59680344 -OEChem-05092413563D 51 54 0 0 0 0 0 0 0999 V2000 2.4840 2.3529 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 -0.9054 0.8116 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9973 1.6570 -0.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -3.3108 -0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 1.9096 -0.3645 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3959 0.5713 1.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -1.5903 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 -1.6018 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9646 -0.1744 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 -2.2790 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 1.8243 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5874 0.6261 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1071 -2.3179 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 -1.1281 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -3.6725 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 3.1123 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 -2.1256 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 3.0507 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0863 -3.7115 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 -4.3888 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1813 -1.4821 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 0.1615 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 1.0968 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 -0.5468 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 0.7425 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5114 4.2631 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 4.2180 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 2.6332 -1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3604 -1.4518 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 2.4673 1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1315 0.4086 -1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 -1.8116 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 -0.5857 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 -4.2789 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 3.0738 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 3.0294 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 -4.2694 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 -2.4822 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 0.3947 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 -5.4741 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8161 5.2248 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5099 5.1610 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 2.0295 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 2.5442 -0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1522 3.6794 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9617 -2.3775 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 -0.7294 -0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2962 -1.6799 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9921 3.1441 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 1.8471 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 3.0657 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 25 1 0 0 0 0 3 30 1 0 0 0 0 4 17 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 12 2 0 0 0 0 10 15 2 0 0 0 0 11 18 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 34 1 0 0 0 0 16 26 2 0 0 0 0 16 35 1 0 0 0 0 18 27 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 40 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 59680344 > 0.8 > 2 17 52 27 51 47 10 32 43 22 30 3 16 21 33 18 9 31 48 5 38 34 19 14 13 20 15 1 49 8 44 35 45 29 23 26 28 50 11 41 4 25 40 36 39 24 37 46 12 7 42 6 > 42 1 -0.36 10 0.12 11 0.14 12 -0.3 13 -0.15 14 0.09 15 -0.15 16 -0.18 17 0.54 18 -0.11 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.08 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.33 6 -0.57 7 -0.55 8 0.05 9 0.17 > 7 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 5 6 11 cation 5 5 6 9 11 12 rings 6 14 21 22 23 24 25 rings 6 5 11 16 18 26 27 rings 6 8 10 13 15 19 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 038EA65800000002 > 121.1194 > 50.872 > 10050765 1 18410855478505581600 100830 39 18340203107319826040 10439779 11 18267009579945843216 10670039 82 18193855940498491668 10937287 8 18123470471549053089 11014199 57 18335707207740148566 11370993 70 18267300920104190905 11513181 2 17843114797222280559 12107183 9 18046615712643444738 12788726 201 18120672458842198935 12978246 48 18337116665830897233 1361 2 18048029667601309981 138480 1 16609136007357574507 14363568 33 16899071764640838707 14394314 77 18123196963874125585 15003188 8 18118961382421117984 15320467 1 18338797801734971800 15400415 2 18050285865140447764 15420108 30 18120367653466291619 17844677 252 18410579522082363570 20642791 105 18409441471543638075 21033650 10 18190485872919095702 3117164 225 18265602205315919914 350125 39 18337675337806922454 4144715 1 18408892828470015554 463206 1 17831305260972123331 469060 322 18123486122272905835 474 4 17546725955336180361 550186 7 18129111176600168756 6328613 192 18334022671029525684 6523845 18 17766034643080208777 653340 110 18339637953467933056 9981440 41 18193556671461399339 > 578.97 11.57 6.38 1.03 15.48 0.46 0.02 1.3 0.97 -8.79 0.2 -0.07 0.92 -0.3 > 1275.194 > 313.3 > 2 5 10 $$$$