PC-Compounds ::= { { id { id cid 59248796 }, 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 }, element { cl, o, o, n, 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 }, isotope { { aid 32, value 2 }, { aid 33, value 2 }, { aid 34, value 2 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 14, 6, 12, 9, 21, 8, 19, 14, 19, 9, 10, 8, 11, 14, 10, 11, 22, 23, 13, 24, 25, 15, 16, 17, 26, 18, 27, 20, 28, 20, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 54148, 10, -4 }, { -12329, 10, -4 }, { 3136, 10, -4 }, { 27054, 10, -4 }, { 48894, 10, -4 }, { 1275, 10, -4 }, { 28997, 10, -4 }, { 21303, 10, -4 }, { 8999, 10, -4 }, { 7438, 10, -4 }, { 22876, 10, -4 }, { -19501, 10, -4 }, { -34222, 10, -4 }, { 42812, 10, -4 }, { -41223, 10, -4 }, { -40907, 10, -4 }, { -54909, 10, -4 }, { -54592, 10, -4 }, { 40534, 10, -4 }, { -61593, 10, -4 }, { 11809, 10, -4 }, { 1885, 10, -4 }, { 29257, 10, -4 }, { -17086, 10, -4 }, { -17237, 10, -4 }, { -36126, 10, -4 }, { -35564, 10, -4 }, { -60359, 10, -4 }, { -59797, 10, -4 }, { 45105, 10, -4 }, { -72248, 10, -4 }, { 5448, 10, -4 }, { 17812, 10, -4 }, { 17944, 10, -4 } }, y { { -11895, 10, -4 }, { -3468, 10, -4 }, { -26558, 10, -4 }, { 23302, 10, -4 }, { 13121, 10, -4 }, { -2711, 10, -4 }, { -602, 10, -4 }, { 11148, 10, -4 }, { -14272, 10, -4 }, { 9838, 10, -4 }, { -13256, 10, -4 }, { 8858, 10, -4 }, { 5964, 10, -4 }, { 1111, 10, -4 }, { 4427, 10, -4 }, { 481, 10, -3 }, { 1738, 10, -4 }, { 2121, 10, -4 }, { 23628, 10, -4 }, { 584, 10, -4 }, { -37886, 10, -4 }, { 19171, 10, -4 }, { -22008, 10, -4 }, { 1489, 10, -3 }, { 14621, 10, -4 }, { 5278, 10, -4 }, { 5959, 10, -4 }, { 535, 10, -4 }, { 1216, 10, -4 }, { 33449, 10, -4 }, { -1513, 10, -4 }, { -468, 10, -2 }, { -38289, 10, -4 }, { -3837, 10, -3 } }, z { { 257, 10, -4 }, { -252, 10, -4 }, { -44, 10, -4 }, { -95, 10, -4 }, { 106, 10, -4 }, { -162, 10, -4 }, { 26, 10, -4 }, { -81, 10, -4 }, { -54, 10, -4 }, { -174, 10, -4 }, { 4, 10, -3 }, { -356, 10, -4 }, { -121, 10, -4 }, { 118, 10, -4 }, { -12087, 10, -4 }, { 12066, 10, -4 }, { -11867, 10, -4 }, { 12288, 10, -4 }, { 0, 10, 0 }, { 321, 10, -4 }, { 7, 10, -3 }, { -285, 10, -4 }, { 125, 10, -4 }, { 8499, 10, -4 }, { -9425, 10, -4 }, { -21648, 10, -4 }, { 2146, 10, -3 }, { -21184, 10, -4 }, { 21778, 10, -4 }, { -11, 10, -4 }, { 494, 10, -4 }, { 63, 10, -4 }, { 9223, 10, -4 }, { -8992, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0388109C0000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 773786, 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 { 35558, 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 17822288050296756704", "10090160 65 18411417310849562801", "10411042 1 17906453221661953166", "10693767 8 18058730179013574662", "11045977 3 17967820465409372627", "11421498 54 17560526101263661571", "11578080 2 17129847573358640378", "12107183 9 17479185159270589793", "12236239 1 17775284958900776049", "12403259 415 18040712558834930269", "12616971 3 18131068234183133413", "12730499 353 18335425668428858939", "13009979 54 17414718657329058394", "13533116 47 17846499206509437730", "13583140 156 16444164560644342509", "13631057 29 18056752351253569471", "13836976 161 18407761438982220606", "13862211 1 18338795607581378170", "14528608 73 18341891913739559709", "15475509 35 16515949395117455024", "17138139 8 17628605804520514135", "17844677 252 18409170983051644237", "19489759 90 16008744715452189589", "200 152 18272084985891883577", "20028762 73 18201997699279427166", "204376 136 18410013277440061655", "20645477 70 18334571296312206347", "21033648 29 18041543815638393485", "21033650 10 16413824593906683176", "21054139 6 18272358819958537151", "21236236 1 18267021833472376523", "21267235 1 18339930316592440158", "21623969 137 18335712654328522147", "21709351 56 18340765940618027517", "23402539 116 17346877836660335337", "23536379 177 16056884610964112724", "23557571 272 16950844700696821213", "23558518 356 17540527355207737592", "23559900 14 16950565415926876523", "3060560 45 18410292497838666510", "3178227 256 18335427846314778066", "335352 9 18411139148094503894", "33824 294 18408322159578817018", "34797466 226 14979676653783051697", "42630746 31 18342459218568234078", "465052 167 17895194372800493722", "474 4 18412263956172343681", "474229 33 18409167735839635763", "5104073 3 18338230587184481322", "542803 24 17561367283783589169", "59755656 215 18187645760715776935", "633830 44 18202294597182491029", "8272917 22 18341616971033501431", "9999458 23 18040435508191161134" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41234, 10, -2 }, { 1356, 10, -2 }, { 258, 10, -2 }, { 89, 10, -2 }, { 1201, 10, -2 }, { 213, 10, -2 }, { 1, 10, -2 }, { -326, 10, -2 }, { 12, 10, -2 }, { -379, 10, -2 }, { 0, 10, 0 }, { 14, 10, -1 }, { -7, 10, -2 }, { -3, 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 { 894291, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 226, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 13, 59, 49, 40, 32, 42, 69, 53, 29, 16, 68, 57, 27, 36, 44, 25, 72, 58, 30, 71, 47, 6, 61, 26, 15, 50, 65, 56, 5, 54, 60, 2, 34, 28, 18, 1, 39, 31, 17, 23, 63, 73, 8, 66, 19, 74, 20, 24, 7, 70, 45, 67, 62, 43, 9, 64, 11, 3, 12, 21, 4, 46, 38, 14, 41, 51, 35, 37, 22, 48, 33, 55, 10, 52 } } } } }, 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 -0.18", "10 -0.15", "11 -0.15", "12 0.42", "13 -0.14", "14 0.49", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.47", "2 -0.36", "20 -0.15", "21 0.28", "22 0.15", "23 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.62", "5 -0.62", "6 0.08", "8 0.31", "9 0.08" } }, { 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 { 4, 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 2 acceptor", "1 3 acceptor", "1 5 acceptor", "3 4 5 19 cation", "6 13 15 16 17 18 20 rings", "6 4 5 7 8 14 19 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers 1 } } }