PC-Compounds ::= { { id { id cid 613552 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 4, 5, 6, 4, 6, 8, 10, 6, 7, 9, 18, 11, 19, 13, 14, 12, 20, 12, 21, 22, 15, 23, 16, 24, 17, 25, 17, 26, 27 }, order { single, single, double, single, single, double, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 1, lbottom 6, right 7, rtop 9, rbottom 18, 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 }, conformers { { x { { 4078, 10, -4 }, { 15166, 10, -4 }, { 24172, 10, -4 }, { 178, 10, -2 }, { 1288, 10, -4 }, { 13777, 10, -4 }, { -10985, 10, -4 }, { 37899, 10, -4 }, { -2362, 10, -3 }, { 2502, 10, -3 }, { 45344, 10, -4 }, { 38971, 10, -4 }, { -2954, 10, -3 }, { -293, 10, -2 }, { -41486, 10, -4 }, { -41245, 10, -4 }, { -47339, 10, -4 }, { -12285, 10, -4 }, { 42771, 10, -4 }, { 20142, 10, -4 }, { 56202, 10, -4 }, { 45013, 10, -4 }, { -25075, 10, -4 }, { -24649, 10, -4 }, { -46231, 10, -4 }, { -45803, 10, -4 }, { -56639, 10, -4 } }, y { { 6577, 10, -4 }, { -27051, 10, -4 }, { -4816, 10, -4 }, { 7578, 10, -4 }, { -7038, 10, -4 }, { -15032, 10, -4 }, { -1226, 10, -3 }, { -6092, 10, -4 }, { -4651, 10, -4 }, { 19318, 10, -4 }, { 5727, 10, -4 }, { 18305, 10, -4 }, { -1415, 10, -4 }, { -894, 10, -4 }, { 5787, 10, -4 }, { 6308, 10, -4 }, { 9648, 10, -4 }, { -23059, 10, -4 }, { -15769, 10, -4 }, { 28997, 10, -4 }, { 525, 10, -3 }, { 27341, 10, -4 }, { -4368, 10, -4 }, { -344, 10, -3 }, { 8389, 10, -4 }, { 9316, 10, -4 }, { 15256, 10, -4 } }, z { { 31, 10, -4 }, { -14, 10, -3 }, { -21, 10, -4 }, { 44, 10, -4 }, { -43, 10, -4 }, { -83, 10, -4 }, { -73, 10, -4 }, { -19, 10, -4 }, { -35, 10, -4 }, { 116, 10, -4 }, { 56, 10, -4 }, { 123, 10, -4 }, { 12059, 10, -4 }, { -12094, 10, -4 }, { 12096, 10, -4 }, { -12057, 10, -4 }, { 38, 10, -4 }, { -115, 10, -4 }, { -7, 10, -3 }, { 167, 10, -4 }, { 63, 10, -4 }, { 18, 10, -3 }, { 21517, 10, -4 }, { -2158, 10, -3 }, { 21513, 10, -4 }, { -21444, 10, -4 }, { 66, 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 "00095CB000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 525486, 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 { 25476, 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 { "11471102 20 18411135818740488166", "11543360 7 15482389862829226776", "11796584 16 14548749365376979148", "12236239 1 17775566412602869929", "12644460 14 18260827055938076578", "13583140 156 16154248637535973076", "13675066 3 17748829622066505130", "13705890 14 12103848968735175946", "14848178 96 18128249185096352240", "15219456 202 18186239515556191967", "15375358 24 18040995129149262997", "15653759 3 17095525101867946521", "1813 80 17483688805700242358", "18186145 218 18340774827068392814", "19049666 15 17533210865386211591", "19784866 34 18342173409916676848", "19784866 9 18411418393149705666", "19862831 5 17418094325571687651", "200 152 18060132146353037317", "20157964 124 18338795607881792325", "20279233 1 17822013090732192707", "204376 136 18409169947521050222", "20645476 183 17632286891971636823", "20645477 56 18040153994596635527", "20645477 70 18340204098623769678", "21033648 29 17968363607232685157", "22854114 59 18260551138664500417", "231179 274 18259981569929112142", "23402539 116 16917350324829115512", "23402655 69 18201719587245732540", "23559900 14 16733547083417140115", "25 1 18409729573375447810", "293599 30 18336833099758903796", "335352 9 18410855461035718390", "350125 39 18049729808349871979", "3545911 37 18410015442335674475", "4072396 5 18336529539917809146", "474 4 18411982489616814584", "4921388 177 15123510350282056821", "5104073 3 18335980964792575690", "602551 16 16009043811993699897", "633830 44 18201166519848451228", "77492 1 17703786982006030759", "8272917 22 18270684160295523183", "9971528 1 18060417981011638710", "9981440 41 16836819026799507168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 33811, 10, -2 }, { 972, 10, -2 }, { 184, 10, -2 }, { 96, 10, -2 }, { 301, 10, -2 }, { 43, 10, -2 }, { 0, 10, 0 }, { -41, 10, -1 }, { 5, 10, -2 }, { -168, 10, -2 }, { -1, 10, -2 }, { 125, 10, -2 }, { -1, 10, -1 }, { 4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 755037, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1803, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.16", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 0.09", "4 0.08", "5 0.09", "6 0.47", "7 -0.18", "8 -0.15", "9 0.03" } }, { 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 { 12, 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 acceptor", "1 2 acceptor", "5 1 3 4 5 6 rings", "6 3 4 8 10 11 12 rings", "6 9 13 14 15 16 17 rings" } } }, count { heavy-atom 17, 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 1 } } }