PC-Compounds ::= { { id { id cid 62547 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, element { n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13 }, aid2 { 10, 23, 24, 5, 6, 7, 4, 5, 14, 15, 6, 16, 17, 8, 9, 10, 11, 12, 18, 13, 19, 12, 13, 20, 21, 22 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, conformers { { x { { -32046, 10, -4 }, { 3678, 10, -4 }, { 16995, 10, -4 }, { 26278, 10, -4 }, { 3214, 10, -4 }, { 16664, 10, -4 }, { -7519, 10, -4 }, { -9097, 10, -4 }, { 19207, 10, -4 }, { -20039, 10, -4 }, { -4941, 10, -4 }, { -20737, 10, -4 }, { 8343, 10, -4 }, { 18669, 10, -4 }, { 1867, 10, -3 }, { 32593, 10, -4 }, { 32603, 10, -4 }, { -9815, 10, -4 }, { 29376, 10, -4 }, { -12998, 10, -4 }, { -30408, 10, -4 }, { 10216, 10, -4 }, { -31915, 10, -4 }, { -40927, 10, -4 } }, y { { 7946, 10, -4 }, { -1413, 10, -4 }, { -21023, 10, -4 }, { -8568, 10, -4 }, { -15102, 10, -4 }, { 2945, 10, -4 }, { 6931, 10, -4 }, { -2143, 10, -3 }, { 16551, 10, -4 }, { 505, 10, -4 }, { 20766, 10, -4 }, { -13565, 10, -4 }, { 25458, 10, -4 }, { -27116, 10, -4 }, { -27123, 10, -4 }, { -843, 10, -3 }, { -843, 10, -3 }, { -32257, 10, -4 }, { 20336, 10, -4 }, { 28048, 10, -4 }, { -18553, 10, -4 }, { 36168, 10, -4 }, { 18045, 10, -4 }, { 3102, 10, -4 } }, z { { 4, 10, -4 }, { 2, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 3, 10, -4 }, { 0, 10, 0 }, { -2, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { -2, 10, -4 }, { 8943, 10, -4 }, { -8934, 10, -4 }, { -8944, 10, -4 }, { 8933, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { -4, 10, -4 }, { -2, 10, -4 }, { -4, 10, -4 }, { -5, 10, -4 }, { -5, 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 "0000F45300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 557498, 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 { 25577, 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 { "10967382 1 18410855421473469125", "11206711 2 17977106755870626020", "12382932 28 18411974776040031138", "12423570 1 11442279251667965121", "12524768 44 18341615884359387119", "13140716 1 18410574023858930786", "16945 1 18410575050345584038", "17990270 104 18337952401825703506", "193761 8 18194402414297793443", "20588541 1 18339082592499768334", "21501502 16 18265612263342927231", "22802520 49 17049928092571253662", "2334 1 18266460003987798690", "23419403 2 14795794024147395779", "23463225 33 18191296290123922504", "23552423 10 18264208182688837982", "23559900 14 18126020480165921028", "241688 4 17978793402454864978", "2748010 2 18338517576561452766", "2897 32 17905608057326552477", "528886 8 18411695474132207666", "53812653 166 18270118057767476296", "63268167 104 18411986883500246777", "66348 1 18339082592383567864", "7364860 26 18270683194038267784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26255, 10, -2 }, { 335, 10, -2 }, { 284, 10, -2 }, { 61, 10, -2 }, { 109, 10, -2 }, { 3, 10, -1 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { -66, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { -1, 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 { 59797, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1396, 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 { "18", "1 -0.9", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.15", "18 0.15", "19 0.15", "20 0.15", "21 0.15", "22 0.15", "23 0.4", "24 0.4", "3 0.14", "4 0.14", "5 -0.14", "6 -0.14", "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 { 4, 10, -1 } }, { 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 { "5", "1 1 cation", "1 1 donor", "5 2 3 4 5 6 rings", "6 2 5 7 8 10 12 rings", "6 2 6 7 9 11 13 rings" } } }, count { heavy-atom 13, 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 } } }