PC-Compounds ::= { { id { id cid 10286 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11 }, aid2 { 4, 11, 6, 4, 5, 6, 7, 8, 12, 10, 9, 13, 9, 14, 15, 11, 16, 17 }, order { single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, double, 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 { { 6603, 10, -4 }, { 17071, 10, -4 }, { -271, 10, -4 }, { -3164, 10, -4 }, { -10604, 10, -4 }, { 13826, 10, -4 }, { -16425, 10, -4 }, { -2386, 10, -3 }, { -26765, 10, -4 }, { 23911, 10, -4 }, { 19678, 10, -4 }, { -8544, 10, -4 }, { -1878, 10, -3 }, { -31949, 10, -4 }, { -37102, 10, -4 }, { 3442, 10, -3 }, { 26389, 10, -4 } }, y { { 18389, 10, -4 }, { -2105, 10, -3 }, { -4938, 10, -4 }, { 8727, 10, -4 }, { -14334, 10, -4 }, { -9257, 10, -4 }, { 13052, 10, -4 }, { -9971, 10, -4 }, { 3684, 10, -4 }, { 1515, 10, -4 }, { 14181, 10, -4 }, { -25, 10, -1 }, { 23659, 10, -4 }, { -17222, 10, -4 }, { 7021, 10, -4 }, { -1075, 10, -4 }, { 22659, 10, -4 } }, z { { 0, 10, 0 }, { 2, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { -1, 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 "0000282E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 29374, 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 { 20326, 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 { "12423570 1 12390067178330920139", "12524768 44 18340772524681338903", "12897270 3 18338236075820206597", "16945 1 18410574019637880997", "17990270 104 18410573963740113098", "18185500 45 18411699889374431534", "193761 8 18194683661825905700", "19973954 147 18410858737357020217", "20201158 50 18409444795405323715", "21040471 1 17834114521623267424", "21501502 16 18410573985373036203", "23402655 69 18340752760001628381", "23463225 33 18334569153545330536", "23552423 10 18335142007150030423", "241688 4 18049725113845018696", "2748010 2 18266457603116898141", "5084963 1 17986400103142565888", "528886 8 18267017434892440040", "63268167 104 18410858720161463401", "66348 1 18411139112653291527", "7364860 26 18272088275604606722" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 354, 10, -2 }, { 197, 10, -2 }, { 6, 10, -1 }, { 52, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -3, 10, -2 }, { 0, 10, 0 }, { -47, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { 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 { 47144, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1152, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.16", "10 -0.14", "11 -0.07", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.57", "3 0.09", "4 0.08", "5 -0.15", "6 0.47", "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 { 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 { "4", "1 1 acceptor", "1 2 acceptor", "6 1 3 4 6 10 11 rings", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 11, 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 } } }