60193606 -OEChem-04232423533D 78 82 0 1 0 0 0 0 0999 V2000 5.5574 -1.6878 -2.4154 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 1.1909 1.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 1.6028 -0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 2.7421 -3.9385 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5428 1.8788 -1.4633 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 1.6194 1.2286 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0810 -1.1687 -1.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 2.0407 -0.7472 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0010 1.2551 0.5894 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1597 1.4187 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9654 1.9227 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 3.2919 -1.7238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2436 2.0951 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3819 -0.3304 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5898 1.1003 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 -1.1351 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4572 0.0973 2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 -0.6150 1.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -2.4865 -0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 -0.0215 2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9932 -2.4744 -1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 3.4471 -2.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 4.0044 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 0.2632 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 2.5936 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -0.7648 -3.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 -0.7115 2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 -3.7207 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 0.4906 3.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -3.6353 -2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8621 -0.2847 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 -4.8903 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5982 -0.2065 3.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6576 0.3974 4.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 -4.8459 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -0.7409 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -0.3368 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -1.2490 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2073 -0.8451 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0136 -1.3010 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 3.0730 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 0.2316 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 1.6764 -2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 0.3350 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7586 1.6443 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7811 3.0055 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 3.7345 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 2.5557 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 2.7197 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 1.0972 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 0.2548 2.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 -0.8399 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 3.0789 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 4.5047 -3.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 3.8090 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0897 5.0885 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 3.7451 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8771 -0.4483 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 0.2266 2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 2.5772 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2923 2.4238 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 3.6076 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 -1.5123 -3.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 0.1881 -3.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 -0.7036 -3.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -3.7719 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 -1.1719 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 0.9651 4.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 -3.6105 -3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 -5.8431 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6343 -0.2804 3.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 -5.7660 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 0.7954 5.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 2.8798 -4.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 -0.7299 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2971 0.0153 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 -0.8857 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8508 -1.6968 -1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 74 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 73 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 60193606 > 1 > 1 29 67 40 28 42 13 68 55 49 66 39 62 27 11 69 30 15 48 36 32 59 60 4 22 41 21 3 9 47 52 61 65 46 50 26 51 25 57 45 5 56 38 19 54 6 58 31 14 23 2 7 33 24 35 37 16 64 34 8 17 53 18 44 20 43 12 10 63 > 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B4600000001 > 123.6666 > 50.837 > 10305334 12 17130726988733666123 107951 10 17243003563022410805 10928967 22 18407758149565390394 11387372 6 17630348380189778694 11578080 2 17764893298940384441 11607047 141 17175471903118033475 11607047 403 18045786685645198489 12082328 90 17313111809629718938 12156800 1 16593131713703954353 12608794 3 18342752809705643893 12633046 712 17702942668734727200 13135754 10 17749400225905336457 13690498 29 18260830419245310172 14114206 34 16660906859827150836 14856354 85 17313394387257659192 14950920 106 17774161348211307882 15361156 5 17822284734634699860 15444296 8 17604167985781809051 15484559 13 17102246227460113301 15968369 153 17894911884016809140 20764821 26 17751368502322589530 20771845 38 18339917096430402651 22907989 373 14346617436833645899 24204213 148 14722480203667855923 3383291 50 18336535045854691343 376196 1 15408400276748691921 4015057 19 17487869342214021596 469060 322 18114471140279584474 484985 159 18202276983500426578 5080951 261 18188478091609061824 508706 21 18339909477290184406 513202 73 18041290906061185939 > 783.36 12.17 5.15 4.07 30.7 3.64 -1 4.28 -3.82 -4.92 4.03 -5.3 -1.88 1.95 > 1694.538 > 431.7 > 2 5 10 $$$$