9852185 -OEChem-05122408343D 90 95 0 1 0 0 0 0 0999 V2000 3.6041 -1.0537 -0.5038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 0.1292 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 1.0735 -0.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 4.2477 -0.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 0.0289 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5263 4.2728 0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4113 -3.4617 2.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -2.0026 2.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 0.7273 -0.9512 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3763 -0.0269 -2.2847 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3734 0.3336 -0.2136 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9792 -1.3728 -1.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3961 0.8357 -3.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 1.8324 -2.1732 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0027 2.2278 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 1.0878 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0724 2.8031 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 0.5530 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 -1.9384 -2.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 -2.5110 -1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 3.0286 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 0.8751 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2417 2.2536 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 0.0800 1.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 0.1593 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 2.9177 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 -1.1523 2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3595 0.8156 1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 2.1977 0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 -1.3268 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2282 -1.5766 3.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 2.8754 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8881 -2.2225 2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 0.6409 2.0065 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6051 -2.0835 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 2.1398 1.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6965 -0.0244 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 0.2857 3.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 -3.4177 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6123 0.3469 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2106 -4.3495 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2029 -4.1097 -1.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7233 -0.3004 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6914 -1.4732 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4327 -2.2985 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8427 -2.0670 -2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -0.2209 -2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 1.4012 -3.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 0.2575 -3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 2.3331 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 3.8667 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 1.6266 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5014 0.1111 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 -1.3404 -2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -2.0434 -3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3829 -2.9304 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4188 -2.7545 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2812 -2.2591 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 -3.4169 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 0.8314 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 -1.6115 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6504 -1.6411 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7468 -2.2991 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 -2.0282 3.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8984 -0.7219 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7841 3.9486 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 4.6326 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -1.4737 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5698 2.6372 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6764 0.2688 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6228 -1.1159 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6548 0.6494 3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 0.7121 4.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 -0.7996 3.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -4.1511 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7233 1.4278 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6384 0.0920 -0.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 -4.9930 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0379 -4.9884 0.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 -3.8414 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -4.7269 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 -4.7512 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 -3.3920 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6608 0.2540 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 -2.2337 -2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 -2.0127 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 -3.3502 -1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1236 -3.0357 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7245 -1.4187 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5715 -2.2102 -3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 28 1 0 0 0 0 5 34 1 0 0 0 0 6 26 1 0 0 0 0 6 67 1 0 0 0 0 7 33 1 0 0 0 0 7 75 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 47 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 50 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 17 51 1 0 0 0 0 18 24 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 60 1 0 0 0 0 25 28 2 0 0 0 0 25 30 1 0 0 0 0 26 29 2 0 0 0 0 27 31 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 30 35 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 36 2 0 0 0 0 32 66 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 39 2 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 40 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 2 0 0 0 0 43 84 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 M END > 9852185 > 1.2 > 1 30 16 9 31 11 25 26 2 7 24 28 4 15 29 18 6 20 12 14 3 22 27 21 5 13 19 8 10 23 17 > 48 1 -0.56 11 0.34 12 0.28 14 0.2 15 -0.12 16 0.45 17 -0.29 18 0.14 2 -0.36 21 0.47 22 0.08 23 0.09 24 -0.29 25 -0.14 26 0.08 27 -0.12 28 0.08 29 0.03 3 -0.57 30 0.28 31 0.14 32 -0.18 33 0.71 34 0.42 35 -0.29 36 -0.29 39 -0.28 4 -0.57 40 0.14 41 0.14 42 0.14 43 -0.29 44 -0.28 45 0.14 46 0.14 5 -0.36 51 0.15 6 -0.53 60 0.15 66 0.15 67 0.45 68 0.15 69 0.15 7 -0.65 75 0.5 8 -0.57 84 0.15 9 0.42 > 9.2 > 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 10 1 9 10 11 12 13 14 15 16 17 rings 3 12 19 20 hydrophobe 3 39 41 42 hydrophobe 3 44 45 46 hydrophobe 3 7 8 33 anion 6 2 9 15 21 22 23 rings 6 22 23 25 26 28 29 rings 6 5 28 29 32 34 36 rings > 46 > 5 > 0 > 1 > 0 > 0 > 1 > 19 > 0096551900000001 > 162.2116 > 86.41 > 11513181 2 18057064435875987151 11578080 2 16845300466333216994 12633046 712 17458633354069520899 12788726 201 18342457101302591251 13560911 43 18337666525483259495 13782708 43 17060071306274818046 15082195 135 18129671935608663460 15183329 4 18340203107266799695 15328829 1 18336251423136571147 19319366 153 17679049185735535216 20764821 26 18267032669421001271 20775438 99 17125335250932195119 21033648 29 17916593016123248448 21421861 104 18113911429326830464 21814621 53 15338851820021923249 23559900 14 17834414322961861493 397830 11 15482670204414489585 4408954 87 15912467151875410583 460360 51 17604719854376988173 > 899.7 15.2 4.87 3.27 15.74 0.83 1 5.7 0.31 1.65 -0.84 -2.35 1.3 -5.8 > 1975.971 > 486.3 > 2 5 10 $$$$