71197461 -OEChem-04242410503D 89 92 0 1 0 0 0 0 0999 V2000 5.4668 2.9590 -2.8718 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.2173 -1.5025 -2.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 0.2414 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 0.3359 -2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -3.0294 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 -3.2286 3.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8748 -5.5652 1.0405 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3241 -1.5050 1.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9302 0.6947 1.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 2.6709 -0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1164 5.1435 0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 -0.8842 -1.7789 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0919 -1.9435 -0.4309 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 -0.6362 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 0.4598 -1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7006 -1.4536 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 -0.1083 -2.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 -1.9798 -1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7816 -0.0238 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 -0.5736 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5461 -1.0936 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 -1.4184 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8123 -0.9661 -0.6671 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6865 -3.1248 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9609 -3.1036 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -2.0701 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 0.6625 0.5018 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6791 -0.7447 -0.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 0.5384 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 -3.1816 2.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6181 -4.3613 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 -1.8684 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6646 -0.4973 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0225 2.0302 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 -0.8398 -1.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 1.6716 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 0.2995 -2.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7993 1.5524 -2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 2.9691 0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8335 2.3395 2.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0055 4.2174 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 3.5878 2.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 4.5268 2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4189 -1.0952 2.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4371 3.5038 -1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 6.3941 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5138 1.2174 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4934 0.9618 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 -2.3362 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3566 -0.8360 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0625 0.7149 -3.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -0.7675 -3.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -2.7129 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8297 -2.5027 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4785 0.4960 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3912 0.7270 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8976 -1.6074 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9842 -1.8250 -0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 -1.3230 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -2.4598 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 -0.7730 -1.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5154 -1.9212 -2.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6711 -3.2377 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -3.9972 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4386 -0.0135 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 -4.0664 2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 -2.2889 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3579 -4.3224 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1611 -4.4084 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1985 -1.9469 2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9742 -0.9579 1.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2428 -1.7418 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 -1.7854 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4023 2.6684 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 0.1897 -3.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 1.6191 2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5807 -3.2626 4.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5112 -6.2995 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 3.8279 3.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7918 5.4747 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8556 -1.9888 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1840 -0.5986 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0655 -0.4337 3.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 4.2149 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 4.0401 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3729 2.8689 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 7.0072 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 6.9335 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 6.2741 2.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 14 1 0 0 0 0 2 62 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 20 2 0 0 0 0 5 26 2 0 0 0 0 6 30 1 0 0 0 0 6 77 1 0 0 0 0 7 31 1 0 0 0 0 7 78 1 0 0 0 0 8 33 1 0 0 0 0 8 44 1 0 0 0 0 9 33 2 0 0 0 0 10 39 1 0 0 0 0 10 45 1 0 0 0 0 11 41 1 0 0 0 0 11 46 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 21 33 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 27 29 1 0 0 0 0 27 34 1 0 0 0 0 27 65 1 0 0 0 0 28 29 2 0 0 0 0 28 35 1 0 0 0 0 29 36 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 34 39 2 0 0 0 0 34 40 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 38 2 0 0 0 0 36 74 1 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 39 41 1 0 0 0 0 40 42 2 0 0 0 0 40 76 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 45 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 M END > 71197461 > 1.4 > 2 11 15 13 3 18 9 17 7 5 4 14 10 8 12 16 6 1 > 50 1 -0.18 10 -0.36 11 -0.36 12 -0.66 13 -0.48 14 0.28 17 0.3 18 0.3 2 -0.68 20 0.57 21 0.06 22 0.06 23 0.34 25 0.3 26 0.57 27 0.57 28 0.12 29 -0.14 3 -0.56 30 0.28 31 0.28 33 0.66 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 0.18 39 0.08 4 -0.57 40 -0.15 41 0.08 42 -0.15 43 -0.15 44 0.28 45 0.28 46 0.28 5 -0.57 6 -0.68 62 0.4 7 -0.68 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.4 79 0.15 8 -0.43 80 0.15 9 -0.57 > 16 > 17 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 9 acceptor 6 12 14 15 16 17 18 rings 6 28 29 35 36 37 38 rings 6 34 39 40 41 42 43 rings 7 3 13 23 26 27 28 29 rings > 46 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 043E631500000002 > 167.5764 > 86.318 > 10169797 241 18201992227158658876 11115154 58 17559976435676189556 11456790 92 18409729518015808979 12788726 201 18270120107199794462 13782708 43 17822844291590597519 14400156 260 18130514110276989112 15439362 3 17554601082722226760 15775530 1 17116634896793775908 16992779 147 18127691737491610705 18365409 1 17479445747610849788 19301679 30 18053946151922778294 19302320 297 17916605219317228577 3552219 110 18191284020193831170 376196 1 16766176517443867520 > 879.87 21.07 7.04 3.23 72.69 6.27 -0.42 -15.55 -7.21 -12.66 -6.16 -1.26 0.82 -2.91 > 1848.449 > 494.6 > 2 5 10 $$$$