57392478 -OEChem-05042415453D 54 58 0 1 0 0 0 0 0999 V2000 1.1100 1.4262 0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 1.5714 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 3.5893 1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9935 2.9352 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 1.7172 -2.5861 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 -0.6430 0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -2.8108 0.2163 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -0.5832 -1.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -2.7963 -2.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -1.5614 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1719 -4.7282 -1.4718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 1.6500 -0.2246 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6637 3.0374 0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4118 0.8075 0.7516 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1845 2.7500 0.2357 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3736 2.7560 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3863 -1.2002 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 -1.6496 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -2.5444 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8975 2.3593 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 2.6397 -1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5322 2.1054 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 -3.3526 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 0.6133 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 -0.0814 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 -1.4658 -1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -1.4439 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0139 -0.3235 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4755 0.3195 2.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -2.4296 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -0.6553 2.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8969 -2.0082 2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 1.3371 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 3.7376 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 0.7938 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 3.4373 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 1.8490 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6622 3.6169 -1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0482 2.2162 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7795 4.4609 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9895 -1.4770 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4651 3.7226 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 2.1892 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8708 2.6128 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 2.3374 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -1.0565 -2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7862 -0.2239 -1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8731 -2.4355 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 1.3690 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 -5.1459 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -5.2945 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9638 -3.4829 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -0.3516 3.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -2.7483 3.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 0 0 0 0 3 13 1 0 0 0 0 3 40 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 20 2 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 2 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 26 1 0 0 0 0 9 23 1 0 0 0 0 9 26 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 48 1 0 0 0 0 11 23 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 46 1 0 0 0 0 27 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 57392478 > 1.6 > 1 34 37 38 17 24 47 74 11 75 69 22 36 30 50 12 44 23 72 40 65 67 68 57 48 9 70 25 19 43 20 63 59 35 53 66 26 2 14 31 60 27 32 28 33 16 7 51 4 52 3 55 58 6 64 71 45 13 18 39 56 29 73 54 49 42 21 10 41 61 76 46 15 5 62 8 > 43 1 -0.56 10 0.03 11 -0.9 12 0.28 13 0.28 14 0.54 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.66 21 0.06 22 0.18 23 0.41 24 -0.18 26 0.47 27 -0.15 28 -0.3 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 39 0.4 4 -0.43 40 0.4 41 0.15 46 0.15 47 0.15 48 0.27 49 0.15 5 -0.57 50 0.4 51 0.4 52 0.15 53 0.15 54 0.15 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 8 > 18 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 26 cation 5 1 12 13 14 15 rings 5 10 24 25 27 28 rings 5 6 7 17 18 19 rings 6 25 27 29 30 31 32 rings 6 8 9 17 19 23 26 rings > 32 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 036BBD5E00000001 > 65.0388 > 92.058 > 10675989 125 15305878222072511820 12156800 1 10886710234052474645 12293681 4 17473535855146555326 12422481 6 18265309791131177704 12539773 59 15750961245927862867 12633257 1 18191304883941888953 12788726 201 17543079978731116370 1361 2 18124022684252929263 13615921 28 16456544726692238775 14114206 34 16534816717664162964 14251757 17 17689432689932658715 19591789 44 18340205297378444828 19930381 70 17980761533159643669 20764821 26 17331135900856949454 238 59 18195215915516311261 3380486 145 17980498770701762323 3493558 16 17556874520617436489 35225 105 15083292722687280151 469060 322 17258485077340668154 57527452 28 17627809822188662631 5845 1 10079675433604708243 9925002 15 16827005966909381345 > 599.31 6.11 5.18 2.27 0.5 0.27 0.42 -2.28 0.4 -2.96 -1.61 0.93 1.07 2.19 > 1323.455 > 318.7 > 2 5 10 $$$$