5999 -OEChem-04242402023D 79 81 0 1 0 0 0 0 0999 V2000 0.2650 0.2375 0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 2.3563 0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 -0.1075 0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -0.6856 -1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 2.1671 2.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 -1.6228 1.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 1.2197 -1.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -2.6470 1.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5112 -4.0721 0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 -4.1431 -1.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 3.0793 0.4647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 -0.6360 -3.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 2.3179 -0.6039 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -0.5916 0.8819 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 -1.4527 1.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 2.2678 -2.9029 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 4.1841 -1.9604 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1895 -2.7812 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7789 -1.6694 1.1896 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 1.0302 0.2396 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5921 0.2651 0.5531 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5750 2.3278 0.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6283 0.9916 0.8266 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5319 0.8914 -0.4783 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0027 -1.1638 0.9134 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0012 0.7975 -0.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3353 3.2194 0.7259 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4685 -1.2601 1.3369 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4051 -0.6335 0.3029 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7733 -0.4452 -0.3264 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5726 -1.6735 0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6895 -2.9261 0.1307 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9924 -3.0868 -1.2250 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2955 -1.7878 -1.6475 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2891 4.3707 1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 2.8901 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -1.8713 -3.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 2.8569 -1.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3199 -0.5830 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5017 -1.6306 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9356 1.0995 -0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 0.8619 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6553 0.5427 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 0.3574 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 -1.8374 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 1.4779 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 3.6194 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -0.8049 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 -1.2155 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 0.4012 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3748 -1.8612 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 -2.8928 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 -3.3898 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -1.5715 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 4.0087 2.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 4.9569 1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1506 5.0341 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 3.1190 -1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6571 1.4523 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -1.0423 2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 -2.3482 1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 0.5596 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5506 -3.0973 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -2.6704 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -2.0387 -3.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1743 -4.1173 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 -3.8702 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0571 0.4319 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 -0.4974 2.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0810 -0.9836 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -0.7106 -4.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 1.2970 -2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9852 2.8082 -3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 4.7530 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2269 4.6322 -2.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8698 -3.5293 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 -2.9457 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3820 -2.4724 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1540 -0.8927 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 22 1 0 0 0 0 5 59 1 0 0 0 0 6 25 1 0 0 0 0 6 60 1 0 0 0 0 7 26 1 0 0 0 0 7 62 1 0 0 0 0 8 28 1 0 0 0 0 8 63 1 0 0 0 0 9 32 1 0 0 0 0 9 66 1 0 0 0 0 10 33 1 0 0 0 0 10 67 1 0 0 0 0 11 36 2 0 0 0 0 12 37 1 0 0 0 0 12 71 1 0 0 0 0 13 24 1 0 0 0 0 13 38 2 0 0 0 0 14 29 1 0 0 0 0 14 40 2 0 0 0 0 15 31 1 0 0 0 0 15 39 1 0 0 0 0 15 61 1 0 0 0 0 16 38 1 0 0 0 0 16 72 1 0 0 0 0 16 73 1 0 0 0 0 17 38 1 0 0 0 0 17 74 1 0 0 0 0 17 75 1 0 0 0 0 18 40 1 0 0 0 0 18 76 1 0 0 0 0 18 77 1 0 0 0 0 19 40 1 0 0 0 0 19 78 1 0 0 0 0 19 79 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 27 1 0 0 0 0 22 36 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 35 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 34 37 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 5999 > 1.2 > 1 3 13 23 17 25 7 32 30 27 21 28 24 16 14 26 19 6 18 15 2 11 9 22 5 31 29 20 8 4 12 10 > 56 1 -0.56 10 -0.68 11 -0.57 12 -0.68 13 -0.7 14 -0.7 15 -0.9 16 -0.85 17 -0.85 18 -0.85 19 -0.85 2 -0.56 20 0.28 21 0.28 22 0.34 23 0.56 24 0.25 25 0.28 26 0.28 27 0.28 28 0.28 29 0.25 3 -0.56 30 0.56 31 0.27 32 0.28 33 0.28 34 0.28 36 0.45 37 0.28 38 0.55 39 0.27 4 -0.56 40 0.55 5 -0.68 58 0.06 59 0.4 6 -0.68 60 0.4 61 0.36 62 0.4 63 0.4 66 0.4 67 0.4 7 -0.68 71 0.4 72 0.4 73 0.4 74 0.4 75 0.4 76 0.4 77 0.4 78 0.4 79 0.4 8 -0.68 9 -0.68 > 12.4 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 12 donor 1 15 cation 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 4 13 16 17 38 cation 4 14 18 19 40 cation 5 2 20 22 23 27 rings 6 21 24 25 26 28 29 rings 6 4 30 31 32 33 34 rings > 40 > 15 > 0 > 0 > 0 > 0 > 1 > 4 > 0000176F00000001 > 123.8131 > 152.516 > 10622 236 18333728018465110848 10940486 97 18337111172704674260 12166972 35 17676490566458942908 12422481 6 17489040317491230807 12553582 1 18200305649757600379 12633046 712 18049711117164416527 12788726 201 18340780324236199977 13009979 54 18411417332546120616 13726171 33 17627261127274362393 14068700 675 18408319999742887560 14279260 333 18262794065430207138 14705955 166 16486980544521097131 14844126 61 18343015567251731011 14856354 85 18270961349059020102 15297060 5 17915736475527886585 15320294 125 18410855438954460671 15406563 5 18261112963510901541 15439362 3 17333652674599538537 15484559 13 14505069844693444876 15968369 26 17543607082728853017 19319366 153 18047194330235803143 20511986 3 18263914463267334048 21033648 29 15984563190503395667 23598288 3 18343297080967536613 24893989 43 16475164440819111359 249057 3 18188487974186462629 463206 1 18267024049279447043 5080951 261 17978197532500571450 57527293 21 17059764637505654144 86090 222 16461913161098511883 > 717.88 13.71 5.36 2.31 14.95 1.82 -1.91 -9.59 4.91 -3.6 -0.36 -0.08 0.17 -4 > 1492.002 > 400.6 > 2 5 10 $$$$