PC-Compounds ::= { { id { id cid 46495353 }, 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 }, element { o, o, o, o, o, n, n, n, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20 }, aid2 { 17, 18, 15, 18, 8, 8, 7, 15, 25, 16, 12, 10, 11, 15, 13, 21, 14, 22, 13, 14, 23, 24, 18, 19, 20, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, double, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 16, rtop 19, rbottom 18, parity opposite, 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 }, conformers { { x { { 49981, 10, -4 }, { 157, 10, -4 }, { 47462, 10, -4 }, { -64427, 10, -4 }, { -59111, 10, -4 }, { 7418, 10, -4 }, { 20399, 10, -4 }, { -56022, 10, -4 }, { -16228, 10, -4 }, { -25747, 10, -4 }, { -19897, 10, -4 }, { -42599, 10, -4 }, { -38932, 10, -4 }, { -33082, 10, -4 }, { -2182, 10, -4 }, { 2915, 10, -3 }, { 63794, 10, -4 }, { 43472, 10, -4 }, { 26662, 10, -4 }, { 69733, 10, -4 }, { -23071, 10, -4 }, { -12866, 10, -4 }, { -46076, 10, -4 }, { -35596, 10, -4 }, { 5303, 10, -4 }, { 64697, 10, -4 }, { 69099, 10, -4 }, { 22589, 10, -4 }, { 35937, 10, -4 }, { 19595, 10, -4 }, { 80319, 10, -4 }, { 68744, 10, -4 }, { 64416, 10, -4 } }, y { { 4898, 10, -4 }, { -2337, 10, -3 }, { -6986, 10, -4 }, { -605, 10, -4 }, { 17894, 10, -4 }, { -1403, 10, -4 }, { -5093, 10, -4 }, { 672, 10, -3 }, { -6606, 10, -4 }, { -14578, 10, -4 }, { 578, 10, -3 }, { 2225, 10, -4 }, { -10164, 10, -4 }, { 10197, 10, -4 }, { -11311, 10, -4 }, { 4416, 10, -4 }, { 1286, 10, -4 }, { 17, 10, -4 }, { 19225, 10, -4 }, { 7458, 10, -4 }, { -24239, 10, -4 }, { 12155, 10, -4 }, { -16634, 10, -4 }, { 19872, 10, -4 }, { 8487, 10, -4 }, { -9625, 10, -4 }, { 4984, 10, -4 }, { 22349, 10, -4 }, { 24715, 10, -4 }, { 21727, 10, -4 }, { 4893, 10, -4 }, { 18361, 10, -4 }, { 3987, 10, -4 } }, z { { -5316, 10, -4 }, { 1989, 10, -4 }, { 14499, 10, -4 }, { -8215, 10, -4 }, { 2341, 10, -4 }, { 2898, 10, -4 }, { 3787, 10, -4 }, { -2459, 10, -4 }, { 855, 10, -4 }, { -5502, 10, -4 }, { 6116, 10, -4 }, { -1341, 10, -4 }, { -6601, 10, -4 }, { 5017, 10, -4 }, { 2024, 10, -4 }, { 4592, 10, -4 }, { -618, 10, -3 }, { 5408, 10, -4 }, { 4749, 10, -4 }, { -18661, 10, -4 }, { -9702, 10, -4 }, { 11394, 10, -4 }, { -11627, 10, -4 }, { 9288, 10, -4 }, { 2351, 10, -4 }, { -6653, 10, -4 }, { 2666, 10, -4 }, { -4905, 10, -4 }, { 6598, 10, -4 }, { 12711, 10, -4 }, { -19637, 10, -4 }, { -18413, 10, -4 }, { -27582, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.07.16" }, value sval "02C5767900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 527311, 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 { 40687, 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 12468642759509214468", "100836 57 18333169461788570459", "106641 1 15647063685267474561", "10670039 82 18271248226935452416", "11315181 36 17418098745362067376", "12236239 1 18113897156380339995", "12390115 104 17845380947165273065", "12516196 113 11674879982999189295", "12596602 18 14345788327588157589", "12670543 26 17988647376250703198", "12954195 1 17060347275499327793", "13288520 33 9007055782123503211", "13533116 47 17895464835333429698", "13668630 136 14979961367465374924", "14341114 176 15430035435609283686", "15048467 5 17530969107575232316", "15183329 4 18201728327831110502", "15196674 1 18341607187245817689", "15242439 84 17703790336169663354", "17834072 8 18060421317948078636", "200 152 13686299084400047147", "20281389 69 18187639193732016597", "21150785 3 17749671895276401534", "21267235 1 18272652398527237519", "212847 35 18260824900075197984", "2215653 11 17632582643493342630", "22224240 67 13984663676315253408", "2297311 6 17775571944025122065", "23081809 10 18187074066277655682", "23198884 109 16271930406903063363", "23402539 116 18059564815311467087", "23559900 14 17917704764439579792", "29717793 49 17346321514168401964", "3004659 81 18343018913232117080", "3545911 37 18202001027630550539", "474 4 18259703406662330683", "542803 24 17749385970655134042", "59755656 215 17846221033814127310", "59755656 520 17967529086565781035", "6328613 192 18335147539764837820" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3673, 10, -1 }, { 1724, 10, -2 }, { 159, 10, -2 }, { 105, 10, -2 }, { 905, 10, -2 }, { 8, 10, -2 }, { 22, 10, -2 }, { -512, 10, -2 }, { 647, 10, -2 }, { -105, 10, -2 }, { -14, 10, -2 }, { 163, 10, -2 }, { -2, 10, -2 }, { -83, 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 { 757568, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2109, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.07.16" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 10, 8, 9, 5, 15, 12, 3, 7, 4, 2, 13, 6, 14, 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 { "24", "1 -0.43", "10 -0.15", "11 -0.15", "12 0.13", "13 -0.15", "14 -0.15", "15 0.54", "16 0.39", "17 0.28", "18 0.72", "19 0.06", "2 -0.57", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.37", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.37", "7 -0.51", "8 0.91", "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 { 7, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }