44246396 -OEChem-05092406403D 56 58 0 1 0 0 0 0 0999 V2000 -2.2425 2.5525 1.6137 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 0.5426 3.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 -2.5933 0.6255 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 -1.9637 0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 -0.1393 -0.7699 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7596 1.3776 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 1.9310 -0.0774 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0648 1.4688 2.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 0.3367 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -0.4312 -0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 0.8539 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8846 0.9233 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 1.4097 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4847 -1.5675 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 2.4320 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 0.9494 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7019 -2.8470 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9854 -1.8370 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 1.9687 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 1.3052 -2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 0.4314 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 -0.6926 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 0.7480 -1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -1.4998 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -0.0594 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 -1.1832 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -2.8459 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5145 -1.5708 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 1.0990 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.5149 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 0.4660 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1883 -0.7241 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 0.4090 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7822 1.7158 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 -1.3038 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 1.8030 -2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 3.0868 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 3.0855 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8184 -3.1439 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0592 -3.6751 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -2.7307 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2415 -2.1369 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 -2.6348 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5617 -0.9383 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8671 1.7444 -3.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 0.6714 -2.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 1.4951 3.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -0.8952 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0943 1.6226 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 0.2479 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -3.7501 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -2.0387 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -3.0577 -0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0977 -2.3023 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8785 -1.6081 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6855 -0.5951 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 16 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 26 1 0 0 0 0 4 28 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 36 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 44246396 > 1 > 1 43 22 24 41 34 26 9 54 6 39 20 25 50 30 5 38 13 53 51 47 46 48 21 32 8 16 33 37 18 17 14 2 29 27 31 49 7 10 40 28 52 42 4 11 45 19 12 23 35 3 15 44 36 > 30 1 -0.38 10 0.27 11 0.64 12 -0.12 13 0.21 15 0.3 16 0.62 19 0.5 2 -0.57 20 0.14 21 -0.14 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.36 36 0.4 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.87 7 -0.47 8 -0.49 9 0.41 > 7.8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 1 8 donor 3 14 17 18 hydrophobe 6 21 22 23 24 25 26 rings 6 5 6 9 11 12 13 rings 6 7 8 12 13 16 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02A3257C00000001 > 93.0239 > 60.941 > 11961588 58 11530485549161276004 12035759 4 17822289050954915466 12422481 6 16342605906498699547 12553582 1 17678720444817610727 12633257 1 16200430307672072540 12760667 363 18202280277687699086 12788726 201 17988660591701938904 13103583 49 16916787426531216615 13402501 40 18409448076797891630 14251740 79 18335422327044594466 14251764 30 18409167744577490767 17492 54 13334733552843633813 19784866 135 18272654536661438729 20465049 17 17458346381144852739 20642791 268 14045739339688498468 21344244 181 17313675943954871475 22393880 68 17168132425950134860 23559900 14 18337944688107034476 238 59 15502367946082683000 24893992 56 18271818952250874707 3004659 81 17967532385300695630 3027735 51 18129108822568290690 392239 28 16843855652779121366 484985 159 18340488863972378587 5951187 136 8788682863999565283 70251023 43 17967536782962455260 70634741 139 18409735045976082142 9862886 166 18409726241082375270 > 542.54 12.57 3.14 2.1 7.79 1 -0.72 11.83 1.55 -0.81 -0.76 0.13 -1.44 0.68 > 1125.049 > 313.4 > 2 5 10 $$$$