60156754 -OEChem-04242419363D 65 65 0 0 0 0 0 0 0999 V2000 2.0420 -3.5422 -0.6281 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 1.7019 -0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 -3.9768 -1.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -4.4094 0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 3.1835 0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -3.1911 0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 0.8890 0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0813 -1.3899 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9045 -1.7005 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3336 -0.8158 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 -2.3490 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4940 -0.5875 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 -2.5884 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6823 0.0704 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8512 0.2700 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 2.7995 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -2.0193 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 2.2178 -2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 3.6715 -2.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0554 3.5935 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 0.9859 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8852 -0.1088 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 -1.4085 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 0.8903 1.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 2.0348 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9677 2.2041 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1552 0.0146 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 2.3277 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8316 1.2329 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 -0.6885 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3617 -2.3130 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -0.7702 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 -2.3664 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6581 -1.4966 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0691 0.1328 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -3.3010 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -1.7061 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8015 -1.5468 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1600 0.0494 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 -3.2597 -1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2056 -1.6382 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3817 1.0414 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0078 -0.5514 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 -2.7907 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1977 -0.6874 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5680 0.9133 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6890 0.7422 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 -1.6022 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 3.0014 -2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 1.5987 -3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 1.5626 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 4.3446 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3868 3.0563 -2.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2727 4.3194 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 4.2668 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 4.2302 0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5782 2.9230 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8308 -0.0175 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 1.7284 2.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -1.8569 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 -0.0051 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 3.0678 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 -0.8274 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 3.2763 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8207 1.3291 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 25 1 0 0 0 0 5 25 2 0 0 0 0 6 13 1 0 0 0 0 6 44 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 61 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 17 23 2 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 60 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 26 28 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 M END > 60156754 > 1.6 > 1 73 79 20 51 47 41 53 61 68 92 66 16 37 103 104 7 97 89 80 82 49 14 56 4 40 46 77 25 6 102 36 18 22 71 91 93 101 90 52 39 54 48 3 96 43 44 30 57 81 94 84 13 95 88 74 5 58 2 27 24 59 50 86 8 67 62 19 64 34 55 75 85 100 65 17 45 38 11 9 42 98 32 69 99 29 83 63 76 23 10 78 28 60 70 21 15 72 26 87 33 31 12 35 > 27 1 1.45 13 0.36 16 0.28 17 -0.17 2 -0.43 21 -0.14 22 0.03 23 -0.18 24 0.44 25 0.78 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 4 -0.65 44 0.42 48 0.15 5 -0.57 6 -0.91 60 0.15 61 0.37 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.73 > 15 > 10 1 15 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 10 12 14 hydrophobe 3 8 9 11 hydrophobe 4 16 18 19 20 hydrophobe 6 21 22 26 27 28 29 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0395EB5200000001 > 47.5839 > 50.778 > 11014199 57 17041470091285844106 12677640 9 17982449605905841503 13111901 137 18260544490144921383 13402501 40 18410289233125464067 14020679 6 17677331765916667875 14114211 80 18198347457945027822 14617045 38 18412546530512988994 14930077 153 17753622540468390524 15420108 30 18058441170268528991 15444296 9 18413108338485443774 20587220 17 17418372476586960097 21033648 29 17914608608088322010 21285901 2 18335138665855423683 21298829 104 18272093812207699001 394071 54 18341058471278232571 550186 83 17897142810120261192 58260988 393 16733253595242602172 > 567.22 15.62 5.63 1.53 32.92 2.04 -0.62 -1.4 6.9 -3.3 -2.55 0.32 -0.83 2.28 > 1112.534 > 340.9 > 2 5 10 $$$$