PC-Compounds ::= { { id { id cid 6734 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { 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, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12 }, aid2 { 4, 5, 6, 3, 4, 13, 14, 5, 15, 16, 7, 8, 9, 10, 11, 17, 12, 18, 11, 19, 12, 20, 21, 22 }, order { single, single, double, single, single, single, single, single, single, single, double, double, 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, 22 }, conformers { { x { { 0, 10, 0 }, { 7768, 10, -4 }, { -7766, 10, -4 }, { 11255, 10, -4 }, { -11254, 10, -4 }, { 0, 10, 0 }, { 23684, 10, -4 }, { -23683, 10, -4 }, { 12633, 10, -4 }, { -12635, 10, -4 }, { 24332, 10, -4 }, { -24334, 10, -4 }, { 11648, 10, -4 }, { 11663, 10, -4 }, { -11646, 10, -4 }, { -11661, 10, -4 }, { 32796, 10, -4 }, { -32795, 10, -4 }, { 13463, 10, -4 }, { -13466, 10, -4 }, { 34037, 10, -4 }, { -34039, 10, -4 } }, y { { -1257, 10, -4 }, { -23652, 10, -4 }, { -23653, 10, -4 }, { -9065, 10, -4 }, { -9065, 10, -4 }, { 12707, 10, -4 }, { -2973, 10, -4 }, { -2975, 10, -4 }, { 18908, 10, -4 }, { 18906, 10, -4 }, { 11061, 10, -4 }, { 11059, 10, -4 }, { -28631, 10, -4 }, { -28645, 10, -4 }, { -28632, 10, -4 }, { -28647, 10, -4 }, { -8864, 10, -4 }, { -8867, 10, -4 }, { 29744, 10, -4 }, { 29743, 10, -4 }, { 15961, 10, -4 }, { 15958, 10, -4 } }, z { { -1, 10, -4 }, { -5, 10, -4 }, { 6, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -8951, 10, -4 }, { 8926, 10, -4 }, { 8952, 10, -4 }, { -8925, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001A4E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 416952, 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 { 15429, 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 { "10967382 1 18410573950886677793", "12423570 1 9618655224494687791", "13380535 76 18410568491888454946", "16945 1 18410573985151477124", "193761 8 18410855460133845799", "20871998 184 17911808182163461598", "21040471 1 18410575132097753152", "2334 1 17978228597022823911", "23463225 33 18190457165167479626", "23552423 10 18120377553513296383", "23559900 14 18271255950420086180", "241688 4 16897646784211423306", "2748010 2 18122627424738966199", "2897 32 18410012104655592036", "5084963 1 18131070432789410657", "528886 8 18411132575739525385", "63268167 104 18123753054226561961", "66348 1 18410012096060259193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24695, 10, -2 }, { 312, 10, -2 }, { 264, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 0, 10, 0 }, { -89, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 563401, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 117, 10, 0 } } } } }, 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 { "16", "10 -0.15", "11 -0.15", "12 -0.15", "17 0.15", "18 0.15", "19 0.15", "2 0.14", "20 0.15", "21 0.15", "22 0.15", "3 0.14", "4 -0.14", "5 -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 { 4, 10, -1 } }, { 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 { "3", "5 1 2 3 4 5 rings", "6 1 4 6 7 9 11 rings", "6 1 5 6 8 10 12 rings" } } }, count { heavy-atom 12, 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 } } }