PC-Compounds ::= { { id { id cid 9215 }, 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 }, element { n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14 }, aid2 { 4, 5, 4, 6, 7, 5, 6, 8, 9, 10, 15, 11, 16, 12, 17, 13, 18, 14, 19, 13, 20, 14, 21, 22, 23 }, order { double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 0, 10, 0 }, { -12147, 10, -4 }, { 12147, 10, -4 }, { -11671, 10, -4 }, { 11671, 10, -4 }, { 0, 10, 0 }, { -245, 10, -2 }, { 245, 10, -2 }, { -23731, 10, -4 }, { 23731, 10, -4 }, { -36415, 10, -4 }, { 36416, 10, -4 }, { -36026, 10, -4 }, { 36025, 10, -4 }, { 0, 10, 0 }, { -249, 10, -2 }, { 24901, 10, -4 }, { -23692, 10, -4 }, { 2369, 10, -3 }, { -4594, 10, -3 }, { 45941, 10, -4 }, { -45265, 10, -4 }, { 45265, 10, -4 } }, y { { 13612, 10, -4 }, { -7157, 10, -4 }, { -7158, 10, -4 }, { 6886, 10, -4 }, { 6886, 10, -4 }, { -14089, 10, -4 }, { -13867, 10, -4 }, { -13867, 10, -4 }, { 13844, 10, -4 }, { 13845, 10, -4 }, { -6676, 10, -4 }, { -6676, 10, -4 }, { 7208, 10, -4 }, { 7209, 10, -4 }, { -24982, 10, -4 }, { -24737, 10, -4 }, { -24737, 10, -4 }, { 24729, 10, -4 }, { 2473, 10, -3 }, { -11883, 10, -4 }, { -11882, 10, -4 }, { 12917, 10, -4 }, { 12918, 10, -4 } }, z { { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 0, 10, 0 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { 2, 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 "000023FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 442008, 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 { 20358, 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 18410852165888655012", "10967382 1 18410575063235832134", "11132069 177 18411694391826809816", "11471102 20 18410288112223181582", "12032990 46 18410580586516373475", "13221675 6 18410573985156888290", "13296908 3 18410576184174914563", "13380535 76 18410573989446827687", "14144814 61 18410573976566804442", "14325111 11 18410855464428566240", "15196674 1 18410855460128174791", "15219456 202 18411699885058300279", "15309172 13 18271815622322131475", "15442244 35 18194965141108048874", "15536298 74 18342738516244204962", "15775835 57 18410860957686359140", "16945 1 18410575084663124390", "17844478 74 18040721355049070061", "18186145 218 18186518778535139502", "18522853 276 18413668015235701496", "200 152 18059846286436192303", "20201158 50 18411700967390299203", "20510252 161 18272934903573556081", "20645477 70 18340483378993517943", "21267235 1 18410583880756529863", "21501502 16 18410856563934769863", "21501925 9 18409719664996581482", "2334 1 18410575119022817287", "23402539 116 18271515451057038166", "23402655 69 18341325613600871373", "23463225 33 18408603647630034772", "23559900 14 18341890750140967474", "2748010 2 18410575088958052879", "3312278 4 18412266150821419825", "335352 9 18050285873227904118", "474 4 16951980668076064612", "5104073 3 18410856568229731659", "528886 8 18411132537095362746", "53812653 166 18343297098026229344", "57096353 35 18338797939109972743", "69090 78 18343297072361913999", "7364860 26 18343865502941407750", "8809292 202 18261116300246959355", "9709674 26 18411423924925716454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 28313, 10, -2 }, { 653, 10, -2 }, { 17, 10, -1 }, { 61, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -11, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 643607, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1468, 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 { "21", "1 -0.62", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "4 0.31", "5 0.31", "6 -0.15", "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 { 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 { "4", "1 1 acceptor", "6 1 2 3 4 5 6 rings", "6 2 4 7 9 11 13 rings", "6 3 5 8 10 12 14 rings" } } }, count { heavy-atom 14, 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 } } }