PC-Compound ::= { id { id cid 1614172 }, 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 }, element { s, s, f, f, f, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 16, 17, 19, 19, 20, 20, 22 }, aid2 { 9, 11, 17, 22, 18, 18, 18, 11, 13, 21, 9, 10, 23, 24, 25, 26, 16, 27, 28, 14, 14, 15, 18, 15, 17, 21, 29, 30, 31, 32, 19, 20, 33, 22, 34, 35 }, order { single, single, single, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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, 30, 31, 32, 33, 34, 35 }, conformers { { x { { -13987, 10, -4 }, { -174, 10, -2 }, { 43671, 10, -4 }, { 40298, 10, -4 }, { 40477, 10, -4 }, { -5932, 10, -4 }, { 20542, 10, -4 }, { -41864, 10, -4 }, { -29035, 10, -4 }, { -5465, 10, -3 }, { -1235, 10, -4 }, { 21466, 10, -4 }, { 3322, 10, -4 }, { 12251, 10, -4 }, { 16998, 10, -4 }, { -67041, 10, -4 }, { -2109, 10, -4 }, { 36203, 10, -4 }, { 3267, 10, -4 }, { -525, 10, -3 }, { 16839, 10, -4 }, { -1683, 10, -3 }, { -41974, 10, -4 }, { -41923, 10, -4 }, { -28856, 10, -4 }, { -29122, 10, -4 }, { -54478, 10, -4 }, { -55155, 10, -4 }, { 24028, 10, -4 }, { -76067, 10, -4 }, { -66966, 10, -4 }, { -67647, 10, -4 }, { 12821, 10, -4 }, { -3006, 10, -4 }, { -24983, 10, -4 } }, y { { 22906, 10, -4 }, { -28303, 10, -4 }, { -5709, 10, -4 }, { 12832, 10, -4 }, { 1277, 10, -3 }, { -2332, 10, -4 }, { 38145, 10, -4 }, { 21032, 10, -4 }, { 12725, 10, -4 }, { 12613, 10, -4 }, { 10358, 10, -4 }, { 3188, 10, -4 }, { -12186, 10, -4 }, { 13599, 10, -4 }, { -998, 10, -3 }, { 21403, 10, -4 }, { -25512, 10, -4 }, { 5709, 10, -4 }, { -37104, 10, -4 }, { -48356, 10, -4 }, { 2718, 10, -3 }, { -44978, 10, -4 }, { 27376, 10, -4 }, { 2777, 10, -3 }, { 6269, 10, -4 }, { 6341, 10, -4 }, { 5871, 10, -4 }, { 637, 10, -3 }, { -18246, 10, -4 }, { 15214, 10, -4 }, { 27491, 10, -4 }, { 28113, 10, -4 }, { -37625, 10, -4 }, { -58412, 10, -4 }, { -51505, 10, -4 } }, z { { 466, 10, -4 }, { -7044, 10, -4 }, { -565, 10, -4 }, { -11301, 10, -4 }, { 10443, 10, -4 }, { 309, 10, -4 }, { -102, 10, -4 }, { 93, 10, -3 }, { 712, 10, -4 }, { 671, 10, -4 }, { 248, 10, -4 }, { -145, 10, -4 }, { 14, 10, -3 }, { 26, 10, -4 }, { -88, 10, -4 }, { -123, 10, -4 }, { 197, 10, -4 }, { -408, 10, -4 }, { 5424, 10, -4 }, { 3455, 10, -4 }, { -46, 10, -4 }, { -3199, 10, -4 }, { 9886, 10, -4 }, { -7738, 10, -4 }, { 9564, 10, -4 }, { -8193, 10, -4 }, { -7969, 10, -4 }, { 9664, 10, -4 }, { -302, 10, -4 }, { -256, 10, -4 }, { -922, 10, -3 }, { 8505, 10, -4 }, { 10499, 10, -4 }, { 6765, 10, -4 }, { -5982, 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 "0018A15C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 333334, 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 { 30446, 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 { "10050765 1 18122625226660813608", "10090160 65 18338794516670241093", "10693767 8 17914614951839576639", "1100329 8 18411978095981575192", "11578080 2 16700040797841955074", "116883 192 18051977218759825742", "11719270 70 18337664201526182961", "12730499 353 18337119947808098273", "12788726 201 17614553070210185395", "12969540 37 17614284360362055455", "13052359 8 18338797917788330963", "13140716 1 18339071696183959121", "13540713 4 17914621803029922008", "13540713 5 17898565634682003844", "13836976 161 18335425634311986741", "138480 1 17690280413698425803", "14178342 30 18194665189719880552", "14790565 3 18410295826480635693", "14863182 85 18263657160134008477", "14866123 147 18410849980072503218", "15927050 60 18412260623415742622", "16728300 4 17245523609434738354", "16945 1 18266179620549907744", "17138139 8 17773006827180468607", "19427546 20 18120105132934690956", "19427546 62 18410293636105661649", "19591789 44 18266742376855676654", "20028762 73 18272362045368044199", "20642791 13 18124862715046460294", "20645477 70 18046062658494515657", "21041028 32 17689991658404073414", "21054139 6 18271512162045870165", "21197605 99 18337122275981462603", "22956985 138 17686053903469997451", "23558518 356 17901101137942981688", "23559900 14 17617647762194334265", "23845131 108 18335416860200228915", "3060560 45 18337675217621704341", "3091708 16 9195502170281073443", "3178227 256 18337966610094711169", "335352 9 18411419488651371668", "33824 294 18266179431571444217", "3421961 26 17906169552071992073", "59025328 239 16406732993184449743", "6025842 7 18194680372497849797", "81228 2 17974280225097948962", "9777508 108 18196646517851987489" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42867, 10, -2 }, { 881, 10, -2 }, { 626, 10, -2 }, { 73, 10, -2 }, { 1412, 10, -2 }, { 843, 10, -2 }, { -3, 10, -2 }, { -965, 10, -2 }, { 2, 10, -2 }, { -7, 10, -2 }, { 13, 10, -2 }, { -2, 10, -1 }, { 8, 10, -2 }, { -42, 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 { 880296, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2498, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 34, 31, 8, 3, 4, 42, 40, 38, 33, 35, 24, 26, 28, 22, 10, 32, 18, 7, 30, 21, 23, 29, 36, 12, 5, 37, 39, 1, 6, 27, 19, 9, 14, 20, 41, 11, 25, 13, 15, 16, 17 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "23", "1 -0.33", "11 0.41", "12 -0.14", "13 0.36", "14 0.07", "15 -0.15", "17 -0.01", "18 1.16", "19 -0.15", "2 -0.08", "20 -0.15", "21 0.48", "22 -0.11", "29 0.15", "3 -0.34", "33 0.15", "34 0.15", "35 0.15", "4 -0.34", "5 -0.34", "6 -0.62", "7 -0.56", "9 0.23" } }, { 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 { 6, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 16 hydrophobe", "1 6 acceptor", "1 7 acceptor", "4 1 8 9 10 hydrophobe", "5 2 17 19 20 22 rings", "6 6 11 12 13 14 15 rings" } } }, count { heavy-atom 22, 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 } }