PC-Compounds ::= { { id { id cid 3432723 }, 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 { cl, cl, o, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21 }, aid2 { 21, 22, 14, 7, 10, 11, 8, 14, 26, 20, 22, 8, 9, 23, 24, 25, 12, 13, 27, 28, 29, 30, 31, 32, 15, 33, 16, 34, 18, 17, 35, 17, 36, 37, 19, 20, 21, 38, 39, 22 }, order { single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 9, below 23, parity any, type tetrahedral } }, 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 { { 38771, 10, -4 }, { 62282, 10, -4 }, { 312, 10, -3 }, { -38795, 10, -4 }, { -1616, 10, -4 }, { 43713, 10, -4 }, { -25186, 10, -4 }, { -15298, 10, -4 }, { -24423, 10, -4 }, { -48108, 10, -4 }, { -39332, 10, -4 }, { -15748, 10, -4 }, { -32426, 10, -4 }, { 6898, 10, -4 }, { -1505, 10, -3 }, { -31727, 10, -4 }, { -23039, 10, -4 }, { 20483, 10, -4 }, { 22866, 10, -4 }, { 30995, 10, -4 }, { 35821, 10, -4 }, { 458, 10, -2 }, { -22506, 10, -4 }, { -15548, 10, -4 }, { -17492, 10, -4 }, { 188, 10, -3 }, { -4903, 10, -3 }, { -45492, 10, -4 }, { -58243, 10, -4 }, { -49758, 10, -4 }, { -34512, 10, -4 }, { -35079, 10, -4 }, { -9511, 10, -4 }, { -3907, 10, -3 }, { -8285, 10, -4 }, { -37896, 10, -4 }, { -22483, 10, -4 }, { 14878, 10, -4 }, { 29674, 10, -4 } }, y { { 9305, 10, -4 }, { 4908, 10, -4 }, { -10312, 10, -4 }, { -14012, 10, -4 }, { -14139, 10, -4 }, { -4425, 10, -4 }, { -8847, 10, -4 }, { -18017, 10, -4 }, { 5633, 10, -4 }, { -6173, 10, -4 }, { -28121, 10, -4 }, { 14224, 10, -4 }, { 9825, 10, -4 }, { -10445, 10, -4 }, { 27524, 10, -4 }, { 23124, 10, -4 }, { 31974, 10, -4 }, { -6427, 10, -4 }, { -1085, 10, -4 }, { -7925, 10, -4 }, { 2637, 10, -4 }, { 777, 10, -4 }, { -9079, 10, -4 }, { -28303, 10, -4 }, { -18301, 10, -4 }, { -14922, 10, -4 }, { 4306, 10, -4 }, { -646, 10, -3 }, { -10256, 10, -4 }, { -31441, 10, -4 }, { -30125, 10, -4 }, { -34609, 10, -4 }, { 1088, 10, -3 }, { 3126, 10, -4 }, { 34413, 10, -4 }, { 26576, 10, -4 }, { 42325, 10, -4 }, { 571, 10, -4 }, { -12092, 10, -4 } }, z { { 25851, 10, -4 }, { 3653, 10, -4 }, { -21322, 10, -4 }, { 4538, 10, -4 }, { 832, 10, -4 }, { -11477, 10, -4 }, { 5959, 10, -4 }, { -1409, 10, -4 }, { 1441, 10, -4 }, { 12643, 10, -4 }, { 8344, 10, -4 }, { 7907, 10, -4 }, { -9009, 10, -4 }, { -9593, 10, -4 }, { 3762, 10, -4 }, { -13156, 10, -4 }, { -6771, 10, -4 }, { -5677, 10, -4 }, { 6841, 10, -4 }, { -14439, 10, -4 }, { 10256, 10, -4 }, { 825, 10, -4 }, { 16642, 10, -4 }, { 2293, 10, -4 }, { -12144, 10, -4 }, { 10325, 10, -4 }, { 968, 10, -3 }, { 23293, 10, -4 }, { 11657, 10, -4 }, { 9189, 10, -4 }, { 17985, 10, -4 }, { 62, 10, -3 }, { 16141, 10, -4 }, { -14384, 10, -4 }, { 8734, 10, -4 }, { -21403, 10, -4 }, { -10011, 10, -4 }, { 14009, 10, -4 }, { -24372, 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 "003461130000001A" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 652472, 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 { 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 { "10319926 262 18337939109709128986", "10498660 4 18337390435631042892", "10646746 165 18339079290054883742", "11545043 162 18410014300075126098", "11595378 159 18187076256963885498", "11640471 11 17314233254626690913", "12035758 1 18335993017420367273", "12107183 9 17536860093060499658", "12236239 1 17095243635375850914", "12403259 415 18201164265127692782", "12596602 18 17458625661772686640", "12788726 201 17894348891324023659", "12892183 10 18261105266929636866", "13402501 40 18202565090012267384", "13583140 156 18270948069167255498", "13994607 96 18411971464446588756", "14081887 123 18408319973762106371", "17357779 13 18270950345668259845", "173720 79 17241600633873107581", "18186145 218 16702297941106515950", "200 152 15430311464467547998", "20510252 161 18336836311988155299", "20600515 1 18126028154686422171", "20645477 56 17988922305845233654", "21033648 29 18059562586455757200", "21065201 7 18335143064097431850", "21304303 282 17608894683506804341", "21792961 116 17988933241728410990", "22182313 1 18060142016298633956", "22956985 138 16962959450166072771", "23402539 116 18341332283806758527", "23557571 272 18411710867738069191", "23559900 14 18338519608503295454", "238 59 17201620178588177692", "3187 122 18335410305452420257", "341906 21 18261105249744304452", "3524813 1 17989483035284511616", "4028521 119 18200866271332546708", "469060 322 18188228549603161017", "633830 44 15554451820780670462", "81228 2 18120406227374438587", "9849439 229 17757263782670105805", "9981440 41 18263075522872951387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43568, 10, -2 }, { 1109, 10, -2 }, { 278, 10, -2 }, { 169, 10, -2 }, { 1073, 10, -2 }, { 133, 10, -2 }, { 24, 10, -2 }, { -37, 10, -2 }, { 272, 10, -2 }, { -462, 10, -2 }, { -17, 10, -2 }, { 113, 10, -2 }, { 1, 10, -1 }, { 223, 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 { 902107, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2513, 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 { 26, 30, 9, 41, 12, 38, 14, 7, 35, 21, 40, 8, 34, 25, 29, 24, 10, 36, 5, 22, 15, 13, 20, 37, 28, 27, 6, 33, 11, 31, 42, 32, 43, 19, 39, 16, 23, 18, 1, 4, 2, 17, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.27", "11 0.27", "12 -0.15", "13 -0.15", "14 0.54", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.18", "20 0.16", "21 0.18", "22 0.49", "26 0.37", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "5 -0.73", "6 -0.62", "7 0.41", "8 0.3", "9 -0.14" } }, { 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 { 6, 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 { "6", "1 3 acceptor", "1 4 cation", "1 5 donor", "1 6 acceptor", "6 6 18 19 20 21 22 rings", "6 9 12 13 15 16 17 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }