PC-Compounds ::= { { id { id cid 7411 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, element { cl, cl, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9 }, aid2 { 6, 6, 4, 5, 6, 7, 10, 8, 11, 12, 9, 13, 9, 14, 15 }, order { single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 25033, 10, -4 }, { 25031, 10, -4 }, { 2531, 10, -4 }, { -6394, 10, -4 }, { -229, 10, -3 }, { 17228, 10, -4 }, { -2014, 10, -3 }, { -16036, 10, -4 }, { -24962, 10, -4 }, { -2794, 10, -4 }, { 4482, 10, -4 }, { 19364, 10, -4 }, { -27091, 10, -4 }, { -19792, 10, -4 }, { -35665, 10, -4 } }, y { { -1844, 10, -4 }, { -1869, 10, -4 }, { 2199, 10, -4 }, { 12919, 10, -4 }, { -10889, 10, -4 }, { 4732, 10, -4 }, { 1055, 10, -3 }, { -13259, 10, -4 }, { -254, 10, -3 }, { 23173, 10, -4 }, { -1939, 10, -3 }, { 15463, 10, -4 }, { 18896, 10, -4 }, { -2345, 10, -3 }, { -4384, 10, -4 } }, z { { -14634, 10, -4 }, { 14632, 10, -4 }, { 1, 10, -4 }, { 7, 10, -4 }, { -7, 10, -4 }, { 4, 10, -4 }, { 6, 10, -4 }, { -8, 10, -4 }, { -2, 10, -4 }, { 14, 10, -4 }, { -12, 10, -4 }, { 13, 10, -4 }, { 11, 10, -4 }, { -13, 10, -4 }, { -3, 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 "00001CF300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 184366, 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 { "10857977 72 18272081751206269513", "12423570 1 8476042414481687317", "12524768 44 18198907100520202413", "12716758 59 18271530792674976918", "12932741 1 17704073984236295380", "12932764 1 17894633664287257156", "15310529 11 16732704960588985101", "16945 1 18410573981167713701", "20645464 45 17917419930587167418", "21040471 1 18266741285844085253", "23552423 10 17897730005016160469", "2748010 2 18122623027151332525", "29004967 10 16774080686911809272", "369184 2 18339062865588280073", "5084963 1 18131081415041917908" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18896, 10, -2 }, { 389, 10, -2 }, { 129, 10, -2 }, { 113, 10, -2 }, { 8, 10, -1 }, { 3, 10, -2 }, { 0, 10, 0 }, { 13, 10, -2 }, { 0, 10, 0 }, { -66, 10, -2 }, { 0, 10, 0 }, { 127, 10, -2 }, { 9, 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 { 368127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1112, 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 { "14", "1 -0.29", "10 0.15", "11 0.15", "13 0.15", "14 0.15", "15 0.15", "2 -0.29", "3 -0.14", "4 -0.15", "5 -0.15", "6 0.72", "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 { 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 { "1", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 9, 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 } } }