1070 -OEChem-04242409363D 49 49 0 0 0 0 0 0 0999 V2000 8.7050 -1.1238 0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5391 0.8653 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9343 0.1861 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8894 -1.2667 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4321 -0.0455 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9516 -2.0547 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6403 -1.3604 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 1.1949 1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 2.1942 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 0.5929 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 -2.3076 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 0.0019 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 0.5795 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 1.9764 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 -0.0549 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 0.4250 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 -0.3144 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 0.0840 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6364 1.4576 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -0.6895 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8288 -0.3404 0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3190 0.2272 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6584 0.7307 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8939 -1.7033 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5620 -1.3439 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4591 -2.2657 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7542 -3.0226 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 1.7804 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0763 0.2888 2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 1.7856 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5619 2.7490 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 2.8609 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7628 2.0146 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 1.5771 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 -2.8892 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -1.8122 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -3.0175 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 -0.9714 0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 2.4095 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 2.6730 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0206 1.9940 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -1.0617 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 1.4141 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7866 -1.3122 0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 2.2231 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2049 1.5470 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 1.7478 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2047 -1.6822 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1058 0.6426 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 3 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 3 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 3 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 3 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 1070 > 0.8 > 2 18 9 7 13 1 15 5 17 6 11 14 8 12 3 10 4 16 > 24 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.14 21 0.5 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 -0.14 6 0.14 7 -0.28 > 5.8 > 5 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 0 > 4 > 0 > 1 > 1 > 0000042E00000002 > 54.7098 > 25.373 > 10 15 16917063387339462456 10066227 49 13190604011868459248 10076449 9 11169917191644797389 10299344 5 18335140899734244190 11315181 36 18342459257444427433 11524674 6 17131832083866374174 12091667 2 17458345221276536668 12166972 35 17313105259514520732 12236239 1 18334860540731703316 12516196 113 18261110794478615724 12616971 3 18040719190707313236 13288520 33 18333449859319216685 13403585 85 17632859724196406585 13533116 47 16805592630936460160 13668630 136 16732984249496121986 13885169 127 18412543176834562392 14251764 18 18410856590469451780 14251764 46 18202001018892818980 14849402 71 18268431416275497600 14933364 13 18413671323025339384 15021287 119 17894917334039943620 15183329 4 17095518500962285570 15348495 7 17417803015510512890 15461852 350 17489581282203136517 15716309 27 18333452057767524184 17093844 174 18408317774628275921 17780758 139 18272651242716739937 17844677 252 18272093837329162704 1813 80 17676778599302147670 19489759 90 17346880039972958809 20281389 69 18411699898307705808 21150785 3 13551474757369184106 21267235 1 18259706721970966103 21315763 28 18335420183903145980 22224240 67 17060614508591351062 23035841 295 18409449193799961974 23081809 10 18040721381167085708 23402539 116 18259701198685319116 23466295 7 15721384177652373843 23522609 53 18117025267605818364 23559900 14 17917986213213820513 351380 3 18113051645229644410 397830 11 17202469177980265946 4073 2 18114185293658656474 4214541 1 18341895208090199901 5104073 3 18270966863490423544 559249 180 18408884040565195751 58260988 114 17386585673254436667 6327066 14 18045212744855493885 999808 66 17677060139284064563 > 426.3 21.61 1.99 0.99 41.57 0.14 -0.22 5.13 -5.24 -2.61 0.42 -0.8 -0.14 -1.19 > 853.022 > 251.5 > 2 5 10 $$$$