PC-Compounds ::= { { id { id cid 2782408 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { f, f, f, f, f, f, f, f, f, f, f, f, o, c, c, c, c, c, c } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 14, 14, 15, 16 }, aid2 { 14, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 15, 15, 17, 18, 16, 19 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 18, 19 }, conformers { { x { { -4978, 10, -4 }, { 13871, 10, -4 }, { 22179, 10, -4 }, { -17525, 10, -4 }, { -3153, 10, -4 }, { -23467, 10, -4 }, { -1638, 10, -3 }, { -24818, 10, -4 }, { -30688, 10, -4 }, { 27627, 10, -4 }, { 36483, 10, -4 }, { 18961, 10, -4 }, { 1284, 10, -4 }, { -8929, 10, -4 }, { 2564, 10, -4 }, { 15729, 10, -4 }, { -133, 10, -2 }, { -20259, 10, -4 }, { 24797, 10, -4 } }, y { { 128, 10, -4 }, { 13885, 10, -4 }, { 17269, 10, -4 }, { -15407, 10, -4 }, { -22884, 10, -4 }, { -17999, 10, -4 }, { 22506, 10, -4 }, { 10559, 10, -4 }, { 6644, 10, -4 }, { -9703, 10, -4 }, { -437, 10, -4 }, { -13261, 10, -4 }, { 4466, 10, -4 }, { 32, 10, -4 }, { 4189, 10, -4 }, { 8038, 10, -4 }, { -14152, 10, -4 }, { 10037, 10, -4 }, { -3911, 10, -4 } }, z { { -15517, 10, -4 }, { -11812, 10, -4 }, { 7977, 10, -4 }, { 13512, 10, -4 }, { -1109, 10, -4 }, { -7286, 10, -4 }, { -4563, 10, -4 }, { 11596, 10, -4 }, { -9017, 10, -4 }, { 10556, 10, -4 }, { -7105, 10, -4 }, { -9117, 10, -4 }, { 18963, 10, -4 }, { -2435, 10, -4 }, { 6705, 10, -4 }, { 317, 10, -4 }, { 749, 10, -4 }, { -1117, 10, -4 }, { -1296, 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 "002A74C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 124513, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "12138202 97 18410008810573944871", "12423570 1 11117333468204119005", "12491281 212 18335144150370476497", "12808571 1 17096380440067423484", "13024252 1 15936416662511479753", "13571099 22 17774160085211315206", "13581323 91 18333736801325103897", "15775835 57 17603863369109597542", "16945 1 18270959020885096853", "20201158 50 18131068212513092142", "21501502 16 18341610468410635172", "22802520 49 18341612650370131113", "23419403 2 12163736364648956560", "23559900 14 18131065979958234154", "25 1 18051413968084918525", "2748010 2 18339640169311822421", "296302 2 16343405259567195522", "369184 2 17846780745077123451", "5084963 1 18201427035443000181", "528886 8 18336260154799100756", "74978 22 18413387639939443040", "81228 2 18192144022141630993" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29786, 10, -2 }, { 421, 10, -2 }, { 193, 10, -2 }, { 126, 10, -2 }, { 154, 10, -2 }, { 3, 10, -1 }, { -24, 10, -2 }, { -14, 10, -2 }, { 4, 10, -1 }, { -7, 10, -1 }, { 6, 10, -2 }, { -6, 10, -2 }, { -7, 10, -2 }, { 11, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 635703, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1644, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 14, 13, 11, 8, 7, 9, 17, 2, 6, 3, 12, 15, 16, 5, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.34", "10 -0.34", "11 -0.34", "12 -0.34", "13 -0.57", "14 0.4", "15 0.45", "16 0.74", "17 1.02", "18 1.02", "19 1.02", "2 -0.34", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 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", "1 13 acceptor" } } }, count { heavy-atom 19, 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 } } }