71103226 -OEChem-04262401203D 53 56 0 1 0 0 0 0 0999 V2000 -0.5960 -2.9420 0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2086 0.6106 -2.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 1.5630 -2.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5938 2.5474 -0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3489 2.1974 -1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 -0.9935 1.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9621 1.8510 -1.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6675 1.9501 1.9719 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9995 -1.4231 -1.4922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4857 2.1359 2.7047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -1.1379 -0.8610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9117 -1.1902 -0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5425 -1.5314 0.2305 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4803 0.3635 -1.1868 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0055 -1.5069 -0.4225 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9011 -1.4775 1.0264 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0741 0.2050 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 0.7745 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 1.2474 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 -0.9340 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 -0.5987 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 0.8995 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9734 0.8053 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 0.2494 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4599 -0.9106 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4186 -1.5893 1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 0.7359 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9019 -2.5729 -2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 1.6806 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 -1.0847 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8464 0.0763 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.7189 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -1.8688 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -1.0448 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 -2.5200 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9776 -2.5689 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 0.1593 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -1.0377 3.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -1.4296 2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -0.5642 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -3.3893 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 1.5711 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 -2.4952 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 2.7275 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7041 -2.5187 -3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 -2.6027 -2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 -3.5138 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 2.5381 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5652 -1.5970 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8488 0.4541 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 1.8818 2.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 2.7483 3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9191 2.0162 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 41 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 18 2 0 0 0 0 4 19 1 0 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 48 1 0 0 0 0 6 21 2 0 0 0 0 7 27 1 0 0 0 0 7 53 1 0 0 0 0 8 29 2 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 9 40 1 0 0 0 0 10 29 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 30 2 0 0 0 0 26 43 1 0 0 0 0 27 31 2 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 71103226 > 0.8 > 1 5 2 3 4 > 40 1 -0.68 10 -0.8 12 0.14 13 0.28 14 0.48 15 0.33 16 0.14 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 -0.14 21 0.49 22 0.05 23 0.03 24 0.03 26 -0.15 27 0.08 28 0.27 29 0.62 3 -0.57 30 -0.15 31 -0.15 4 -0.53 40 0.36 41 0.4 42 0.4 43 0.15 44 0.45 48 0.45 49 0.15 5 -0.53 50 0.15 51 0.37 52 0.37 53 0.45 6 -0.57 7 -0.53 8 -0.57 9 -0.9 > 2.6 > 17 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 1 9 donor 6 11 12 13 14 17 18 rings 6 11 14 15 19 21 23 rings 6 12 16 17 20 22 24 rings 6 20 24 26 27 30 31 rings > 31 > 6 > 0 > 0 > 0 > 0 > 1 > 420 > 043CF2FA00000001 > 95.4743 > 86.413 > 10165383 225 15338849655200247705 11007060 377 17895473735027886188 12107698 1 17489295438574597200 12166972 35 18190170386038222471 12236239 1 18409448111383885383 12422481 6 18115878403519472040 12633257 1 18341054034213168072 12714826 92 14345804842011262377 12788726 201 18058729251004862223 13140716 1 17608383659085427302 13224815 77 17240476988470413942 13544653 18 16950287290955877036 13583140 156 16415187971192663790 13965767 371 17976847301566535217 14068700 675 18128800019120565679 14294032 229 17775013345754468745 14341114 328 18340498793710277536 14840074 17 17822023024653743660 14955137 171 18116449050497399234 15163728 17 16484741857511779785 15209289 33 18186804690534677466 15209294 21 18342462512591651440 15219462 58 17201610338733920951 15238133 3 17989211400341808704 17349148 13 18338791316481782030 200 152 18261660558687195031 20739085 24 17968394363608912636 20775438 99 16111726378522054415 21033648 29 16226037933714954198 21033650 10 17702409349813109506 21623110 236 18187086199686711436 21756936 100 17846494786312870136 23557571 272 16988572315999944245 23559900 14 17897998273722972620 3633792 109 18263343919763624367 392239 28 17313106367214701586 460360 51 17896600583732156942 469060 322 16733551657419822835 5081480 168 17697609792590278702 5104073 3 17894898600099369720 57527295 17 16227142913401087407 7808743 9 17774729658094419945 9849439 229 17056137116686136201 > 581.05 10.61 2.57 2.26 9.39 0.03 -0.08 0.24 -2.27 -2.21 -0.05 -1.82 -0.52 -3.36 > 1285.393 > 304.3 > 2 5 10 $$$$