24981995 -OEChem-04242416513D 59 62 0 1 0 0 0 0 0999 V2000 -5.0212 2.0326 0.6573 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0570 2.0705 -0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2911 1.6524 2.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 0.9794 1.7094 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 -5.3211 -0.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 1.4972 -0.5671 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8237 0.1640 0.3849 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 -1.0772 0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 2.0598 -0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6579 1.0494 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 3.2460 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1611 3.5987 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 1.4994 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 0.9886 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 2.7684 -2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6533 0.4006 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7008 2.7886 -3.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 -0.9264 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 1.0862 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1765 -2.0586 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 0.4187 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 -2.4541 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 -2.7588 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 1.7110 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1016 -0.6186 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5528 -3.5497 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -3.8545 -1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -4.2501 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 1.9658 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4723 -0.3636 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9345 0.9286 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1994 -5.6730 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9636 2.4143 -1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 0.3931 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3152 0.4291 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 4.1010 0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2818 3.0131 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 4.1385 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 4.1751 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 1.3635 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 0.6321 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 3.6421 -2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 2.8891 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 2.7199 -4.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 3.7187 -3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3935 1.9514 -3.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0039 2.1333 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7674 -1.9256 1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 -2.4627 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.5589 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7843 -1.6393 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2202 -3.8037 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 -4.3958 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 2.9717 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1805 -1.1709 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0018 1.1270 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7718 -6.5454 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 -4.8749 0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 -5.9741 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 4 14 2 0 0 0 0 5 28 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 19 47 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 24981995 > 1 > 2 104 75 74 29 86 81 31 46 54 91 35 70 73 33 28 82 96 36 93 14 72 4 43 40 68 41 47 25 92 99 32 37 83 80 52 67 9 39 13 78 89 11 98 85 64 34 65 103 66 58 102 88 5 59 97 27 16 101 8 38 57 100 87 51 49 23 19 63 60 21 26 94 42 24 45 18 77 30 53 90 62 56 20 84 71 69 76 12 10 95 3 61 17 55 15 7 48 6 44 79 1 50 22 > 39 1 1.09 10 0.11 12 0.11 13 0.3 14 0.72 16 -0.09 18 0.23 19 -0.3 2 -0.65 20 0.05 21 -0.02 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.28 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.66 7 0.59 8 -0.71 9 0.3 > 8.8 > 10 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 acceptor 5 1 9 10 11 12 rings 5 7 8 16 18 19 rings 6 20 22 23 26 27 28 rings 6 21 24 25 29 30 31 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 017D31EB00000002 > 93.9317 > 50.766 > 10050765 1 18340203111878180280 10165383 225 18410572847660974720 10411042 1 17835236031836929923 11115154 58 17764569303498312991 11331351 85 17981321514705990999 11421498 54 17487895593106512849 11991303 11 18334297560956364086 12058002 1 17272604756562512056 12156800 1 18193301755966770911 12160290 23 17907253889174480254 12440605 4 17755320189619520936 12597179 24 18130512950640977102 12788726 201 18120356903785947626 12977781 61 17631474352625724046 13009979 54 17974849785059137159 13540713 4 18059575854326847400 13540713 5 18042407018692875884 13590594 115 17907015432690836171 13692114 37 18200293486062415883 13757389 114 18336559265186388236 140371 6 17539127668515837914 14068700 686 18119529834639563541 14790565 3 18269272361669261128 15324884 4 17974039191871245555 15927050 60 18340484478695575642 1813 80 17976265952384518774 18365409 1 18339919411797154871 19301679 30 18194684989393735578 19319366 153 18057033615059002729 20642791 13 18192425497313734650 21033648 29 18340754958756443352 21133410 38 18059305245834277811 21133410 90 17057814185957476779 21304303 172 18195245748375219911 21792965 131 18189032249316502907 22224240 67 18410573947030041393 2260408 40 17904232268403388041 25019877 29 18343303630465654940 255183 313 18335137579202200824 283562 15 18119236501611252082 376196 1 16016860017250355476 38695281 34 18340485543445707112 4058900 60 18127415548817709953 4409770 3 18341046419141349771 44280117 145 18195249039522331636 4461854 278 18338816558832879387 5080951 261 18119777388496358882 5171179 24 17342641581192485664 59755656 520 18341043034917590924 621550 34 17974288716343739093 6442390 28 18339364045864602877 6669772 16 18128538167770685982 7399639 24 17972034734581114012 9658208 31 18201143413204012960 9925002 15 18115310127796450924 > 623.97 12.18 6.77 1.79 15.55 11.02 1.69 -9.13 -5.44 -10.89 1.52 -0.54 -1.57 -0.75 > 1332.562 > 349.9 > 2 5 10 $$$$