PC-Compounds ::= { { id { id cid 220225 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, element { cl, cl, cl, cl, cl, cl, p, p, p, n, n, n } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9 }, aid2 { 7, 7, 8, 8, 9, 9, 10, 11, 10, 12, 11, 12 }, order { single, single, single, single, single, single, double, single, single, double, double, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12 }, conformers { { x { { 14254, 10, -4 }, { 9078, 10, -4 }, { 19148, 10, -4 }, { 12188, 10, -4 }, { -21257, 10, -4 }, { -33406, 10, -4 }, { 6704, 10, -4 }, { 9003, 10, -4 }, { -15706, 10, -4 }, { 15277, 10, -4 }, { -8758, 10, -4 }, { -6523, 10, -4 } }, y { { -30346, 10, -4 }, { -1929, 10, -3 }, { 27523, 10, -4 }, { 17491, 10, -4 }, { 1796, 10, -4 }, { 2823, 10, -4 }, { -14263, 10, -4 }, { 12937, 10, -4 }, { 1328, 10, -4 }, { -1291, 10, -4 }, { -12586, 10, -4 }, { 13879, 10, -4 } }, z { { 109, 10, -2 }, { -17782, 10, -4 }, { 10899, 10, -4 }, { -17782, 10, -4 }, { -17784, 10, -4 }, { 10904, 10, -4 }, { 1501, 10, -4 }, { 1502, 10, -4 }, { 1496, 10, -4 }, { 5393, 10, -4 }, { 5378, 10, -4 }, { 5374, 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 "00035C4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 68424, 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 { 5074, 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 { "1 1 18337378443828729077", "11129358 1 9214413761572503964", "12423570 1 9651419017540132687", "14817 1 11229084406461235708", "16945 1 18266437884958959162", "20511035 2 18193565690481159866", "20645476 183 17608375966952188732", "20711978 78 18342746186934612813", "20711985 344 17188708441538764247", "21061003 4 18190741917003848739", "21524375 3 18127127695867084673", "23419403 2 15151018846370465746", "2748010 2 18192152817759931858", "5084963 1 18044652237656021877", "528862 383 18338809943897005451", "5845 1 10954830760139369652", "81228 2 17113538112812776809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25478, 10, -2 }, { 33, 10, -1 }, { 33, 10, -1 }, { 185, 10, -2 }, { 31, 10, -1 }, { 97, 10, -2 }, { -101, 10, -2 }, { -97, 10, -2 }, { 81, 10, -2 }, { -31, 10, -1 }, { 82, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 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 { 407629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1833, 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 { "12", "1 -0.32", "10 -0.64", "11 -0.64", "12 -0.64", "2 -0.32", "3 -0.32", "4 -0.32", "5 -0.32", "6 -0.32", "7 1.27", "8 1.27", "9 1.27" } }, { 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 { 0, 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 { "1", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 12, 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 } } }