60160047 -OEChem-03292407403D 83 86 0 1 0 0 0 0 0999 V2000 3.4863 -0.6521 1.3571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 -2.4542 2.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 1.9158 0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 -1.8751 -0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0955 4.0661 0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 0.4591 2.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1513 -0.7763 -1.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 1.3312 -0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3058 -1.2965 0.8898 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 -0.1989 1.6389 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4005 -0.3931 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 0.3056 0.3109 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5136 -0.2385 2.3246 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0485 0.2824 2.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 0.7011 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6232 -1.5643 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6976 -1.0580 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 0.5402 1.9710 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3661 0.9021 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 -2.3642 -2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 -2.0475 -1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 1.3306 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 -1.5927 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 -1.1962 3.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1398 -0.7182 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 2.0948 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 -0.4300 1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 3.5225 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -3.8155 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0986 4.4406 -1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7373 -1.2508 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 5.6242 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 5.3451 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1447 -0.3295 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 -0.7635 -1.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 -1.5825 -2.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0558 -1.5532 -2.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 -2.3888 -3.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1502 -2.3220 -3.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 0.3261 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 1.1153 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 0.7653 2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 1.2286 3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -0.4067 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 -2.2027 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8133 -1.2458 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5054 -0.3333 -0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 -1.6100 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 1.1909 2.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 1.5697 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 -2.0528 -3.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 -3.4359 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 -2.9495 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 -1.5981 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 -0.9377 4.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 -1.1240 4.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 -2.2351 3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8615 -1.1876 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9738 -1.4519 2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9854 2.1073 -1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 1.5964 -2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -4.3952 2.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -4.2191 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -3.8866 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 -2.0061 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 4.2785 -2.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2086 -0.9149 1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0715 -2.2751 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 6.5631 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3631 5.9177 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2377 -0.2948 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7955 0.6865 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8694 -0.0630 -2.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9541 -1.7591 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8582 -1.1934 -3.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 -2.6132 -2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7867 -1.9217 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 -0.5138 -2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6493 -2.0256 -4.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6873 -3.4334 -3.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -2.7596 -2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 -2.8820 -4.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 -1.2878 -3.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 28 1 0 0 0 0 5 33 1 0 0 0 0 6 27 2 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 31 1 0 0 0 0 9 65 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 19 1 0 0 0 0 12 41 1 0 0 0 0 13 24 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 28 30 2 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 37 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 38 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 39 1 0 0 0 0 38 79 1 0 0 0 0 38 80 1 0 0 0 0 39 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 M END > 60160047 > 1.4 > 13 76 44 27 80 20 2 48 63 43 68 25 12 85 23 87 1 8 52 75 53 4 73 62 50 5 77 26 86 24 71 45 19 56 21 67 69 82 32 40 41 66 31 64 30 18 47 42 72 15 54 29 35 34 74 58 84 88 61 6 81 16 57 78 38 51 28 7 79 55 49 14 83 11 22 59 33 60 10 70 36 46 17 39 9 65 37 3 > 33 1 -0.56 10 0.2 12 0.42 13 0.28 15 -0.03 18 0.06 19 -0.29 2 -0.43 22 0.57 23 0.66 25 0.06 26 0.48 27 0.57 28 -0.04 29 0.28 3 -0.57 30 -0.15 31 0.3 32 -0.15 33 -0.01 35 0.28 36 0.28 4 -0.57 5 -0.28 50 0.15 6 -0.57 65 0.37 66 0.15 69 0.15 7 -0.56 70 0.15 8 -0.47 9 -0.73 > 17.2 > 12 1 1 acceptor 1 3 acceptor 1 39 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 11 16 17 20 21 rings 5 5 28 30 32 33 rings 6 1 10 12 13 15 19 rings 6 8 10 14 15 18 22 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F82F0000000D > 77.455 > 60.921 > 10032420 55 17240479221616174409 11331351 85 18199764560935255817 11513181 2 16447871156608311647 12058002 1 17838028753212069762 12156800 1 16606619238343022159 12160290 23 17904183855078359144 12788726 201 17827344489171248569 13383668 90 17544231215040448598 13642711 20 18041266777051149918 13782708 43 18059016064916104346 13911987 19 17895210895376397642 14289585 56 18339920416107351837 14918310 93 17481454598383220135 15439362 3 18046078317518704185 17974551 9 15553584340023443526 20775438 99 17906450283434343647 21133410 90 17458352965566711644 4353968 344 18118693106950157126 5081480 168 17968927704253305981 550186 83 18268968956457837407 > 751.55 10.31 5.42 3.72 5.19 10.49 0.56 -8.48 3.21 -3.03 3.05 0.66 -3.04 -0.73 > 1571.654 > 422.6 > 2 5 10 $$$$