54424993 -OEChem-04262409533D 46 48 0 1 0 0 0 0 0999 V2000 1.5528 1.2352 2.3986 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 2.1935 -2.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 2.0581 1.6687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -0.5325 -2.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 0.4949 -1.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7208 -3.9964 -0.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 0.8923 -0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 1.8254 -0.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6451 2.3383 0.4346 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 0.8653 0.7923 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1854 2.0553 0.0358 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2600 1.7695 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 0.1639 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6517 -0.2233 2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3918 -0.4103 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 1.8464 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 0.0760 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 1.5576 -0.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5623 -1.2551 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 0.0728 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 -2.1565 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0632 -0.6079 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0172 -0.6141 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 -3.0297 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3385 -1.9753 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2925 -1.9814 0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4532 -2.6620 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2286 -0.0623 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 3.0470 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 1.6312 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 -1.1182 2.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -0.0896 3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5399 1.9240 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 -1.1203 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 -2.3472 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5318 2.2126 -0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4259 3.3316 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -0.6141 -3.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9762 -0.0864 -2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 -0.1028 1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6767 -2.8271 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8242 -4.0816 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 -2.8731 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4623 -2.5002 -2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 -2.5048 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7653 -4.3077 0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 3 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > 54424993 > 0.8 > 1 8 23 21 11 53 12 57 63 52 58 56 37 13 25 64 9 62 6 20 55 19 3 38 36 16 50 39 29 4 51 33 47 68 40 69 10 26 22 60 43 46 24 41 59 42 18 66 61 48 54 45 65 44 30 17 2 7 28 32 49 34 14 15 27 67 35 5 31 > 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 > 6.6 > 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings > 27 > 1 > 2 > 0 > 1 > 0 > 1 > 24 > 033E75A100000001 > 75.2603 > 66.285 > 10042902 136 18336260163653084810 10498660 4 11675141675904972615 10622 236 18334285496414750707 10928967 22 18126855017384913967 11370993 144 16415491419575066289 11621639 183 16628831761262884000 11796584 16 18271251521269820316 12422481 6 17846207796936534950 12616971 3 17676491592497567688 12633257 1 15338848624402776717 13009979 54 18409736135843097577 13583140 156 16630516328476490117 14251751 18 18343861096046856850 14251764 75 8790066084303628695 14480069 147 17822583793107164011 14739800 52 9438534871064441190 14848178 5 18409718578006072875 14848178 96 10737548510906528923 14950920 106 16629954546907284667 15163728 17 10737287909497296360 15484559 13 12984810343798591292 15510800 12 17989208118480684943 15537594 2 18260561034316655913 17492 89 18338512066546024195 17909252 39 18119255201186364850 20626108 58 18335697256443543172 22393880 68 17313093142535792349 23559900 14 18342726443060286881 2838139 119 10737587007257877778 3459 110 16127797690870389575 44062 13 18334572435047992285 46194498 28 14852470872315561871 463206 1 18262518087330432059 508706 21 18273219694755668823 5104073 3 18060700602148857025 559249 180 18337669699248085781 57307002 182 13829558921565935467 574716 61 17530686523911487789 7970288 3 18337951311263421067 > 515.21 13.31 3.49 2.03 1.39 2.33 -0.02 11.88 0.78 -2.87 0.03 1.57 -0.53 -1.3 > 1089.43 > 289.6 > 2 5 10 $$$$