1905415 -OEChem-04192400403D 41 43 0 0 0 0 0 0 0999 V2000 -0.8071 1.5903 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1861 -2.8754 -0.3011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 -2.0014 0.1185 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 -0.4012 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -0.6065 -0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -2.3734 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -0.1719 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6201 0.6604 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0412 1.1076 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 1.0656 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9767 -0.9992 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 0.3905 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6051 1.4838 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -0.5810 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 -0.1254 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -2.0027 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -1.5657 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4690 1.8800 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 0.7517 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 0.3560 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2057 1.2479 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 0.8882 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6544 1.7426 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8042 0.9172 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3445 -0.3779 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1932 1.7348 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7001 0.2406 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 1.7099 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7896 -1.9317 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 2.4461 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0861 -1.2219 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 -3.3738 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3716 1.2645 1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5149 2.1903 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8578 2.7784 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 1.8217 0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 -0.6442 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 2.3117 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 2.8227 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8384 1.2273 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8291 -1.3431 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 1905415 > 0.8 > 1 2 > 35 1 -0.57 10 -0.15 11 -0.15 12 0.62 13 -0.15 14 -0.15 15 0.03 16 0.69 17 0.62 19 -0.15 2 -0.57 20 -0.15 21 -0.11 22 0.09 23 -0.15 24 -0.15 25 -0.01 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 5 -0.24 6 -0.49 7 0.12 8 -0.14 9 0.14 > 4.4 > 9 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 4 22 23 24 25 rings 6 5 6 12 15 16 17 rings 6 7 8 10 11 13 14 rings > 25 > 0 > 0 > 2 > 0 > 0 > 1 > 3 > 001D130700000001 > 86.3858 > 45.672 > 10 15 17967533450616121769 10050765 1 18122061996621349320 10165383 225 18411981348010250937 10411042 1 17760931041181603651 106641 1 12757156787869817340 11135609 99 8285898182766185649 11315181 36 17203332255383470256 11524674 6 17560801060854216054 12236239 1 17894910763404254664 12788726 201 17846499179816734920 12838862 33 18338498798943816276 13533116 47 17917429788302294846 14251764 18 18334009497784385027 14856354 85 16008754631882966379 14933364 13 18333168379995200404 15183329 4 18272655641074487488 15716309 27 10953457431588587944 15778101 99 18411138060771698731 15849732 13 17967252005203029084 15927050 60 18334853939573854458 18608769 82 18338519741963896555 19611394 137 17751092507960921971 20281389 69 18186235130679841780 20621476 66 18335703875262368476 21033648 29 18339631365399493120 21150785 3 16845289445573671101 21236236 1 18340203115023589223 21279426 13 18412548695931192302 21585482 111 18266179418983169137 22224240 67 17967531281193186187 23402539 116 18342171215641926476 23559900 14 18201150074946507424 2838139 119 18409722976057924181 3004659 81 18335139805108316968 3009799 131 17060618910737494584 335352 9 18411417336503614612 350125 39 18409445878027317160 3545911 37 18409165510830272556 4073 2 17896041108971605290 4093350 32 17346039965570599374 437795 83 18263911165307873701 445580 204 17560527214034854537 5104073 3 18188216408142104419 5385378 56 18336266738805039930 5758199 1 18412826867845729273 59682541 35 18040160630390043825 59755656 215 18412547583571241638 59755656 520 18336256916283438455 6669772 16 18131074805151417870 7226269 152 18273216408499019120 > 481.05 21.23 2.25 0.7 15.33 1.21 -0.01 -12.35 -1 -1.13 0.01 -0.55 -0.13 -0.15 > 1048.673 > 258.3 > 2 5 10 $$$$