56835587 -OEChem-05092408133D 80 83 0 1 0 0 0 0 0999 V2000 5.0146 2.3728 0.1563 S 0 0 1 0 0 0 0 0 0 0 0 0 4.5578 3.8013 0.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 2.6443 -2.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 -4.3780 2.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7738 1.2666 0.1877 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0775 -1.3745 1.3844 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 -4.1741 0.5249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 -5.4444 -1.6179 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0988 2.8295 -0.7108 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 1.5817 0.7288 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7683 0.2477 0.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 -0.1744 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6985 -0.7673 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 2.5032 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 1.9707 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 -0.0892 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 -2.0930 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 1.7290 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 -2.3384 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 1.5150 -2.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 3.2313 -2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5248 0.8525 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 0.8807 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -3.7199 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9727 -5.5402 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1838 -3.3663 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 -6.2395 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -4.1114 -1.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 0.9117 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 1.7883 2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 -6.1336 -2.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 1.8501 1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3943 2.7265 2.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5492 2.7577 2.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 1.8832 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8863 1.9119 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0988 1.9434 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4315 2.5152 -1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7672 4.2300 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 2.0647 1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -0.3203 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4276 -0.6923 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 3.3399 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 2.9998 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 -2.8898 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3458 1.0298 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8321 1.1455 -2.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 1.3996 -3.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 2.3069 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8214 0.5328 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 3.0191 -3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3096 4.0335 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 3.6226 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 0.5837 -2.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2175 -0.0662 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4391 1.1848 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -6.1188 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9588 -5.4759 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 -3.1456 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 -2.4168 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 -6.4036 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5357 -7.2235 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -3.5160 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -4.1932 -2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 0.2050 -0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 1.7754 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 2.1276 -3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6584 -5.5609 -3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 -7.1094 -2.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -6.2901 -3.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2722 3.4316 3.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 3.4950 2.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 0.9154 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8623 2.2166 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1855 3.1670 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4882 2.6295 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7135 1.4877 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7389 4.4507 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5074 4.8921 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 4.5027 -0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 3 18 1 0 0 0 0 3 67 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 6 19 2 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 31 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 29 1 0 0 0 0 23 30 2 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 36 3 0 0 0 0 36 37 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 39 80 1 0 0 0 0 M END > 56835587 > 1 > 1 33 82 115 5 98 101 19 28 104 70 94 61 59 95 34 108 81 60 48 43 109 106 16 22 87 26 50 99 90 85 119 11 46 116 110 54 117 121 66 15 23 49 14 27 88 24 122 103 17 4 91 53 57 102 84 113 42 45 37 64 83 77 2 13 92 71 107 67 74 51 21 75 112 62 120 96 38 9 114 97 32 8 100 78 58 65 7 29 10 25 89 118 35 55 56 93 80 111 68 76 39 52 105 47 44 86 20 18 73 41 36 79 40 63 72 69 6 30 31 12 3 > 40 1 0.37 10 0.41 11 -0.14 12 0.41 13 -0.14 15 0.19 16 0.31 17 -0.15 18 0.28 19 0.4 2 -0.5 24 0.54 25 0.3 26 0.3 27 0.27 28 0.27 29 -0.15 3 -0.68 30 -0.15 31 0.27 32 0.07 33 -0.15 34 -0.15 35 -0.07 36 -0.2 37 0.47 38 0.27 39 0.27 4 -0.57 45 0.15 5 -0.6 6 -0.62 65 0.15 66 0.15 67 0.4 7 -0.66 71 0.15 72 0.15 8 -0.81 9 -0.81 > 9.8 > 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 8 cation 1 9 cation 4 15 20 21 22 hydrophobe 5 5 10 11 12 13 rings 6 23 29 30 32 33 34 rings 6 6 11 13 16 17 19 rings 6 7 8 25 26 27 28 rings > 39 > 1 > 1 > 0 > 0 > 0 > 1 > 1 > 03633E0300000001 > 124.4542 > 55.901 > 10010297 198 17554358842371206857 10673678 19 18187932729399147461 11062273 29 17685806547923749052 11069576 57 17839729384420391919 11093857 51 18127676142027547515 11115154 58 17623853826470483735 11991303 11 18338248166279830198 12788726 201 18267592497160636426 13782708 43 13614231547830203837 14068700 675 17763191632713248220 14114206 34 17757842504069966122 14556957 393 17469624244163103196 15198563 99 17761501682613187830 15264996 19 18339636862957476463 15484559 13 18337954476416233326 15705408 1 17404321606662574398 17899979 129 18189342268682668717 18365409 1 18266740358421378301 19319366 153 18128515108296332479 21304303 282 18189621725303987354 21857420 4 17041174309825279517 22121540 332 16951123955122738060 3103668 31 18122348140808032531 3534868 343 17839455597193288969 4066623 53 17475502258730993543 45270241 37 18191864532073703813 46194498 28 17897719861000148845 5080951 261 17844823666610652802 6058803 2 17481716247659498929 6677587 24 17606928790728212221 > 763.94 13.8 9.42 2.64 14.91 21.29 -0.23 -25.67 -11.37 7.79 -3.88 -0.18 0.14 -2.75 > 1600.619 > 436.9 > 2 5 10 $$$$