68908256 -OEChem-04232420463D 38 40 0 0 0 0 0 0 0999 V2000 -0.8064 -2.4166 0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 1.3734 0.2757 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 0.3654 -0.3802 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 -2.0458 -0.6764 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 -3.2533 -0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 0.2592 -0.6522 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8083 1.7487 -1.8551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 2.7491 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3839 0.3039 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -0.8374 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -0.4246 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 0.9418 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 3.3018 1.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 3.6354 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -2.0416 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8881 -1.2260 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2789 -0.7048 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 -0.8583 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 -1.2108 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 -0.6945 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6343 0.7368 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 0.2982 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 2.7740 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 1.6397 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 2.6680 2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 4.3101 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 3.3587 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 4.6518 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 3.2411 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 3.7024 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -0.8959 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 -3.2843 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9902 -4.1047 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 -1.9816 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4753 -1.0641 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7504 0.7065 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6985 1.8083 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9788 2.0620 -2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 9 2 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 18 2 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 17 2 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 22 36 1 0 0 0 0 M END > 68908256 > 0.6 > 2 66 8 61 15 52 59 9 63 39 60 1 45 58 47 51 10 20 46 28 42 5 14 32 13 67 18 23 54 3 53 27 4 6 29 40 16 17 30 56 31 49 41 64 25 19 24 57 50 7 12 26 48 65 55 11 38 62 36 43 35 22 21 33 44 37 34 > 28 1 -0.57 11 -0.09 12 -0.3 15 0.41 16 0.57 17 0.4 18 0.47 19 -0.15 2 0.05 20 -0.15 21 0.41 22 -0.15 24 0.15 3 -0.57 31 0.15 32 0.4 33 0.4 34 0.15 35 0.15 36 0.15 37 0.4 38 0.4 4 -0.62 5 -0.9 6 -0.62 7 -0.9 8 0.26 9 0.11 > 3 > 12 1 1 acceptor 1 5 cation 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 3 2 3 9 cation 3 3 4 18 cation 3 8 13 14 hydrophobe 5 2 9 10 11 12 rings 6 3 4 9 10 15 18 rings 6 6 17 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 041B74E000000002 > 61.4161 > 61.173 > 10165383 225 17548159052014537329 10366900 7 17894915135612546459 10498660 4 17241319175791215773 10608611 8 18262799687166824185 11471102 20 18412830187391342178 116883 192 17693941787086714774 12035758 1 18338226167942773376 12236239 1 17060342907649534003 12403259 226 18334576849884209639 12403259 415 18259982691538270061 12553582 1 18197513843574121786 12623949 98 17909861999797574463 12654215 9 18408601435922538782 12730499 353 18338241573948369651 12788726 201 18049159969707024346 13134695 92 17989202638154986712 13140716 1 18196650924440720162 13402501 40 18333167262992317909 14251757 17 18335700499196501905 14508225 48 18196947578385697420 14866123 147 16826154334877109411 15210252 30 17896044239317468820 15806764 133 18334301946450178621 1813 80 17488199118418550756 18186145 218 18410289229310375977 18785283 64 18191875723803142696 20645477 70 18201160953281282950 21029758 11 18342742879967966152 21478907 32 17835528124320553002 221357 26 18338230467247273373 221490 88 18337681926371228667 22149856 69 18121796173808836611 22289505 5 18337948974573644429 23175994 123 18341623559560832207 23419403 2 17342623744694595272 23557571 272 17749112240364593467 23559900 14 18336826489181794905 238 59 18193527108900931135 25 1 18336264561346252439 2748010 2 18050576432408585714 283562 15 18124891071064483962 3060560 45 18272090504655970374 350125 39 18051423060456883186 3524813 1 18259981565876920117 495365 180 18200583825693090817 5281201 14 18408608075926050421 6049 1 18261395572311401349 6287921 2 18117567446880423213 6438718 38 17342658860205074241 7364860 26 18270966850932393488 7399639 24 17906454685870488675 7471813 234 17489867124470640016 81228 2 17980494360397674512 84936 182 17773037676992065720 9709674 26 18263928902836431387 9862522 239 17760906825543591480 9981440 41 17553184906769397280 > 416.99 8.18 3.65 1.16 7.18 1.93 -0.01 -0.48 1.46 -3.67 -0.23 0.53 0.65 1.98 > 915.069 > 222.7 > 2 5 10 $$$$