { -26044, 10, -4 }, { 28365, 10, -4 }, { 28727, 10, -4 }, { -16193, 10, -4 }, { -39067, 10, -4 }, { 5921, 10, -3 }, { 59209, 10, -4 }, { 51456, 10, -4 }, { -46719, 10, -4 }, { -46703, 10, -4 }, { -61532, 10, -4 }, { -57694, 10, -4 }, { -57691, 10, -4 }, { -67823, 10, -4 }, { 61678, 10, -4 }, { 52605, 10, -4 } }, y { { -17693, 10, -4 }, { -3712, 10, -4 }, { 13864, 10, -4 }, { -15001, 10, -4 }, { -5776, 10, -4 }, { 8671, 10, -4 }, { 6051, 10, -4 }, { -7926, 10, -4 }, { 148, 10, -4 }, { -9649, 10, -4 }, { 6083, 10, -4 }, { 1293, 10, -3 }, { -78, 10, -2 }, { -14767, 10, -4 }, { 18311, 10, -4 }, { 14456, 10, -4 }, { 139, 10, -2 }, { -18123, 10, -4 }, { 6034, 10, -4 }, { -2026, 10, -3 }, { 23821, 10, -4 }, { -2566, 10, -3 }, { 28886, 10, -4 }, { 2213, 10, -3 }, { 11636, 10, -4 }, { 11631, 10, -4 }, { 24699, 10, -4 }, { -22786, 10, -4 }, { -22784, 10, -4 }, { -19245, 10, -4 }, { 12123, 10, -4 }, { 1212, 10, -3 }, { 724, 10, -4 }, { -1021, 10, -3 }, { -25115, 10, -4 } }, z { { 14, 10, -4 }, { -6, 10, -4 }, { 5, 10, -4 }, { -1, 10, -4 }, { 6, 10, -4 }, { 5, 10, -4 }, { 2, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -6, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { 1, 10, -4 }, { 8, 10, -4 }, { 1, 10, -4 }, { -9, 10, -4 }, { -12, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { -5, 10, -4 }, { 4, 10, -4 }, { 12, 10, -4 }, { 1, 10, -4 }, { 8932, 10, -4 }, { -895, 10, -3 }, { -12, 10, -4 }, { 9067, 10, -4 }, { -9084, 10, -4 }, { -23, 10, -4 }, { -9072, 10, -4 }, { 9068, 10, -4 }, { -3, 10, -4 }, { -14, 10, -4 }, { -6, 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 "00001BAC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 755437, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30484, 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 { "11471102 20 18410573994247813926", "11578080 2 16735786733037332071", "11806522 49 18408886252146279477", "12107183 9 17690280408838774955", "12236239 1 18131633383191237719", "12403259 226 18410285896115703796", "12403259 415 18334569118658578356", "13167823 11 18411980251938872750", "13288520 33 18412264999738581383", "13533116 47 17917993845908846658", "13862211 1 18411978083402673791", "14341114 176 18408328782581670875", "14787075 74 18411136969554353259", "15196674 1 18410573976566817284", "15536298 74 18413388722598054284", "17492 89 18339360738782652034", "17834072 33 18412825802166137190", "18522853 276 18412263930439554081", "19141452 34 18343584066703967911", "200 152 18201999936993655057", "20261772 1 18059854008365871639", "20510252 161 18271808986386708361", "20645477 70 18341333306256641494", "21267235 1 18411144602049108038", "21652331 79 18410292514570123004", "23402539 116 18412538825879782415", "23402655 69 18343018895534795901", "23559900 14 18339919415206268600", "2871803 45 18333446525860274403", "3004659 81 18334014965578407022", "335352 9 18410855442985450174", "34934 24 18410851096541927658", "350125 39 18411138039086073512", "351380 180 18409166623179251547", "3545911 37 18410575111113566100", "4073 2 18041285451526878699", "4214541 1 18410293571327412481", "4340502 62 16515684446335843026", "4463277 17 18410857655473823433", "474 4 17531535398934387508", "474229 33 18412262856497373982", "5104073 3 18411981330107585712", "542803 24 17131837564170270281", "59755656 215 18337392630364599687", "69090 78 18342173379683217494", "7495541 125 17703503380556174938", "77779 3 18411419488245117856", "9709674 26 18410581668985613454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 37992, 10, -2 }, { 1217, 10, -2 }, { 201, 10, -2 }, { 61, 10, -2 }, { 23, 10, -1 }, { 14, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { -1, 10, -2 }, { -13, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 813209, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2124, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1 } } } } }, 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 -0.2", "10 -0.14", "11 -0.14", "12 -0.15", "13 0.1", "14 -0.15", "15 -0.14", "16 -0.14", "17 0.14", "18 0.35", "19 0.35", "2 -0.09", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.63", "34 0.4", "35 0.4", "4 -0.9", "5 0.12", "6 0.42", "7 0.18", "8 0.1", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 0, 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 { "6", "1 3 acceptor", "1 4 cation", "1 4 donor", "6 1 3 5 6 7 8 rings", "6 5 6 9 10 15 16 rings", "6 7 8 11 12 13 14 rings" } } }, count { heavy-atom 19, 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 } } }