57049119 -OEChem-04252407463D 53 57 0 1 0 0 0 0 0999 V2000 2.3853 1.9954 1.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 3.4770 -1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 1.6616 -1.3891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 3.0636 2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7917 -1.6118 0.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 0.1428 -0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4773 -1.8458 -0.3536 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -0.5555 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 -2.9832 0.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8674 -4.4211 -0.2017 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 -0.9049 -1.8356 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 2.3218 -1.2240 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3917 1.6449 0.0965 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5584 2.7327 -1.0156 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4996 2.9666 0.4879 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1246 2.8297 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -0.7814 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -0.5448 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1393 -2.0078 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 -3.1366 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 -1.7209 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 -2.5272 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6148 -1.6246 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5248 -2.8257 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8766 -0.2325 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 0.1943 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0343 -2.0087 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 0.7082 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8481 1.5202 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0599 2.0380 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6375 2.4355 -0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 1.6682 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 1.9819 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2633 3.6280 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 3.9469 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 3.5541 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 1.8201 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7349 3.1736 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 1.5192 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 -0.0462 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 2.9731 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5545 -3.4657 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 -2.0517 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 -3.3611 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 -3.4629 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 -2.9673 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8504 -4.5386 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -5.2255 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -0.8971 -2.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 0.4179 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 1.8307 -2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 2.7683 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9288 3.4737 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 13 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 21 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 20 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 27 2 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 57049119 > 1.4 > 1 35 32 64 60 36 80 15 51 57 42 46 9 61 65 38 83 71 84 12 33 87 90 34 76 72 81 44 66 78 14 24 28 92 29 62 52 68 54 21 11 7 43 74 53 50 70 26 17 58 91 56 37 27 13 2 55 39 8 88 22 75 59 77 18 6 25 40 20 31 23 73 82 41 79 67 45 47 10 19 48 30 63 16 3 89 4 86 69 5 85 49 93 > 42 1 -0.56 10 -0.9 11 0.03 12 0.28 13 0.54 14 0.28 15 0.28 16 0.28 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.7 22 0.18 23 -0.18 24 0.28 26 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 38 0.4 39 0.4 4 -0.68 40 0.15 41 0.4 46 0.15 47 0.4 48 0.4 49 0.27 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 0.05 7 -0.57 8 -0.57 9 -0.62 > 7 > 19 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 4 acceptor 1 4 donor 3 6 7 18 cation 3 6 8 17 cation 3 8 9 21 cation 5 1 12 13 14 15 rings 5 11 23 25 26 27 rings 5 6 7 17 18 19 rings 6 25 26 28 29 30 31 rings 6 8 9 17 19 20 21 rings > 31 > 2 > 2 > 0 > 0 > 0 > 1 > 3 > 0366801F00000001 > 69.4419 > 97.128 > 10074138 170 16042759481309154056 10439779 11 18338499920362849714 10815517 723 17622452636291850898 11136131 41 18188197811033731312 11513181 2 17268914581091082693 11578080 2 13481716272056850302 11582403 64 16411524596481562112 12422481 6 18042949043386361016 12769317 202 18336820995992664678 13533116 47 18341044212155244743 13615921 28 18059844035842343069 14117953 113 17187563845945425773 14251764 38 18335139855482178439 14395042 70 15473729886649238337 14466204 15 18337664308816080098 14790565 3 18118695550496021612 14848178 96 18261669358906164871 15064981 194 18410019845215359983 15081414 286 18265064530691185950 15210252 30 18260834735502936918 1601671 61 18408605829806178742 20567600 299 18342453755169295482 20764821 26 18408890654524921569 21585483 110 17613712623264827653 21860390 5 18341896251477538478 221357 26 18341046410925733963 22749437 52 18262795302158351597 23536364 44 18126034721554307164 23559900 14 18412255134146013658 25265897 201 17844550833029216111 463206 1 18342461400501752801 46939830 39 17677348108372198364 5081480 168 17270073543546023991 508706 21 18114173151532552005 > 578.73 10.64 5.25 1.44 6.12 0.6 0.11 -0.61 -3.15 -3.33 0.41 0.9 -0.98 -0.62 > 1278.08 > 307.3 > 2 5 10 $$$$