56771692 -OEChem-04262414493D 40 42 0 0 0 0 0 0 0999 V2000 0.9951 0.7191 1.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -2.9826 -0.8839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 -1.1510 0.5671 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -1.3676 -1.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9968 1.1335 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 -1.6603 1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 0.4107 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -0.9362 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 -0.2673 -0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 0.4154 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -0.9407 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 -0.2579 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 0.5775 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4806 0.0717 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -0.1594 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -1.9085 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6914 2.2746 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0531 0.1882 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2744 1.7849 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 0.3026 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4144 2.2465 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 1.5068 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4628 1.6001 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 -1.5563 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -2.7316 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -0.2850 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9878 0.9392 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 -1.4690 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9629 -0.2448 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6011 2.8426 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9565 2.9689 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 1.8991 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2984 -0.6182 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9765 0.7351 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7074 -0.2706 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -1.8776 -1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 2.3780 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 -0.2647 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 3.1839 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8532 1.8686 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 15 20 2 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 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 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 M END > 56771692 > 0.6 > 1 9 4 5 8 6 3 10 7 2 > 29 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.09 14 0.54 15 0.12 16 0.69 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.42 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 0.14 6 0.44 7 -0.14 8 -0.14 9 -0.15 > 3 > 7 1 1 acceptor 1 2 acceptor 1 4 donor 3 5 17 18 hydrophobe 6 13 15 19 20 21 22 rings 6 3 4 13 14 15 16 rings 6 7 8 9 10 11 12 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0362446C00000001 > 55.7741 > 35.547 > 10498660 4 18411135857263604369 10928967 22 14620496936107052333 11796584 16 12319469744134838908 12363563 72 11455894680142944067 12596602 18 14923950080124719365 12633257 1 15285358452741703565 12670546 177 17775289365204789197 12730499 353 18411145735878432267 12788726 201 16199325174480629265 12892183 10 12901815134536573702 13103583 49 8213870326885863325 13402501 40 18259981582740960509 13544653 18 9078845047699831490 13583140 156 17897445223637247562 13965767 371 16009582456917083767 1420 369 11167942472049119789 14251751 18 12319731462631409253 14251764 30 14907608078346697965 14341114 176 12396294855182566084 14341114 328 14996289131974962181 14528608 73 18342452651816322869 15163728 17 17822587057055013438 15209294 21 15574714733005450480 15210252 30 18408886235004334104 15475509 84 13046210672081557710 15961568 22 17968092010870705421 16752209 62 15697998492673150399 17980427 23 15647337497917547319 1813 80 10807944790230479690 18186145 218 18201170943954805818 193927 3 11167944683904315205 19784866 140 16702303473156281427 19862831 5 17203611501245845211 21033648 29 18041002877223149672 21781051 124 15266767928347966989 221357 26 17846779607233128329 22393880 68 17988920119421874670 231179 274 18334580157019395448 23503953 91 14129062525622049001 23557571 272 17750252420452237027 23559900 14 18267862791878766770 238 59 18060419131372037602 25 1 18271821124296589650 2838139 119 18259977197594830996 3009799 131 18343024364093936550 316301 35 11383824961565795068 3286 77 9799688220891461755 341906 21 16950288390631002589 3472631 163 17458347484882525141 34797466 226 18337947888896289693 4028521 119 18411421721649373377 44062 13 13254788050141871189 463206 1 13326564173065507229 474 4 18411420639174910472 633830 44 17630635416642222266 7064713 232 14996285842156497289 7808743 9 17822294625358534181 > 431.05 11.71 2.28 1.61 6.37 0.17 0.35 -8.57 -4.51 -0.98 -0.56 0.22 0.04 1.24 > 936.319 > 233.5 > 2 5 10 $$$$