60138205 -OEChem-04182418553D 54 57 0 0 0 0 0 0 0999 V2000 -1.0571 -2.0967 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0423 -0.3629 0.7288 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.8439 -2.1861 0.9721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 2.0392 -0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 3.0992 1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 -0.0785 -0.7159 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3662 1.8809 -0.9052 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7175 -2.6704 1.0383 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9457 -0.9705 0.6779 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4104 2.8198 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2452 2.4514 -0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 2.1692 -1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 2.6909 2.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 2.3244 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 1.2828 -0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2386 -0.7250 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 -0.8903 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 -0.2095 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4916 1.1426 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 -1.3803 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -0.6967 -2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5544 -0.9146 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 1.7870 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 -2.0075 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7839 -0.2607 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 1.0891 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 -1.3236 -2.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 -1.9792 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0944 -2.6990 2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9969 -3.3250 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 3.8800 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 2.4620 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 3.4863 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 1.8158 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6519 3.2077 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 1.8465 -2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 3.3252 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 1.6585 2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3175 1.2699 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 2.6893 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 2.9439 2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 -1.3712 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3667 -0.2246 -3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -1.9688 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 2.8418 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 1.6324 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5533 -1.3080 -3.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6579 -2.4526 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -3.2511 3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1209 -3.2007 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 -1.6870 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -3.7945 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -2.6072 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 -4.1235 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 9 1 0 0 0 0 3 9 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 24 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 42 1 0 0 0 0 21 27 2 0 0 0 0 21 43 1 0 0 0 0 22 25 2 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M CHG 2 2 -1 9 1 M END > 60138205 > 0.8 > 1 18 24 26 19 21 5 12 2 11 3 9 20 4 10 22 23 7 17 16 6 25 15 14 8 13 > 38 1 -0.57 10 0.27 11 0.27 12 0.33 13 0.27 14 0.27 15 0.45 16 0.12 17 0.54 18 0.09 19 0.18 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 0.13 26 -0.15 27 -0.15 28 -0.15 29 0.37 3 -0.52 30 0.37 4 -0.81 41 0.36 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.9 6 -0.24 7 -0.63 8 -0.84 9 0.91 > 6.2 > 12 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 8 cation 6 16 20 21 24 27 28 rings 6 18 19 22 23 25 26 rings 6 4 5 10 11 13 14 rings 6 6 7 15 17 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0395A2DD00000001 > 118.5923 > 61.008 > 11963148 33 18048033262267799643 12236239 1 17605286085843789934 12422481 6 18123152841838644224 12788726 201 18051423868485604942 131258 43 17700719276272627078 13140716 1 18338799996980094941 133893 2 17980722131092981164 13533116 47 18413110584926983899 13540713 4 18261659399299551125 14178342 30 17977662339992291607 14739800 52 17131834317454940441 14955137 171 18199466563176775710 15420108 30 17773302646878533662 15475509 35 18113902637096616467 17980427 23 17345448492976735622 20600515 1 17907858401827144620 20691752 17 17530971271627209549 21033648 29 16772095935401364219 21344244 78 17560797697894530793 21421861 104 18260822739363919154 21792934 111 18333732400144415513 21859007 373 18042107784031671469 22182313 1 18261382356839677997 23419403 2 18119784968686895252 23559900 14 18260830384811998493 3411729 13 18270962448717723360 5104073 3 18341344336048922329 5895379 119 16341479919959742921 59755656 215 18339082704032027972 7495541 125 18335988570979313079 81228 2 17266384574908312460 9841814 1 18341616979850256774 9896288 288 15892494819510576457 > 569.89 11.83 4.09 1.83 18.7 1.05 -0.11 -5.8 -4.28 -5.99 -1.94 -2.4 -0.15 1.3 > 1235.254 > 310.9 > 2 5 10 $$$$