PC-Compounds ::= { { id { id cid 53494929 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 11, 20, 12, 21, 13, 22, 9, 16, 7, 9, 16, 10, 23, 24, 14, 15, 17, 18, 18, 25, 12, 13, 14, 15, 26, 27, 19, 19, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 8, lbottom 28, right 19, rtop 16, rbottom 30, parity same, 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 }, conformers { { x { { 36442, 10, -4 }, { 12334, 10, -4 }, { 40763, 10, -4 }, { -30305, 10, -4 }, { -12702, 10, -4 }, { -29969, 10, -4 }, { -37984, 10, -4 }, { 6924, 10, -4 }, { -345, 10, -2 }, { -47643, 10, -4 }, { 26751, 10, -4 }, { 14624, 10, -4 }, { 28964, 10, -4 }, { 4711, 10, -4 }, { 1905, 10, -3 }, { -19313, 10, -4 }, { -3543, 10, -4 }, { -45855, 10, -4 }, { -15833, 10, -4 }, { 45832, 10, -4 }, { -326, 10, -4 }, { 41578, 10, -4 }, { -31601, 10, -4 }, { -42922, 10, -4 }, { -5532, 10, -3 }, { -4783, 10, -4 }, { 20851, 10, -4 }, { -747, 10, -4 }, { -51456, 10, -4 }, { -23301, 10, -4 }, { 5288, 10, -3 }, { 51415, 10, -4 }, { 40755, 10, -4 }, { -8564, 10, -4 }, { -1646, 10, -4 }, { -443, 10, -4 }, { 3423, 10, -3 }, { 39993, 10, -4 }, { 51588, 10, -4 } }, y { { -14198, 10, -4 }, { -24885, 10, -4 }, { 13094, 10, -4 }, { -4837, 10, -4 }, { 14702, 10, -4 }, { 4117, 10, -4 }, { 1797, 10, -4 }, { 10572, 10, -4 }, { -3992, 10, -4 }, { -8467, 10, -4 }, { -6065, 10, -4 }, { -11486, 10, -4 }, { 7675, 10, -4 }, { -3168, 10, -4 }, { 15992, 10, -4 }, { 12962, 10, -4 }, { 1936, 10, -3 }, { -11919, 10, -4 }, { 20741, 10, -4 }, { -19634, 10, -4 }, { -29609, 10, -4 }, { 1725, 10, -3 }, { -1842, 10, -4 }, { 11081, 10, -4 }, { -12684, 10, -4 }, { -6937, 10, -4 }, { 26697, 10, -4 }, { 25131, 10, -4 }, { -19079, 10, -4 }, { 27125, 10, -4 }, { -25884, 10, -4 }, { -11638, 10, -4 }, { -25852, 10, -4 }, { -25503, 10, -4 }, { -27883, 10, -4 }, { -40455, 10, -4 }, { 25098, 10, -4 }, { 8758, 10, -4 }, { 21281, 10, -4 } }, z { { 5806, 10, -4 }, { -2653, 10, -4 }, { 3893, 10, -4 }, { 22841, 10, -4 }, { 1224, 10, -3 }, { 853, 10, -4 }, { -11049, 10, -4 }, { -9689, 10, -4 }, { 11407, 10, -4 }, { -6395, 10, -4 }, { 723, 10, -4 }, { -3532, 10, -4 }, { -226, 10, -4 }, { -8737, 10, -4 }, { -5433, 10, -4 }, { 2005, 10, -4 }, { -15199, 10, -4 }, { 6359, 10, -4 }, { -10061, 10, -4 }, { -3444, 10, -4 }, { -7222, 10, -4 }, { 17515, 10, -4 }, { -19154, 10, -4 }, { -14061, 10, -4 }, { -12728, 10, -4 }, { -12392, 10, -4 }, { -6147, 10, -4 }, { -2397, 10, -3 }, { 1212, 10, -3 }, { -14607, 10, -4 }, { 2106, 10, -4 }, { -8414, 10, -4 }, { -10886, 10, -4 }, { -128, 10, -3 }, { -17959, 10, -4 }, { -5722, 10, -4 }, { 19573, 10, -4 }, { 24237, 10, -4 }, { 19273, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0330449100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 898316, 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 { 35536, 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 { "10366900 7 18187369774876186042", "12363563 72 17603878801164702729", "12553582 1 18043273338954546717", "12596599 1 17917723400313337175", "12596602 18 17346035688247174783", "12633257 1 17917720067075635419", "13140716 1 17905318881985527260", "13224815 77 18411990152107379077", "13544653 18 18409451397055069685", "14178342 30 18124886654978111177", "14223421 5 18266459815051422991", "14251764 30 17772485495334136270", "14341114 328 17060347339865704323", "14787075 74 17559387166020513129", "14790565 3 17757278454668331012", "15163728 17 13828128487250565698", "15375358 24 18187079559988927821", "15880784 105 18131067143166455515", "17834072 14 17967811660990380405", "19591789 44 18337954468306678206", "200 152 18343014476556851837", "20028762 73 18131062740525168174", "20261772 1 18411136973960343750", "20511986 3 18059844061928060461", "20645477 70 17968943118806398293", "21202864 24 18268987777479080316", "22182313 1 18262781992255220388", "23559900 14 18187078412874152092", "2748010 2 18191005843139891972", "3286 77 18343301427569502296", "350125 39 18411979157502752278", "3797600 57 17346882264481259664", "392239 28 17773312546366636105", "49207404 50 18410004434329389064", "5104073 3 18411696547958681617", "5283173 99 17896304832405831429", "6438718 38 17629765840178513799", "9709674 26 18113338622049061229" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41842, 10, -2 }, { 913, 10, -2 }, { 269, 10, -2 }, { 146, 10, -2 }, { 157, 10, -2 }, { 99, 10, -2 }, { 56, 10, -2 }, { 212, 10, -2 }, { 253, 10, -2 }, { -157, 10, -2 }, { -55, 10, -2 }, { 56, 10, -2 }, { -42, 10, -2 }, { 108, 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 { 888413, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2332, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 25, 16, 21, 37, 27, 46, 17, 29, 30, 13, 41, 33, 20, 23, 34, 14, 35, 42, 19, 24, 31, 9, 39, 18, 47, 38, 44, 43, 45, 6, 40, 11, 5, 8, 1, 28, 32, 15, 10, 26, 12, 36, 3, 4, 7, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 -0.29", "11 0.08", "12 0.08", "13 0.08", "14 -0.15", "15 -0.15", "16 0.62", "17 -0.18", "18 -0.14", "19 -0.14", "2 -0.36", "20 0.28", "21 0.28", "22 0.28", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.57", "5 -0.57", "6 -0.42", "7 0.44", "8 0.03", "9 0.62" } }, { 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 { 64, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "5 6 7 9 10 18 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 22, 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 1 } } }