5043834 -OEChem-05052409403D 54 57 0 0 0 0 0 0 0999 V2000 -2.8143 0.0403 2.0440 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 -1.9225 -1.6888 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1447 -2.0776 -1.4359 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 3.7131 0.1703 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -0.7886 -0.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 1.7435 -0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 0.3018 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 -1.6793 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 0.7626 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7223 -1.0575 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 0.8994 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7552 -0.0511 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 1.9366 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -2.3843 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9356 0.4536 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7395 1.8027 2.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 1.9103 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3145 2.1933 -1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 2.3905 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 2.5426 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6738 0.4161 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 0.3125 -1.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 1.3294 0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 -2.4660 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 -2.9497 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6919 1.1911 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 1.6974 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8854 0.1603 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -3.1222 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -3.6059 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -3.6921 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1558 -1.1246 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 -2.4585 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 0.6085 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 2.1625 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3382 2.4370 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 2.3154 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 1.6815 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 3.2687 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 3.1905 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7984 -0.1229 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7859 0.0050 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 0.7716 -1.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 -0.0832 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1555 1.7413 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 -2.9091 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3734 1.4744 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6919 2.3796 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 0.6614 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0003 -0.9125 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8018 0.5232 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -3.1883 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3243 -4.0525 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -4.2034 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 24 1 0 0 0 0 3 10 2 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 6 43 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 22 2 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 24 1 0 0 0 0 14 25 2 0 0 0 0 15 23 2 0 0 0 0 16 19 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 28 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 27 1 0 0 0 0 23 45 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 5043834 > 1 > 1 15 7 13 73 104 90 107 66 47 62 85 53 64 10 17 24 67 100 76 96 44 46 99 74 2 77 22 80 28 56 109 86 6 82 23 71 12 8 75 59 27 69 16 70 110 92 26 19 39 79 4 83 95 50 72 93 20 58 88 68 40 97 34 111 32 43 65 35 49 63 98 105 45 78 108 21 30 36 5 48 37 81 25 91 55 31 94 42 54 29 41 14 89 102 87 3 51 38 60 103 106 9 18 57 101 84 52 11 33 61 > 40 1 -0.2 10 0.54 11 -0.15 12 0.09 13 0.09 14 -0.14 15 0.1 16 -0.15 18 0.3 19 -0.15 2 -0.19 20 0.54 22 -0.15 23 -0.15 24 0.19 25 -0.15 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 34 0.15 35 0.15 4 -0.57 40 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.48 52 0.15 53 0.15 54 0.15 6 -0.73 7 0.12 8 0.44 9 0.1 > 7.4 > 8 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 6 12 15 22 23 26 27 rings 6 14 24 25 29 30 31 rings 6 7 9 11 13 16 19 rings 7 1 5 7 9 10 12 15 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 004CF67A00000001 > 99.6029 > 40.614 > 1100329 8 18410294709657510234 11007060 377 18123191474705610408 11135609 187 18340203102819195144 11227688 84 17550369079615261903 11578080 2 17605300452820001073 12035759 4 18059862752919071557 12156800 1 13322299300277938080 12597179 24 17895197722700787939 12788726 201 17489033630817975409 13004483 165 17689416201812101419 133893 2 18047996832301811143 13583140 156 18261403217680372475 14394314 77 18411412934869427216 14840074 17 18271239426568036002 15183329 4 18412828010012183404 15297060 5 16917073235046019819 15420108 30 17483703112183538400 15463212 79 17979337987603518841 15664445 248 18053671269630839335 1813 80 17982721988125225387 20511986 3 18059565871704980740 21304303 282 11954447186755568539 22393880 68 17988354983799818917 23559900 14 14405180656292405761 244849 19 17459774544128859841 283562 15 17834667576478727007 3298306 158 18409451413960509000 3680242 22 18335419046232834258 404807 14 15618674067637479318 4058900 60 18187940473019142060 7226269 152 18131358548181816952 > 612.84 11.93 4.45 1.79 2.83 2.74 -0.35 -7.62 2.83 4.85 -1.03 -0.94 0.2 -1.37 > 1318.186 > 340.2 > 2 5 10 $$$$