PC-Compounds ::= { { id { id cid 568 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 4, 5, 3, 4, 6, 5, 7, 8, 9, 10, 14, 11, 15, 12, 16, 13, 17, 12, 18, 13, 19, 20, 21 }, order { single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 1, 10, -4 }, { 7128, 10, -4 }, { -7128, 10, -4 }, { 10961, 10, -4 }, { -10961, 10, -4 }, { 17187, 10, -4 }, { -17187, 10, -4 }, { 24208, 10, -4 }, { -24208, 10, -4 }, { 30601, 10, -4 }, { -30601, 10, -4 }, { 34022, 10, -4 }, { -34023, 10, -4 }, { 14691, 10, -4 }, { -14692, 10, -4 }, { 26788, 10, -4 }, { -26788, 10, -4 }, { 38453, 10, -4 }, { -38454, 10, -4 }, { 44511, 10, -4 }, { -44512, 10, -4 } }, y { { -16238, 10, -4 }, { 5224, 10, -4 }, { 5225, 10, -4 }, { -8151, 10, -4 }, { -8151, 10, -4 }, { 15064, 10, -4 }, { 15065, 10, -4 }, { -12488, 10, -4 }, { -12489, 10, -4 }, { 11005, 10, -4 }, { 11005, 10, -4 }, { -2535, 10, -4 }, { -2536, 10, -4 }, { 25632, 10, -4 }, { 25634, 10, -4 }, { -23012, 10, -4 }, { -23013, 10, -4 }, { 18522, 10, -4 }, { 18522, 10, -4 }, { -5395, 10, -4 }, { -5395, 10, -4 } }, z { { 3, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { 2, 10, -4 }, { 3, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { 0, 10, 0 }, { -3, 10, -4 }, { -7, 10, -4 }, { -3, 10, -4 }, { 5, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { -11, 10, -4 }, { -5, 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 "0000023800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 274531, 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 { 20499, 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 18410570686617042016", "10967382 1 18410575076083732807", "11132069 177 18411975866814186912", "11471102 20 18411413999197688549", "12032990 46 18410581686028033731", "12491281 212 18339936925835127937", "13380535 76 18410854364911865091", "14144814 61 18410292501642880288", "14325111 11 18410855468723566016", "15219456 202 18411702084092105325", "15442244 35 18194964037306644106", "15536298 74 18343301466313657826", "15775835 57 18410580586516418949", "16945 1 18410573985151561575", "17844478 74 18187374237547387297", "18186145 218 18342462499764992580", "193761 8 17257653318226783174", "19973954 147 18410857659151605729", "200 152 18131338722802065749", "20201158 50 18412544292819294471", "20510252 161 18272373078938483097", "20871998 184 18129386054433720439", "21267235 1 18410583880756464903", "21501502 16 18410855464423129095", "2334 1 18410574015226791205", "23402539 116 18343290483528446365", "23402655 69 18269824351457149413", "23463225 33 18335700516376201978", "23552423 10 18333732450380840695", "23559900 14 18271244920691167262", "2748010 2 18410575088963347117", "5104073 3 18410575088958053721", "528886 8 18411131428999003648", "53812653 166 18343015614549274384", "57096353 35 18339079422702998269", "63268167 104 18411422778100383104", "6333449 129 18411416215685623797", "69090 78 18343295972897726519", "7364860 26 18270117903481125214", "8809292 202 18260835916160280387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26166, 10, -2 }, { 556, 10, -2 }, { 171, 10, -2 }, { 61, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 0, 10, 0 }, { 43, 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 { 596375, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1387, 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 { "19", "1 -0.28", "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", "4 0.14", "5 0.14", "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", "5 1 2 3 4 5 rings", "6 2 4 6 8 10 12 rings", "6 3 5 7 9 11 13 rings" } } }, count { heavy-atom 13, 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 } } }