PC-Compounds ::= { { id { id cid 286520 }, 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, 25, 26, 27, 28, 29 }, element { o, o, o, o, n, c, 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, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 14, 14, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 16, 17, 10, 11, 16, 6, 10, 11, 7, 8, 12, 19, 13, 20, 12, 13, 16, 14, 15, 21, 22, 15, 23, 24, 18, 25, 26, 27, 28, 29 }, order { single, single, double, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, conformers { { x { { 38557, 10, -4 }, { -26685, 10, -4 }, { -32462, 10, -4 }, { 37253, 10, -4 }, { -24415, 10, -4 }, { -10238, 10, -4 }, { -5053, 10, -4 }, { -1617, 10, -4 }, { 17375, 10, -4 }, { -30872, 10, -4 }, { -3371, 10, -3 }, { 8755, 10, -4 }, { 12191, 10, -4 }, { -4526, 10, -3 }, { -46939, 10, -4 }, { 3177, 10, -3 }, { 52855, 10, -4 }, { 58496, 10, -4 }, { -11463, 10, -4 }, { -5306, 10, -4 }, { 1259, 10, -3 }, { 1852, 10, -3 }, { -5294, 10, -3 }, { -56257, 10, -4 }, { 56175, 10, -4 }, { 56278, 10, -4 }, { 55096, 10, -4 }, { 54994, 10, -4 }, { 6943, 10, -3 } }, y { { 4557, 10, -4 }, { 23783, 10, -4 }, { -20414, 10, -4 }, { -17622, 10, -4 }, { 962, 10, -4 }, { -1027, 10, -4 }, { -1353, 10, -3 }, { 9546, 10, -4 }, { -4889, 10, -4 }, { 12873, 10, -4 }, { -874, 10, -3 }, { -15461, 10, -4 }, { 7615, 10, -4 }, { 10385, 10, -4 }, { -2378, 10, -4 }, { -6898, 10, -4 }, { 3844, 10, -4 }, { 17393, 10, -4 }, { -21901, 10, -4 }, { 19327, 10, -4 }, { -25264, 10, -4 }, { 16113, 10, -4 }, { 17811, 10, -4 }, { -742, 10, -3 }, { -3675, 10, -4 }, { 1008, 10, -4 }, { 25044, 10, -4 }, { 20438, 10, -4 }, { 17208, 10, -4 } }, z { { -1419, 10, -4 }, { 6007, 10, -4 }, { -6639, 10, -4 }, { 4607, 10, -4 }, { -146, 10, -4 }, { 329, 10, -4 }, { 3698, 10, -4 }, { -2576, 10, -4 }, { 1257, 10, -4 }, { 2497, 10, -4 }, { -3316, 10, -4 }, { 4164, 10, -4 }, { -2113, 10, -4 }, { 786, 10, -4 }, { -253, 10, -3 }, { 173, 10, -3 }, { -1312, 10, -4 }, { -5023, 10, -4 }, { 6286, 10, -4 }, { -5505, 10, -4 }, { 687, 10, -3 }, { -4513, 10, -4 }, { 2159, 10, -4 }, { -4473, 10, -4 }, { -8555, 10, -4 }, { 8701, 10, -4 }, { 2034, 10, -4 }, { -14941, 10, -4 }, { -5039, 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 "00045F3800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 488292, 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 { 25373, 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 { "10014705 185 18259981540149496197", "10366900 7 17417804037559598891", "10912923 1 18410571764901409250", "11401426 45 18333729126086722663", "12107183 9 17690279309596159506", "12236239 1 18334857212147723679", "12390115 104 17773049574652959553", "12916748 109 18411144623159661898", "13167823 11 18410290268460833578", "13760787 19 18341891887653329150", "13897977 58 18413390925805741201", "14528608 73 18410576223573367060", "15196674 1 18408885096641827802", "15536298 74 18340205194035407310", "17834072 33 18411981381958337828", "200 152 18411973664255418007", "20300324 65 18343302582709840153", "20645477 70 18340488855493701006", "21267235 1 18338242565690357827", "2297311 6 17775293780605353013", "23402539 116 18412258467130247662", "23402655 69 18411979148174384830", "23557571 272 17489596640468181209", "23559900 14 18200305640804084984", "245318 6 17026860760166060700", "296302 2 18408042900857809654", "300161 21 18334006194574648220", "34797466 226 17560808774747380284", "34934 24 18334852771700152757", "3545911 37 18411419518404860469", "4214541 1 18340486681606759088", "474 4 17822296820535117788", "4990 188 18060145323565915806", "5104073 3 18335421227305782834", "633830 44 18335701590129153782", "77779 3 18412263900316754186" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34197, 10, -2 }, { 1142, 10, -2 }, { 195, 10, -2 }, { 69, 10, -2 }, { 9, 10, 0 }, { 9, 10, -2 }, { -1, 10, -2 }, { 366, 10, -2 }, { -123, 10, -2 }, { -16, 10, -2 }, { 12, 10, -2 }, { -7, 10, -2 }, { -1, 10, -2 }, { -101, 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 { 736599, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1871, 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, 14, 8, 9, 2, 6, 13, 7, 5, 4, 3, 10, 12, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.43", "10 0.62", "11 0.62", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.14", "16 0.63", "17 0.28", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.24", "6 0.12", "7 -0.15", "8 -0.15", "9 0.09" } }, { 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 { 42, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 5 10 11 14 15 rings", "6 6 7 8 9 12 13 rings" } } }, count { heavy-atom 18, 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 } } }