1734679 -OEChem-05221302203D 62 65 0 0 0 0 0 0 0999 V2000 2.7535 6.4723 1.6811 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -1.1313 -3.4007 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8720 -1.4262 1.5653 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4783 -0.4839 -1.5285 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 1.6400 -2.6657 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 -2.7385 1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1058 -2.7426 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 -3.7685 2.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1246 -1.3346 2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5402 -3.0973 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -2.4353 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -3.0531 -0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 -2.7493 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 -2.4387 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 -3.0565 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 -2.7536 -2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -0.1026 -2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 1.7291 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 0.9870 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 0.2616 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 1.3661 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 2.8849 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2219 -0.1743 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 2.7227 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3632 4.1498 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4135 0.3270 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2617 -1.0982 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6393 -0.0936 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4875 -1.5188 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6763 -1.0165 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 3.8333 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 5.2603 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 1.3488 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 5.1021 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0486 -0.8718 0.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3445 -3.8160 3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6568 -3.5245 3.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 -4.7733 2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 -1.0420 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8515 -1.2936 3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 -0.5718 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 -3.0789 2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -2.3825 0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 -4.1061 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -2.1965 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -3.2982 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 -2.2288 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -3.2989 -2.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -3.4870 -3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -3.0719 -2.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 1.9290 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7173 1.7401 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 4.2899 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4013 1.0468 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -1.4995 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5237 0.3364 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5100 -2.2377 2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 3.6949 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8269 6.2429 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1417 -1.1506 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1003 0.2121 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9064 -1.3076 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 30 1 0 0 0 0 3 35 1 0 0 0 0 4 17 1 0 0 0 0 4 20 2 0 0 0 0 5 33 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 14 1 0 0 0 0 11 45 1 0 0 0 0 12 15 2 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 31 1 0 0 0 0 24 52 1 0 0 0 0 25 32 2 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 31 34 2 0 0 0 0 31 58 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > 1734679 > 1 > 1 8 4 11 3 7 5 6 9 10 14 15 2 12 13 16 > 42 1 -0.18 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.37 17 0.41 19 0.07 2 -0.33 20 0.31 21 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 -0.15 32 -0.15 33 0.48 34 0.18 35 0.28 4 -0.62 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.56 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.14 7 -0.14 > 7 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 4 6 8 9 10 hydrophobe 6 22 24 25 31 32 34 rings 6 23 26 27 28 29 30 rings 6 4 17 18 19 20 21 rings 6 7 11 12 13 14 15 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 001A781700000001 > 124.0136 > 40.598 > 10074138 170 17618220603178032641 10305334 12 17840852295046398948 10985338 8 16843635780239178121 11297750 10 18114170909786899357 12166972 35 16950855695560780635 12522641 24 18337409209787513403 12539765 74 14274600571801625486 12717326 69 17973167511448406043 12788726 201 17761218708877630077 12977781 61 17679275689906457479 14020679 6 17980207710186494972 14068700 675 17822859650040011962 14150023 24 18051690246120150225 14468879 13 16763067721124578502 14705955 166 17548407116783238426 14950920 106 17467047676197763754 15684970 41 18341619221549840631 17980427 26 18128816537459479853 19315092 285 17822582598963733126 20600515 1 17973442101032546653 21049683 118 17769094884060882816 21304303 282 9110495744088711063 21344244 78 18201444636587978323 21796203 349 18118653691739584896 23559900 14 17676778656186722215 244849 19 17896856877642477333 24893989 43 14305375696637987336 3380486 145 17913181210146174191 376196 1 17199401630527849549 4058900 60 17909577256313529609 469060 322 17769614716916994622 5265222 85 17320167594182023820 56638632 33 18113893862272585218 6086070 43 18269852943291958093 6679774 75 17827642770887550048 9896288 288 17619917153983678310 > 710.17 11.43 7.91 2.99 25.15 15.1 1.21 -11.86 -10.19 -12.91 -3.71 -2.42 -1.95 0.18 > 1526.94 > 398 > 2 5 10 $$$$