53465411 -OEChem-05042417353D 54 56 0 1 0 0 0 0 0999 V2000 2.0793 0.5657 1.3741 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 4.5214 0.3446 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 4.2627 -0.8391 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 -0.1220 2.1078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0393 1.4002 2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 1.4446 0.0926 N 0 0 1 0 0 0 0 0 0 0 0 0 -4.0235 -0.9029 0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 2.4022 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 2.0919 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 3.6411 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 3.1429 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -0.6560 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -1.6755 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 -0.5806 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9076 -1.7862 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1088 -2.6196 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2081 0.2255 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 -1.5246 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 -1.0501 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 -1.9988 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 -2.5395 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1825 -1.1391 -1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 -2.5440 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 -2.1126 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1482 -2.6458 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -1.2454 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7294 0.0546 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 1.3898 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6601 1.9534 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2521 2.6345 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 2.5672 -0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 1.3706 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 2.6920 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 3.9329 -2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 0.2012 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -3.4218 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 0.4760 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2225 -1.4657 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7778 -1.3031 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7838 -1.8785 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 -2.9806 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 -2.3195 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 -3.0522 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -0.5531 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0907 -3.2789 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 -0.7207 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -3.2346 1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -0.7373 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0970 -0.1799 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2272 0.9685 0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0282 -0.7597 1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3578 2.2997 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0533 1.1718 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 1.6175 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 19 1 0 0 0 0 7 24 1 0 0 0 0 7 46 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 17 37 1 0 0 0 0 18 23 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 53465411 > 1 > 2 41 78 82 57 66 77 11 84 58 46 65 52 91 14 40 72 27 10 50 31 71 88 63 69 24 8 4 32 59 68 1 53 80 48 15 39 64 70 3 76 20 90 92 83 89 18 36 6 21 35 75 47 54 25 87 44 42 56 29 86 81 7 37 30 43 17 73 67 34 9 16 12 60 28 55 74 62 85 51 79 49 45 22 26 33 38 5 13 61 23 19 > 31 1 1.45 10 0.68 12 -0.01 14 -0.15 16 -0.15 18 -0.15 19 0.27 2 -0.34 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.41 25 -0.15 26 -0.15 3 -0.34 35 0.15 36 0.15 38 0.15 4 -0.65 43 0.15 44 0.15 45 0.15 46 0.36 47 0.15 48 0.15 5 -0.65 6 -0.85 7 -0.9 8 0.36 9 0.36 > 8 > 8 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 3 17 27 28 hydrophobe 5 6 8 9 10 11 rings 6 12 13 14 16 18 23 rings 6 15 20 21 22 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD14300000002 > 62.7424 > 40.613 > 10006869 2 17976527322397569159 10074138 170 15665029336004643363 10319688 67 7852995076191330246 10483366 6 18264507224952591916 10688039 33 18336549300677261470 10763959 59 18409443662319759599 11421498 54 16805879572467612530 11578080 2 16341981430843883874 12156800 1 17768282057400184340 12166972 35 18273215296840766403 12173636 292 16897929960227467286 12422481 6 18125974235708777912 12633257 1 17824801563557144755 12788726 201 18261959527540624530 13402501 40 18339359657003852663 13878862 14 18189878951380220125 14028597 1 17677602078394630626 14849402 71 18263372528714979437 15081414 286 18412256259485662132 15210252 30 18187652418415953598 15238133 3 18334298699185923158 15420108 30 17770197669366049714 15475509 84 17612579039270699555 16087824 20 18267026059735909677 20739085 24 18340197618087306066 21033648 29 17917414463010163963 21285901 2 17986963955372111374 21503847 285 18334856143081058419 21860390 5 18342180011255252031 23419403 2 17273106048629745834 23558518 356 17979621665651097470 23559900 14 18412262865641696667 24771293 8 18200016465377994498 24893992 56 18335703815861002315 3052486 1 18191022309390207740 338550 245 18410014334376939645 340366 18 18202567297805325527 474 4 18338230591759379979 508706 21 18115291286550344485 513532 50 17632023047255401365 54076057 255 18114476612035621927 6086070 43 18044626820778776919 > 543.83 12.18 4.84 1.36 26.75 6.01 -0.31 -3.89 -1.06 -2.7 1.19 -0.92 0.32 0.63 > 1140.218 > 311.8 > 2 5 10 $$$$