54649448 -OEChem-05032420303D 71 74 0 1 0 0 0 0 0999 V2000 0.1767 -4.3444 -0.9417 S 0 0 2 0 0 0 0 0 0 0 0 0 -5.4055 -0.0409 -2.6987 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 -4.6622 -2.3838 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4009 -3.0449 2.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 1.8228 -0.7772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 -2.9286 -0.4169 N 0 0 2 0 0 0 0 0 0 0 0 0 1.9646 1.5699 0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 3.3908 0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -1.7425 0.0026 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0641 -0.6151 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -2.4430 -0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 -1.0221 -0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5722 -2.0224 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -5.3824 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9478 0.6812 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3279 -0.1529 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 -2.8375 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 -5.7414 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4946 -6.6508 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6476 -4.5961 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 1.1303 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 1.2291 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 1.2651 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 2.1146 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2819 1.7232 2.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6045 1.7951 0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 2.2530 2.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6186 2.2891 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8095 1.8327 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 4.4820 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 5.3159 -1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 0.8590 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7514 2.8411 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3823 5.9610 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1933 0.8936 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9142 2.8758 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1353 1.9019 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -1.5153 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 -2.9782 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1346 -2.4754 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -1.0973 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 -2.4573 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2596 -0.4734 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -2.3058 0.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -3.8278 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 -6.2976 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0551 -4.8968 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -6.3972 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 -7.3157 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -6.4155 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 -7.2149 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -5.2714 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -4.3475 1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -3.7379 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3824 0.9139 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 1.6986 2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 -3.5464 2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 2.6299 3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 3.5703 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 2.6822 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 4.0760 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 5.1005 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 6.1015 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 4.6905 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 0.0374 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 3.6376 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 5.2089 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 6.5886 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 6.5939 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6447 3.6647 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0398 1.9295 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 35 1 0 0 0 0 4 17 1 0 0 0 0 4 57 1 0 0 0 0 5 24 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 21 2 0 0 0 0 8 24 1 0 0 0 0 8 30 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 17 44 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 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 60 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 35 1 0 0 0 0 32 65 1 0 0 0 0 33 36 2 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 54649448 > 1.2 > 1 22 16 8 4 18 11 14 12 10 13 2 17 21 19 20 15 23 5 6 9 7 3 > 39 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.28 2 -0.19 21 0.4 23 -0.15 24 0.54 25 -0.15 27 -0.15 28 -0.15 3 -0.5 30 0.3 32 -0.15 33 -0.15 35 0.19 36 -0.15 37 -0.15 4 -0.68 43 0.15 5 -0.57 55 0.15 56 0.15 57 0.4 58 0.15 59 0.37 6 -0.6 60 0.15 65 0.15 66 0.15 7 -0.62 70 0.15 71 0.15 8 -0.73 9 0.41 > 10.6 > 11 1 34 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 donor 4 14 18 19 20 hydrophobe 5 6 9 10 11 12 rings 6 22 23 25 26 27 28 rings 6 29 32 33 35 36 37 rings 6 7 10 12 15 16 21 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0341E26800000001 > 117.7795 > 55.902 > 10290309 65 18267314316555112546 10319688 77 17400922994698464406 10622 236 17696176016732465647 10985338 1 18260815008633698584 11582403 64 17676194788724886928 11991303 11 18120091942784182284 12788726 201 17474384056149460952 13009979 54 17269183961382229027 13140716 1 18196398969206939874 14068700 675 17480565059011291579 15131766 46 13716520059249088358 15198563 99 17258505968220384676 15324884 4 17533811263318119657 15705408 1 17981905055280821276 15968369 26 18123435399067855337 16993438 75 18192147324935045395 19319366 153 18272074016254993535 21641784 216 16895976119908167164 376196 1 18259704505741513529 4149490 64 18190460464029378603 4409770 3 18123189279475740235 57527295 17 18059561478929187789 6058803 2 17987233323205389729 6677587 24 17537670609055622997 70251023 43 17904485099847146433 > 725.47 10.76 10.31 2.07 10.72 23.82 -0.58 -16.55 4.37 -8.72 3.63 1.88 -1.4 -2.31 > 1547.226 > 409.4 > 2 5 10 $$$$