PC-Compounds ::= { { id { id cid 552549 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { si, f, f, f, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 5, 6, 7, 8, 5, 5, 5, 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 { { -8575, 10, -4 }, { 14627, 10, -4 }, { 14623, 10, -4 }, { 14623, 10, -4 }, { 971, 10, -3 }, { -15005, 10, -4 }, { -15002, 10, -4 }, { -15002, 10, -4 }, { -11515, 10, -4 }, { -25944, 10, -4 }, { -11516, 10, -4 }, { -11511, 10, -4 }, { -1151, 10, -3 }, { -25941, 10, -4 }, { -11513, 10, -4 }, { -25941, 10, -4 }, { -1151, 10, -3 } }, y { { 1, 10, -4 }, { 11401, 10, -4 }, { -1045, 10, -4 }, { -10359, 10, -4 }, { 0, 10, 0 }, { -15947, 10, -4 }, { 1454, 10, -4 }, { 14495, 10, -4 }, { -24593, 10, -4 }, { -16059, 10, -4 }, { -17027, 10, -4 }, { -6939, 10, -4 }, { 10732, 10, -4 }, { 1465, 10, -4 }, { 13865, 10, -4 }, { 14599, 10, -4 }, { 23965, 10, -4 } }, z { { -2, 10, -4 }, { 5379, 10, -4 }, { -12564, 10, -4 }, { 7184, 10, -4 }, { 0, 10, 0 }, { -7527, 10, -4 }, { 17575, 10, -4 }, { -10046, 10, -4 }, { -1805, 10, -4 }, { -7579, 10, -4 }, { -17839, 10, -4 }, { 23664, 10, -4 }, { 22203, 10, -4 }, { 17699, 10, -4 }, { -20395, 10, -4 }, { -10115, 10, -4 }, { -5823, 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 "00086E6500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1079, 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 { 0, 10, 0 } }, { 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 13098775935245660849", "18185500 45 18049153664230719055", "21040471 1 18191573160526296925", "23552333 60 18198332047549505059", "24536 1 17418373592745316969", "29004967 10 17898842719689986875", "5084963 1 18054498377505592848", "5943 1 11334617886617256321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16103, 10, -2 }, { 226, 10, -2 }, { 145, 10, -2 }, { 145, 10, -2 }, { 56, 10, -2 }, { 3, 10, -2 }, { 4, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -48, 10, -2 }, { -4, 10, -1 }, { -48, 10, -2 }, { -3, 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 { 28399, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 107, 10, 0 } } } } }, 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 { "8", "1 0.32", "2 -0.34", "3 -0.34", "4 -0.34", "5 0.94", "6 -0.08", "7 -0.08", "8 -0.08" } }, { 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 { "0" } } }, count { heavy-atom 8, 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 } } }