PC-Compounds ::= { { id { id cid 855 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 }, element { o, o, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5 }, aid2 { 3, 11, 5, 4, 5, 6, 7, 8, 9, 10 }, order { single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 6, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11 }, conformers { { x { { -4664, 10, -4 }, { 17836, 10, -4 }, { -5336, 10, -4 }, { -16188, 10, -4 }, { 8352, 10, -4 }, { -7593, 10, -4 }, { -14066, 10, -4 }, { -25872, 10, -4 }, { -17009, 10, -4 }, { 9468, 10, -4 }, { 1403, 10, -4 } }, y { { -13421, 10, -4 }, { 319, 10, -4 }, { -198, 10, -4 }, { 7352, 10, -4 }, { 5947, 10, -4 }, { -609, 10, -4 }, { 7656, 10, -4 }, { 2389, 10, -4 }, { 17658, 10, -4 }, { 16176, 10, -4 }, { -18453, 10, -4 } }, z { { 753, 10, -4 }, { 2903, 10, -4 }, { -4315, 10, -4 }, { 313, 10, -3 }, { -2471, 10, -4 }, { -15017, 10, -4 }, { 13878, 10, -4 }, { 192, 10, -3 }, { -459, 10, -4 }, { -6468, 10, -4 }, { -4946, 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 "0000035700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -458, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15232, 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 { "139733 1 9725710870645082223", "16714656 1 18261404303789867436", "20096714 4 18343022159736554825", "21015797 1 10012824108660028613", "21040471 1 18340212903264170957", "29004967 10 15574716893532476444", "5943 1 15115626009606715327" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 9116, 10, -2 }, { 193, 10, -2 }, { 106, 10, -2 }, { 67, 10, -2 }, { 22, 10, -2 }, { 31, 10, -2 }, { 3, 10, -2 }, { -44, 10, -2 }, { -3, 10, -1 }, { -2, 10, -1 }, { -4, 10, -2 }, { -3, 10, -2 }, { -4, 10, -2 }, { -8, 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 { 159487, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 603, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.68", "10 0.06", "11 0.4", "2 -0.57", "3 0.34", "5 0.45" } }, { 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 { 1, 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 { "3", "1 1 acceptor", "1 1 donor", "1 2 acceptor" } } }, count { heavy-atom 5, 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 4 } } }