PC-Compounds ::= { { id { id cid 7528 }, 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, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9 }, aid2 { 4, 5, 4, 6, 9, 21, 7, 8, 6, 9, 10, 11, 12, 15, 16, 17, 18, 19, 20, 13, 14 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 9, below 10, parity any, type tetrahedral } }, 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 { { 973, 10, -4 }, { -12179, 10, -4 }, { 29386, 10, -4 }, { -12461, 10, -4 }, { 922, 10, -3 }, { 129, 10, -3 }, { -19322, 10, -4 }, { -19831, 10, -4 }, { 22924, 10, -4 }, { 9955, 10, -4 }, { 2028, 10, -4 }, { 3995, 10, -4 }, { 22277, 10, -4 }, { 29121, 10, -4 }, { -13949, 10, -4 }, { -19502, 10, -4 }, { -29563, 10, -4 }, { -14757, 10, -4 }, { -3006, 10, -3 }, { -20119, 10, -4 }, { 2374, 10, -3 } }, y { { 7291, 10, -4 }, { -11619, 10, -4 }, { 9306, 10, -4 }, { 2396, 10, -4 }, { -317, 10, -3 }, { -15628, 10, -4 }, { 983, 10, -3 }, { 4431, 10, -4 }, { -2836, 10, -4 }, { -1536, 10, -4 }, { -18527, 10, -4 }, { -24159, 10, -4 }, { -3201, 10, -4 }, { -11162, 10, -4 }, { 8239, 10, -4 }, { 20623, 10, -4 }, { 6251, 10, -4 }, { -918, 10, -4 }, { 559, 10, -4 }, { 15013, 10, -4 }, { 16615, 10, -4 } }, z { { -1737, 10, -4 }, { 2899, 10, -4 }, { 573, 10, -4 }, { -272, 10, -4 }, { 3471, 10, -4 }, { 345, 10, -4 }, { 11118, 10, -4 }, { -13449, 10, -4 }, { -2947, 10, -4 }, { 14295, 10, -4 }, { -10197, 10, -4 }, { 6621, 10, -4 }, { -13871, 10, -4 }, { 51, 10, -3 }, { 20538, 10, -4 }, { 9284, 10, -4 }, { 12604, 10, -4 }, { -21559, 10, -4 }, { -12923, 10, -4 }, { -16252, 10, -4 }, { -2472, 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 "00001D6800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 202474, 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 { 30489, 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 16951430795875689209", "12423570 1 10934480900575498307", "12897270 3 16916770916439560364", "12932764 1 17821731632956268330", "13024252 1 14996275959273101667", "14390081 3 18131350825814385336", "15310529 11 16845574209983458572", "20645464 45 18341618131107044906", "21040471 1 18408887300086729138", "23235685 24 18411702066975650217", "23552423 10 17915459389490852199", "24536 1 18272083877194092346", "29004967 10 16225775098843606000", "3248919 1 18273212002310582694", "369184 2 17095517422366168616", "5084963 1 18113622312954414506" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16761, 10, -2 }, { 336, 10, -2 }, { 129, 10, -2 }, { 99, 10, -2 }, { 178, 10, -2 }, { 34, 10, -2 }, { 15, 10, -2 }, { -12, 10, -1 }, { 26, 10, -2 }, { 7, 10, -2 }, { -17, 10, -2 }, { -7, 10, -1 }, { -16, 10, -2 }, { -12, 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 { 327599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1033, 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, 6, 4, 5, 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 { "8", "1 -0.56", "2 -0.56", "21 0.4", "3 -0.68", "4 0.56", "5 0.28", "6 0.28", "9 0.28" } }, { 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 { 2, 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "3 4 7 8 hydrophobe", "5 1 2 4 5 6 rings" } } }, count { heavy-atom 9, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }