53301246 -OEChem-05032422483D 53 56 0 1 0 0 0 0 0999 V2000 2.0021 -2.4753 -1.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 -0.3543 -1.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 3.1968 1.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 -0.8251 0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 1.8305 -0.6698 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.6845 -0.3702 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0133 0.5575 -1.0570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4586 -1.7719 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 0.3927 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 -0.3904 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -0.9469 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8716 -1.1206 -1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 0.9272 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 2.8788 -1.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 2.0878 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 1.3291 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9828 -1.3780 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 -1.4404 1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 1.1760 2.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 4.0613 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0849 3.3104 -1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0116 -0.4364 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 0.9080 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 -1.1890 3.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 0.1196 3.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 -3.0277 -1.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1278 -4.5301 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4763 -2.2053 0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 0.4456 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -2.5399 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 -2.2638 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 2.4780 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 2.3538 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 -2.4312 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -2.4770 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 2.1901 3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 4.8050 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 3.8054 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 4.5767 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 3.7919 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 2.4508 -2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 4.0253 -2.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 1.6302 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8688 -2.0162 3.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 0.3194 4.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 -2.6020 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0453 -2.7863 -2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9741 -4.9863 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -4.7865 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1995 -4.9680 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2578 -2.8409 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 -2.5086 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5383 -2.3363 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 12 2 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 17 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 16 23 2 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 25 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 53301246 > 0.8 > 1 9 5 4 8 2 3 6 7 > 32 1 -0.43 10 -0.14 11 -0.14 12 0.66 13 0.09 14 0.3 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 0.28 28 0.28 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 43 0.15 44 0.15 45 0.15 5 -0.66 6 0.2 7 0.44 8 0.14 9 -0.14 > 5.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 14 20 21 hydrophobe 5 6 7 8 9 11 rings 6 10 13 18 19 24 25 rings 6 5 6 7 10 13 15 rings 6 9 11 16 17 22 23 rings > 28 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D4FFE00000001 > 95.8798 > 40.901 > 107951 10 16954515110970860340 11421498 54 17169279147705310681 11443803 9 17471851884247937501 11488393 25 18118427221749325218 11578080 2 17842827825061840272 12716301 132 17543606657179073768 13134695 92 17131263546102061779 13583140 156 17170365629082844719 13965767 371 18195789985541312985 14022347 108 18043807589846532885 14787075 74 17240477014224530280 14817 1 15621470138063799800 14856354 85 17536549124707041298 14955137 171 17896865733327536424 17349148 13 17980729905136761151 20600515 1 17973703810338184893 20691752 17 16252474230780555544 21421861 104 17822282544396103121 21756936 100 16596466922897214156 23419403 2 17341786968984957768 23558518 356 16166660195642858597 23559900 14 18413108347449872527 239999 70 17970072356018997739 25222932 49 17028248386895384179 3380486 145 17055798522849424382 3552219 110 17630071286016542614 394222 165 17610894974046006369 404807 14 17840623369226651452 497634 4 17269218068240098062 57527585 21 14869071620989757292 5845 1 16593317612335577304 59444896 2 17194941770709673752 59755656 520 15942309160132112828 621550 5 17914901937137890982 6442390 28 17552084317416039439 6669772 16 17388260306398494388 70251023 43 18263944227669951779 7097593 13 17751331058807895457 8988823 20 17460571844994395507 > 547.77 6.3 4.59 2.97 11.32 1.21 -3.12 -5.93 0.38 -3.59 3.4 -3.94 -0.26 1.8 > 1201.762 > 297 > 2 5 10 $$$$