PC-Compounds ::= { { id { id cid 12752 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, element { si, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7 }, aid2 { 2, 10, 11, 12, 3, 4, 5, 8, 6, 9, 7, 13, 7, 14, 15 }, order { single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 2793, 10, -3 }, { 9294, 10, -4 }, { 232, 10, -3 }, { 2319, 10, -4 }, { -11629, 10, -4 }, { -11631, 10, -4 }, { -18603, 10, -4 }, { 7513, 10, -4 }, { 751, 10, -3 }, { 33089, 10, -4 }, { 33084, 10, -4 }, { 32952, 10, -4 }, { -17062, 10, -4 }, { -17066, 10, -4 }, { -29464, 10, -4 } }, y { { -1, 10, -4 }, { 2, 10, -4 }, { -12079, 10, -4 }, { 12082, 10, -4 }, { -12081, 10, -4 }, { 1208, 10, -3 }, { -2, 10, -4 }, { -21636, 10, -4 }, { 2164, 10, -3 }, { 12078, 10, -4 }, { -12051, 10, -4 }, { -34, 10, -4 }, { -21485, 10, -4 }, { 21483, 10, -4 }, { -3, 10, -4 } }, z { { -3, 10, -4 }, { 3, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 6938, 10, -4 }, { 6993, 10, -4 }, { -13979, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { -4, 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 "000031D000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 160026, 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 { 5074, 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 { "10857977 72 18340476880834092904", "16714656 1 18410577288223940414", "18185500 45 18334855064843488658", "20645464 45 17917137369410959850", "21040471 1 18266741277196115392", "23235685 24 18339358569786516765", "23552423 10 18260269642376775926", "29004967 10 17845940727210711568", "369184 2 18411975862893577554", "5084963 1 18343302552655586208" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16227, 10, -2 }, { 337, 10, -2 }, { 143, 10, -2 }, { 69, 10, -2 }, { 213, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -38, 10, -2 }, { 0, 10, 0 }, { 19, 10, -2 }, { 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 { 314464, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1015, 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 { "15", "1 0.82", "10 -0.2", "11 -0.2", "12 -0.2", "13 0.15", "14 0.15", "15 0.15", "2 -0.22", "3 -0.15", "4 -0.15", "5 -0.15", "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 { "1", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 7, 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 } } }