645682 -OEChem-03282420343D 29 31 0 0 0 0 0 0 0999 V2000 -6.5636 -0.6112 0.2247 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8278 -1.7740 -0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 0.3327 -0.6198 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 1.7038 0.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 -0.2170 1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 -0.2026 -0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 0.5902 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -0.6273 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 0.4152 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -0.7155 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 1.7234 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 1.6313 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1267 0.6618 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 -0.6029 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1854 -1.6959 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.0705 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 0.0005 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4013 -0.9389 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1332 0.7341 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -0.9677 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 0.6306 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -1.6615 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 2.6791 0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 2.5135 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 -2.6624 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -1.5809 1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 1.4350 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 -1.6296 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 1.2375 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 13 2 0 0 0 0 5 17 2 0 0 0 0 6 20 2 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 M END > 645682 > 0.6 > 1 26 48 17 27 41 10 51 47 39 42 54 50 30 43 49 16 14 29 25 3 24 31 37 33 8 36 28 4 38 45 34 32 13 15 9 6 12 52 40 2 20 22 18 11 21 35 53 23 44 19 5 46 7 > 29 1 -0.14 10 -0.15 11 -0.15 12 -0.15 13 0.47 14 0.15 15 -0.07 16 0.09 17 0.63 18 -0.15 19 -0.15 2 -0.16 20 0.16 21 0.16 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.23 4 -0.57 5 -0.57 6 -0.62 7 0.09 8 0.08 9 0.08 > 3 > 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 2 7 8 13 14 15 rings 6 6 16 18 19 20 21 rings 6 7 8 9 10 11 12 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009DA3200000001 > 68.2342 > 35.552 > 10 15 17489574689628595762 10299344 5 18334579036138705338 10595046 47 18334014986926798884 10968037 39 18260550043400386751 11045515 52 17530960289332751708 11128504 68 17894912949431760612 11315181 36 18410294726678766537 11524674 6 16702301260863366871 12107183 9 17614557039145140824 12236239 1 18114184124884031236 12507557 5 13901903445035870619 12616971 3 17822009796481571316 13167823 11 18333447625820334042 13288520 33 18411418427978838165 13533116 47 18040994021353955034 13862211 1 18341890823055223935 14251764 18 18410859867566402411 14341114 176 18059853995480872464 14386348 63 16917351433273277068 14573314 32 17346607343661513852 15042514 8 18127409171767507151 17804303 29 18202280333691072305 17834072 33 18260829310843073980 17844677 252 18131354128465160984 1813 80 17603875455163659726 18927931 339 18131069364118235263 19489759 90 17632577145797968939 200 152 17312819368424913380 20645477 70 15502643859719804594 21033648 29 15984811597793171706 21267235 1 18410298042789066923 22950370 63 18407758144768600004 2297311 6 18131358500757477780 23035841 295 18408886239272057099 23175994 123 16415479367443218440 23402539 116 18411415107272929244 23522609 53 18192179090049553580 23536379 177 18410856551603762522 23559900 14 18270673307155902209 2838139 119 13613970950926149995 3004659 81 18408606951124562742 335352 9 18412824712389098029 34797466 226 17917439760942192828 351380 180 7925910379018170086 351380 3 18260544532625290042 4214541 1 18412544297119640468 4325135 7 18114183047242690598 4340502 62 14189582961540713141 4463277 17 18335420183797748477 5104073 3 18343301508767790768 5385378 56 17417547812838670143 542803 24 18040436585842895372 559249 180 18335698313316474495 59755656 215 17846504711745323894 59755656 520 13326850024830156957 7495541 125 18201434805344787552 > 405.58 15.49 1.53 0.94 5.65 0.15 0.11 -3.24 0.26 -1.34 0 0.71 -0.06 -1.19 > 891.211 > 217.8 > 2 5 10 $$$$