PC-Compounds ::= { { id { id cid 61143 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { cl, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, order { single, single, single, single, single, single, single, single, single, single, 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 { { -5779, 10, -4 }, { -4171, 10, -4 }, { 9222, 10, -4 }, { -5306, 10, -4 }, { -15778, 10, -4 }, { 21812, 10, -4 }, { 9859, 10, -4 }, { 9374, 10, -4 }, { -15146, 10, -4 }, { 2197, 10, -4 }, { -3974, 10, -4 }, { -25491, 10, -4 }, { -15451, 10, -4 }, { -15394, 10, -4 }, { 22114, 10, -4 }, { 30663, 10, -4 }, { 22676, 10, -4 } }, y { { -17194, 10, -4 }, { 732, 10, -4 }, { 5059, 10, -4 }, { 5089, 10, -4 }, { 6749, 10, -4 }, { -434, 10, -4 }, { 16019, 10, -4 }, { 2083, 10, -4 }, { 2602, 10, -4 }, { 228, 10, -4 }, { 15923, 10, -4 }, { 373, 10, -3 }, { 3596, 10, -4 }, { 17701, 10, -4 }, { -11363, 10, -4 }, { 3181, 10, -4 }, { 2904, 10, -4 } }, z { { 666, 10, -4 }, { -34, 10, -4 }, { 6333, 10, -4 }, { -14677, 10, -4 }, { 8001, 10, -4 }, { -29, 10, -3 }, { 6257, 10, -4 }, { 16902, 10, -4 }, { -1882, 10, -3 }, { -21002, 10, -4 }, { -15643, 10, -4 }, { 3913, 10, -4 }, { 18494, 10, -4 }, { 7827, 10, -4 }, { -102, 10, -4 }, { 5052, 10, -4 }, { -10668, 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 "0000EED700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 80533, 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 { 10149, 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 { "137420 1 11647689941097161891", "16714656 1 17967819340228160950", "20096714 4 17417812794628754384", "21040471 1 18342745074263685776", "24536 1 18057304266754966424", "29004967 10 16009042716729754456", "5943 1 16620912992029229175" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12535, 10, -2 }, { 209, 10, -2 }, { 131, 10, -2 }, { 115, 10, -2 }, { 116, 10, -2 }, { 78, 10, -2 }, { 38, 10, -2 }, { -22, 10, -2 }, { -33, 10, -2 }, { -43, 10, -2 }, { -5, 10, -2 }, { -29, 10, -2 }, { -3, 10, -1 }, { -2, 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 { 211275, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 877, 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 { "2", "1 -0.29", "2 0.29" } }, { 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 { "2", "1 6 hydrophobe", "3 2 4 5 hydrophobe" } } }, count { heavy-atom 6, 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 } } }