PC-Compounds ::= { { id { id cid 8413 }, 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 { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 11, 29, 30, 12, 31, 32, 4, 7, 9, 8, 10, 7, 11, 15, 8, 12, 16, 17, 18, 13, 19, 14, 20, 13, 14, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 49223, 10, -4 }, { -49224, 10, -4 }, { 7229, 10, -4 }, { -723, 10, -3 }, { 28252, 10, -4 }, { -28252, 10, -4 }, { 14311, 10, -4 }, { -14311, 10, -4 }, { 1409, 10, -3 }, { -1409, 10, -3 }, { 35112, 10, -4 }, { -35112, 10, -4 }, { 28031, 10, -4 }, { -2803, 10, -3 }, { 35592, 10, -4 }, { -35591, 10, -4 }, { 925, 10, -3 }, { -925, 10, -3 }, { 9, 10, -1 }, { -9001, 10, -4 }, { 33255, 10, -4 }, { -33254, 10, -4 }, { 42097, 10, -4 }, { 41606, 10, -4 }, { 28752, 10, -4 }, { -41606, 10, -4 }, { -28752, 10, -4 }, { -42096, 10, -4 }, { 54626, 10, -4 }, { 54021, 10, -4 }, { -54626, 10, -4 }, { -54021, 10, -4 } }, y { { 3209, 10, -4 }, { 3209, 10, -4 }, { 3002, 10, -4 }, { 3002, 10, -4 }, { -8651, 10, -4 }, { -8651, 10, -4 }, { -866, 10, -3 }, { -866, 10, -3 }, { 14674, 10, -4 }, { 14674, 10, -4 }, { 302, 10, -3 }, { 302, 10, -3 }, { 14683, 10, -4 }, { 14682, 10, -4 }, { -21277, 10, -4 }, { -21277, 10, -4 }, { -17809, 10, -4 }, { -17808, 10, -4 }, { 23905, 10, -4 }, { 23905, 10, -4 }, { 23826, 10, -4 }, { 23826, 10, -4 }, { -19862, 10, -4 }, { -24472, 10, -4 }, { -29497, 10, -4 }, { -24471, 10, -4 }, { -29497, 10, -4 }, { -19863, 10, -4 }, { -5073, 10, -4 }, { 11774, 10, -4 }, { -5071, 10, -4 }, { 11776, 10, -4 } }, z { { 169, 10, -3 }, { -1691, 10, -4 }, { 244, 10, -4 }, { -243, 10, -4 }, { -2195, 10, -4 }, { 2195, 10, -4 }, { -2655, 10, -4 }, { 2655, 10, -4 }, { 3604, 10, -4 }, { -3604, 10, -4 }, { 1165, 10, -4 }, { -1164, 10, -4 }, { 4064, 10, -4 }, { -4064, 10, -4 }, { -5354, 10, -4 }, { 5354, 10, -4 }, { -5628, 10, -4 }, { 5627, 10, -4 }, { 6237, 10, -4 }, { -6238, 10, -4 }, { 6763, 10, -4 }, { -6763, 10, -4 }, { -14048, 10, -4 }, { 3221, 10, -4 }, { -7737, 10, -4 }, { -3221, 10, -4 }, { 7736, 10, -4 }, { 14049, 10, -4 }, { -383, 10, -4 }, { 4131, 10, -4 }, { 387, 10, -4 }, { -4128, 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 "000020DD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 740782, 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 { 30446, 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 { "10608611 8 18410851062082157377", "10616163 171 18339081595946510647", "1100329 8 14447408963144768907", "11132069 177 18334010610001637897", "11471102 20 18343017783502282476", "11615757 297 17489872669278342816", "12032990 46 18410579482709616001", "12236239 1 15770056137723093669", "13296908 3 18410858758694914510", "14252887 29 17417820534803133636", "14866123 147 16902721047843973258", "15196674 1 18410575088958364519", "15219456 202 18412825789265404445", "15309172 13 17346321522151565015", "15375358 24 18410854364911689714", "15442244 35 18198063569196495208", "15536298 74 18413388713639042978", "15653759 3 18335140899074815785", "17804303 29 18337678507661293303", "17834074 16 18410576188469842886", "18175812 5 18411418444663004229", "18186145 218 18040431070830671703", "19141452 34 18341055202966446995", "200 152 17775279469927128189", "20201158 50 18412826875913287842", "20279233 1 18410577287981399202", "20281475 54 18410583885051100911", "20510252 161 18340485552579376473", "20645477 56 18261108556911456949", "20645477 70 18130787807046743422", "21267235 1 18410582781244622755", "221490 88 18410300228679669666", "22485316 2 18410573985151697986", "22943178 12 18410569587104953025", "23402539 116 18041271153596288190", "23402655 69 18271237231945547941", "23557571 272 18040429967251287724", "23559900 14 18410290268734756822", "26918003 58 18341891896116358072", "2748010 2 18410289215956014597", "2871803 45 18261668259637591227", "3545911 37 18410856559655815228", "4214541 1 18410011005270642665", "474 4 15793154777416871260", "5104073 3 18412262809284155746", "69090 78 18341607123106027831", "7364860 26 18264773344841203812", "77779 3 18410857654856560484", "8809292 202 18334862705590535779", "9709674 26 18408889567745455219" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31931, 10, -2 }, { 882, 10, -2 }, { 197, 10, -2 }, { 7, 10, -1 }, { 0, 10, 0 }, { 55, 10, -2 }, { 0, 10, 0 }, { 14, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 3, 10, -2 }, { 98, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 69158, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1764, 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, 4, 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 { "24", "1 -0.9", "10 -0.15", "11 0.1", "12 0.1", "13 -0.15", "14 -0.15", "15 0.14", "16 0.14", "17 0.15", "18 0.15", "19 0.15", "2 -0.9", "20 0.15", "21 0.15", "22 0.15", "29 0.4", "30 0.4", "31 0.4", "32 0.4", "5 -0.14", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 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 { "6", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "6 3 5 7 9 11 13 rings", "6 4 6 8 10 12 14 rings" } } }, count { heavy-atom 16, 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 } } }