2970781 -OEChem-05052423523D 38 41 0 0 0 0 0 0 0999 V2000 3.8529 1.4588 -0.9569 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -2.1333 0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 -0.2543 -0.7703 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -0.4820 0.7138 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 0.1599 0.9533 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 -0.5590 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 1.7426 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 0.1725 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 -0.3007 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9214 0.9260 -0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 -0.6398 -1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6625 -1.1119 0.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 1.6414 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 1.1704 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0523 -0.3918 0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 -1.3683 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0743 -1.3206 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1099 0.1017 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 1.1884 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 2.7915 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 0.1069 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0236 -0.7021 2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 1.3480 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 1.0430 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 -1.6851 -1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -0.2569 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -1.0607 1.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 -2.1687 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1255 2.2359 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 2.0609 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4858 1.2515 2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.7565 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 0.1667 1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3798 -1.4356 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0019 -1.0194 -2.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 -2.4235 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 0.3396 -1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0143 1.8150 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 17 2 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 19 38 1 0 0 0 0 M END > 2970781 > 0.8 > 1 6 2 7 3 4 5 > 11 1 -0.08 16 0.06 17 0.57 18 0.44 19 0.23 2 -0.57 3 -0.49 37 0.37 38 0.15 4 -0.34 5 -0.34 > 5.2 > 8 1 2 acceptor 1 3 donor 1 5 acceptor 5 1 4 5 18 19 rings 6 6 7 8 10 11 13 rings 6 6 7 9 10 12 14 rings 6 6 8 9 11 12 15 rings 6 7 8 9 13 14 15 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002D549D00000001 > 42.1746 > 53.113 > 10366900 7 16443068292175609416 10498660 4 17560798797174302864 10670039 82 18269573697218937724 11132069 177 18272373070227040676 11315181 36 16950281823684126732 11370993 144 16877934989305228848 11370993 70 17458061568972921218 11543360 7 13830126204861412948 12173636 292 16773806848576881005 12186901 62 13758079558863823841 12403814 3 18410855464924509973 12507557 5 17967530216168228644 12596602 18 17530959229076995096 12633257 1 16225770696528826500 12670546 177 13973677356383553864 12788726 201 17834388304831340990 128620 24 17704353264294742308 13024252 1 10665232562301900149 13214271 11 18334013895656712391 13224815 77 18413113848706639252 13583140 156 17023178370626273276 14142880 1 18200319814607793817 14178342 30 16950857903278706059 14787075 74 18264492960854400739 15463212 79 17274243046436565358 16945 1 17315390027391368803 18186145 218 16415487043093075382 19862831 5 12247684859514576756 200 152 18336539495525426591 20281475 54 9079115557661789806 20325693 3 13614525151709214025 204376 136 18408888464202500286 20871999 31 11600010946524629490 21069387 34 13696162872016685563 21250096 35 8502377719948975916 21524375 3 18343865528500526942 21623110 236 17701251670874071192 22094290 60 14117800215075704635 22646028 28 7997971275996705444 22854114 59 18260831501181481894 23175994 123 11097857393318391271 23198884 109 16343431686870459940 232386 152 12612762293390678366 23402539 116 15285350739624232551 235170 7 15267348422573131692 23557571 272 16701454714034501126 23559900 14 18117554024912723362 27216 239 18411423903592830665 296302 2 18186238416176296655 3004659 81 11815629566705317356 3268164 11 16988555822961784276 347723 3 14923941289360217059 351380 180 18334290976850444896 4028521 119 17775281664402351764 4340502 62 17676492701337244515 474 4 18407758140679406662 4921388 177 15267338565269337861 5161694 15 13470412132375454400 5281201 14 14979963588232641232 559249 180 8141269522506307204 5924683 9 16443349835697828019 633830 44 18410017615668390894 9981440 41 18334571313539568419 > 374.05 9.36 1.77 1.37 11.4 0.06 0.17 3.19 1.16 -0.03 -0.06 -0.71 -0.02 -0.33 > 802.244 > 209.9 > 2 5 10 $$$$