PC-Compounds ::= { { id { id cid 70615677 }, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, element { o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21 }, aid2 { 7, 9, 15, 18, 14, 20, 21, 20, 10, 11, 14, 12, 13, 9, 16, 22, 23, 17, 12, 24, 13, 25, 26, 27, 15, 28, 29, 30, 31, 32, 19, 33, 20, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 1, lbottom 8, right 17, rtop 19, rbottom 33, parity any, type planar } }, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 40736, 10, -4 }, { -36874, 10, -4 }, { -16674, 10, -4 }, { -70012, 10, -4 }, { -62228, 10, -4 }, { 792, 10, -4 }, { 27616, 10, -4 }, { 60858, 10, -4 }, { 49416, 10, -4 }, { 10563, 10, -4 }, { 4434, 10, -4 }, { 23975, 10, -4 }, { 17846, 10, -4 }, { -13193, 10, -4 }, { -2393, 10, -3 }, { 73012, 10, -4 }, { 47731, 10, -4 }, { -46921, 10, -4 }, { 5665, 10, -3 }, { -60371, 10, -4 }, { -83425, 10, -4 }, { 57583, 10, -4 }, { 63645, 10, -4 }, { 7977, 10, -4 }, { -2818, 10, -4 }, { 31446, 10, -4 }, { 2063, 10, -3 }, { -23516, 10, -4 }, { -21895, 10, -4 }, { 81004, 10, -4 }, { 70559, 10, -4 }, { 7691, 10, -3 }, { 39338, 10, -4 }, { -45219, 10, -4 }, { -46815, 10, -4 }, { 51328, 10, -4 }, { 59326, 10, -4 }, { 65997, 10, -4 }, { -90097, 10, -4 }, { -84458, 10, -4 }, { -86181, 10, -4 } }, y { { 2201, 10, -4 }, { -2064, 10, -4 }, { -18122, 10, -4 }, { 10927, 10, -4 }, { -8882, 10, -4 }, { -5156, 10, -4 }, { -217, 10, -4 }, { -6811, 10, -4 }, { 2969, 10, -4 }, { -14377, 10, -4 }, { 6536, 10, -4 }, { -11908, 10, -4 }, { 9006, 10, -4 }, { -7737, 10, -4 }, { 241, 10, -3 }, { -1385, 10, -4 }, { 12173, 10, -4 }, { 7275, 10, -4 }, { 14106, 10, -4 }, { 1885, 10, -4 }, { 7172, 10, -4 }, { -16053, 10, -4 }, { -9841, 10, -4 }, { -23568, 10, -4 }, { 13993, 10, -4 }, { -19245, 10, -4 }, { 18132, 10, -4 }, { 366, 10, -3 }, { 11886, 10, -4 }, { -8865, 10, -4 }, { 1077, 10, -4 }, { 7645, 10, -4 }, { 19063, 10, -4 }, { 16797, 10, -4 }, { 8595, 10, -4 }, { 11283, 10, -4 }, { 24695, 10, -4 }, { 8483, 10, -4 }, { 15202, 10, -4 }, { 5902, 10, -4 }, { -2021, 10, -4 } }, z { { -10275, 10, -4 }, { 925, 10, -4 }, { 7464, 10, -4 }, { -2198, 10, -4 }, { 6733, 10, -4 }, { -155, 10, -3 }, { -7408, 10, -4 }, { 433, 10, -4 }, { 453, 10, -4 }, { 2201, 10, -4 }, { -8229, 10, -4 }, { -728, 10, -4 }, { -11158, 10, -4 }, { 1491, 10, -4 }, { -2653, 10, -4 }, { -6949, 10, -4 }, { 10084, 10, -4 }, { -2872, 10, -4 }, { 21919, 10, -4 }, { 1227, 10, -4 }, { 1091, 10, -4 }, { -4497, 10, -4 }, { 10581, 10, -4 }, { 7392, 10, -4 }, { -11325, 10, -4 }, { 2177, 10, -4 }, { -16358, 10, -4 }, { -13529, 10, -4 }, { 2454, 10, -4 }, { -7057, 10, -4 }, { -17336, 10, -4 }, { -2137, 10, -4 }, { 9458, 10, -4 }, { 226, 10, -3 }, { -13741, 10, -4 }, { 31055, 10, -4 }, { 22719, 10, -4 }, { 21506, 10, -4 }, { -2153, 10, -4 }, { 11909, 10, -4 }, { -4165, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435827D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 486466, 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 { 35538, 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 { "10 15 17967531306952830056", "11089746 13 17988923371096979366", "11646440 116 18410581690629281321", "11719270 70 18040996224261006979", "125118 31 18273497870765356049", "13533116 47 18339920412271807458", "13668630 136 8358254852867636409", "13685833 64 11674875584957926984", "13968360 50 15051739655363991716", "14123256 10 12751238095070346237", "14170010 4 18409448085408418245", "14251764 18 16660363692424444908", "14251764 46 18333452036799103014", "15475509 35 14707471613015896568", "18006028 8 8070024459240688911", "18335252 114 16415478268707401376", "20157964 124 16917069962834191796", "21033648 29 18270388525512790192", "21150785 3 16128653055657302325", "21267235 1 17603868867343099678", "21641784 216 13901642856115999178", "220451 1 15430036586629072234", "22224240 67 18333166180444326715", "23402539 116 18409165537143421703", "23559900 14 18337393838099326524", "2916195 48 18272929427775038057", "300161 21 18272086098320048959", "33382 64 13190328055296826280", "33532 11 13262393363038125833", "335352 9 18114186349434406982", "34797466 226 16845576417517878148", "3545911 37 18407762529719505078", "4072396 5 17967246499207766994", "4325135 7 15195567892411358553", "4340502 62 18407757032156240818", "465052 167 15140675874285759682", "5104073 3 18116431445458329369", "5283156 175 13901913289000491532", "5385378 56 18114461154438137875", "59755656 215 18335707105162522110", "59755656 520 16370727063040757243", "8209 1 18260832587591826229" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40282, 10, -2 }, { 2146, 10, -2 }, { 135, 10, -2 }, { 113, 10, -2 }, { 2633, 10, -2 }, { 4, 10, -2 }, { -21, 10, -2 }, { 634, 10, -2 }, { -199, 10, -2 }, { -82, 10, -2 }, { -49, 10, -2 }, { -143, 10, -2 }, { 33, 10, -2 }, { 154, 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 { 816099, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2351, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 6, 28, 20, 15, 56, 71, 37, 52, 22, 35, 11, 59, 63, 68, 48, 45, 55, 62, 70, 69, 67, 5, 53, 30, 13, 36, 33, 34, 60, 73, 50, 23, 16, 64, 26, 46, 25, 42, 41, 7, 66, 2, 58, 54, 24, 31, 43, 18, 40, 27, 72, 29, 39, 10, 17, 65, 12, 32, 8, 4, 19, 61, 57, 14, 49, 21, 51, 47, 9, 44, 3, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.16", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.42", "15 0.34", "17 -0.29", "18 0.34", "19 0.14", "2 -0.56", "20 0.66", "21 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "33 0.15", "4 -0.43", "5 -0.57", "6 0.09", "7 0.08", "8 0.14", "9 -0.06" } }, { 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 { 9, 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 { "7", "1 1 acceptor", "1 16 hydrophobe", "1 19 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }