11068391 -OEChem-04262404043D 50 52 0 1 0 0 0 0 0999 V2000 -1.0432 2.3259 0.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 0.1804 0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -1.6421 -1.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 1.0971 1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 -1.5724 -0.5658 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -2.1961 -1.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2338 2.2819 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 0.8344 -0.6263 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5698 0.0111 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 0.2975 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 1.4219 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3112 3.0220 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 3.0744 -1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 -0.5632 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 1.6650 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 -0.3089 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 0.7994 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 -1.1085 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2351 -1.8857 1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 -1.2050 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5236 0.2546 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 -0.8413 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7309 -3.3191 1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 -1.8544 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 -1.4493 -3.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7662 0.6801 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5512 0.8600 -1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.3003 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 -1.0643 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 2.5641 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 4.0591 0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 3.0317 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 4.1041 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 2.6510 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 3.1071 -2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 2.5328 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -1.4106 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3448 -1.4809 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 -3.8851 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 -3.8401 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -3.3434 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5314 -2.4476 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 -0.8334 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -2.2585 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 -0.8257 -3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 -0.9944 -3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0747 -2.4287 -3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 0.7081 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0666 1.6808 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6043 0.0002 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 18 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 11068391 > 0.8 > 1 9 2 7 6 8 4 3 5 > 24 1 -0.36 10 -0.14 11 0.08 14 0.08 15 -0.15 16 0.09 17 0.08 18 0.66 19 0.06 2 -0.43 20 0.47 21 -0.06 22 -0.14 25 0.28 26 0.14 3 -0.36 36 0.15 38 0.15 4 -0.16 5 -0.57 6 -0.57 7 0.28 8 0.28 9 0.14 > 4.8 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 19 23 24 hydrophobe 3 7 12 13 hydrophobe 6 1 7 8 9 10 11 rings 6 10 11 14 15 16 17 rings 6 4 16 17 20 21 22 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 00A8E3E700000001 > 87.4883 > 50.816 > 10366900 7 18409729599023977826 10906281 52 18342746182888176197 1100329 8 15387235171518451508 11370993 144 17987813899086720475 11582403 64 17043098106575466352 11828532 37 17462288255576143395 12363563 72 18116726299137048835 12633257 1 18337405923393583945 13009979 54 17023195966854486938 13140716 1 17697298969990867608 13224815 77 18131068212660765556 13583140 156 18116407316279357824 14081887 123 18260547822623187930 14178342 30 18040999488309187386 14223421 5 18271810068723358254 14790565 3 16968577976027500885 15099037 37 18408881836793591016 17349148 13 16225769614376058784 17980427 26 17255656626918720253 200 152 14345786141760455296 20261772 1 17916861443284212054 20600515 1 18113620105890091517 20642791 13 18341330012196196877 21033648 29 17631431454724395448 21304303 282 17679554793796898789 21452121 199 17825401927149782517 22182313 1 18060142012130403844 23557571 272 18339095786560291277 23559900 14 18192438468183748374 2748010 2 18059005091100343140 3380486 145 18130223865398552783 463206 1 17607251145130436323 469060 322 17914029126694832638 49207404 50 18272933808646766166 5104073 3 18199739272578377314 602551 16 17967533471832404658 633830 44 15482682264450502662 81228 2 18263662705469654269 8809292 202 18267309733408464485 9709674 26 18411419475460397354 9981440 41 17843946079493944016 > 499.85 8.88 3.33 2.02 7.97 0.48 -1.01 -2.31 4.28 -4.71 0.51 0.46 -1.02 2.46 > 1075.883 > 275.6 > 2 5 10 $$$$