3233449 -OEChem-03292409253D 42 45 0 0 0 0 0 0 0999 V2000 3.6104 0.6006 2.5892 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 1.0342 2.0219 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 -1.0149 1.9791 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 3.1172 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 1.0582 -0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 0.6037 -0.4454 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -1.6694 -0.4681 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0754 1.4638 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 2.0715 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 0.1198 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4303 2.0549 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 2.6308 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -1.2360 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5405 -2.1188 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 -0.3328 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 -1.7173 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 0.1408 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7969 -3.4837 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 0.4354 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 -3.0862 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -3.9701 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 0.3098 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 0.8928 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 0.2695 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 0.7673 -2.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7962 1.0588 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 0.6138 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4732 2.2140 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6302 2.8775 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9118 1.6416 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9166 2.4644 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0968 1.2927 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 1.8716 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 3.4662 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7745 -1.0488 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -4.1964 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1551 -3.4618 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -5.0403 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 0.0877 -2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0501 1.1262 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2743 0.8966 -3.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8026 1.4151 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 3233449 > 0.8 > 1 3 5 6 4 2 > 32 1 -0.34 10 0.41 11 0.28 12 0.28 14 0.31 15 0.62 16 -0.15 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 1.16 25 -0.15 26 -0.15 3 -0.34 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 41 0.15 42 0.15 5 -0.84 6 -0.62 7 -0.62 8 0.37 9 0.37 > 4.2 > 7 1 4 acceptor 3 5 6 10 cation 3 6 7 15 cation 6 13 14 16 18 20 21 rings 6 17 19 22 23 25 26 rings 6 4 5 8 9 11 12 rings 6 6 7 10 13 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003156A900000001 > 88.6903 > 35.699 > 10165383 225 17982205307569439569 10319926 262 18270388499922457840 10498660 4 18413112740378801716 1100329 8 18050857615106851070 11049842 53 18337674114379806550 11582403 64 16517344619401266973 11595378 159 18187653556371641243 11640471 11 17894349990529773660 11796584 16 18341623582022398654 12107183 9 18189611649674402578 12160290 23 18339069488929302927 12236239 1 17532366659752697590 12549972 3 17917712392375473762 12553582 1 18047471415872832623 12716301 132 18341891917797085266 12788726 201 18116431634115526635 13009979 54 17896296152318766858 13140716 1 18192156997111796515 13726171 33 18198640997759751408 13965767 371 17968377832159062588 15806764 133 17702958048843782496 15842332 3 17749100132387373930 16752209 62 18336540629075240671 16988056 13 16603491135819775901 20510252 161 18341336707364194595 20600515 1 17687164800992296979 21792961 116 17560262279499323348 22182313 1 17560521828198417608 2255824 54 17762906459590399775 22907989 373 18264203780779772981 23557571 272 18200597015548154236 23559900 14 18272101452991442142 238 59 16558745702836421196 244849 19 17632578258178921334 283562 15 18264777730102935799 458136 41 18123202199344034269 469060 322 18336841861697740897 474 4 18122343485010391741 57527295 17 17130718179697239004 6049 1 17702956957874207112 621550 5 17340721825569686674 7615 1 17676755578551688486 7808743 9 18409456894497463036 81228 2 18267029525711058087 84936 182 17840302221098774801 9849439 229 18196364828159216545 > 492.43 8.7 3.87 1.85 4.09 2.61 -0.57 -5.72 1.3 -7.15 -0.2 2.41 -0.79 -0.26 > 1092.488 > 263.4 > 2 5 10 $$$$