PC-Compounds ::= { { id { id cid 10757 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { cl, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10 }, aid2 { 10, 6, 4, 5, 6, 7, 11, 8, 12, 10, 9, 13, 9, 14, 15, 16, 17 }, order { single, double, double, single, single, single, single, double, single, single, double, single, single, 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, 16, 17 }, conformers { { x { { 39276, 10, -4 }, { 17684, 10, -4 }, { -1519, 10, -4 }, { -6784, 10, -4 }, { -10072, 10, -4 }, { 12887, 10, -4 }, { -20603, 10, -4 }, { -23892, 10, -4 }, { -29156, 10, -4 }, { 2218, 10, -3 }, { -519, 10, -4 }, { -6227, 10, -4 }, { -2471, 10, -3 }, { -30555, 10, -4 }, { -39916, 10, -4 }, { 20414, 10, -4 }, { 20607, 10, -4 } }, y { { 4263, 10, -4 }, { -14657, 10, -4 }, { -1153, 10, -4 }, { 11763, 10, -4 }, { -12171, 10, -4 }, { -3136, 10, -4 }, { 13663, 10, -4 }, { -10272, 10, -4 }, { 2645, 10, -4 }, { 9054, 10, -4 }, { 20626, 10, -4 }, { -22336, 10, -4 }, { 23718, 10, -4 }, { -18849, 10, -4 }, { 4123, 10, -4 }, { 15124, 10, -4 }, { 14895, 10, -4 } }, z { { -174, 10, -4 }, { 64, 10, -4 }, { 24, 10, -4 }, { 3, 10, -3 }, { -16, 10, -4 }, { 62, 10, -4 }, { -3, 10, -4 }, { -51, 10, -4 }, { -44, 10, -4 }, { 109, 10, -4 }, { 72, 10, -4 }, { -22, 10, -4 }, { 5, 10, -4 }, { -82, 10, -4 }, { -7, 10, -3 }, { -8806, 10, -4 }, { 9211, 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 "00002A0500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 249824, 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 { 10148, 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 18339071709094760585", "11062470 55 15936403455270753764", "12897270 3 18411981390215904548", "12932764 1 17489296499505319874", "13024252 1 16081085991742141873", "13380535 76 18410291406611199754", "14325111 11 18410575098033426880", "14390081 3 18341892995759990840", "15775835 57 18410016498396670809", "16945 1 18410855503294190537", "19973954 147 18339645538015823489", "20201158 50 18412824694085680194", "20645464 45 18202569479257593655", "20871998 184 18201162164831117623", "21040471 1 18338797789092104353", "23235685 24 18410287012706460788", "23402539 116 18341321284337043143", "23402655 69 18269258094489784005", "23552423 10 18261674779123477531", "2748010 2 18337956666891537989", "369184 2 18334010571278185099", "5084963 1 18128248991700627283", "6333449 129 18413386557523177949", "7364860 26 18269836411403718638" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2018, 10, -1 }, { 526, 10, -2 }, { 148, 10, -2 }, { 61, 10, -2 }, { 379, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { -64, 10, -2 }, { 3, 10, -2 }, { -39, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 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 { 407019, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1191, 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 "2012.02.08" }, value ivec { 1, 12, 5, 8, 13, 3, 10, 2, 6, 7, 9, 4, 11 } } } } }, 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 -0.29", "10 0.35", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "2 -0.57", "3 0.09", "4 -0.15", "5 -0.15", "6 0.42", "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 { 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 { "2", "1 2 acceptor", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 10, 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 2 } } }