59098328 -OEChem-04162412003D 57 56 0 1 0 0 0 0 0999 V2000 0.9838 -1.0202 -2.6587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 -1.7437 1.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -0.6598 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -0.5204 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 -0.9625 -1.3947 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4202 -0.2106 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -2.2504 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2356 -0.0334 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 0.4422 -0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5954 1.5022 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -2.3209 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4494 -0.9971 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1272 -1.1898 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 1.5465 -1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5485 -2.0368 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.5156 2.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 3.2358 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2477 2.3199 -1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 1.7208 2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 0.7816 2.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 3.5132 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 2.8707 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3653 -3.4716 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5689 -1.4453 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2157 0.2626 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 0.2824 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9014 -1.4446 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -0.1021 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 -1.0220 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4876 0.7049 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -3.1656 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 0.7932 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 -0.9428 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2789 0.1871 0.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9027 0.6692 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 0.5159 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 2.4817 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3745 1.2882 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6415 -3.3068 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 -1.1080 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 -1.2370 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 -1.6146 1.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -0.4972 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0336 -1.1432 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 0.9130 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 -1.1258 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 2.8852 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 4.2038 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 2.3050 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 1.2294 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 2.1357 2.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 1.1752 3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 4.3330 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5378 3.2267 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -3.6076 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 -4.1295 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1155 -3.7314 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 44 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 2 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 2 0 0 0 0 14 45 1 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 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 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > 59098328 > 1.6 > 1 70 29 75 52 14 53 51 99 45 105 4 11 91 92 27 22 13 61 115 101 44 86 17 47 34 106 6 84 54 114 97 21 111 83 68 58 74 3 7 18 93 56 62 20 95 100 10 25 59 90 36 87 33 60 65 76 26 46 113 23 80 2 89 64 24 63 85 55 107 19 50 72 94 77 41 48 88 8 30 67 112 96 82 49 98 78 71 37 66 81 57 104 73 16 5 35 40 69 79 12 28 43 38 42 109 15 39 108 9 103 31 102 110 32 > 27 1 -0.68 10 0.14 11 -0.29 12 0.06 13 0.28 14 -0.29 15 0.45 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.57 20 -0.29 21 -0.29 22 -0.29 23 0.06 31 0.15 39 0.15 44 0.4 45 0.15 46 0.15 49 0.15 5 0.42 52 0.15 53 0.15 54 0.15 7 -0.29 > 14 > 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 8 hydrophobe 4 9 10 12 14 hydrophobe > 23 > 1 > 0 > 4 > 0 > 0 > 1 > 3 > 0385C4D800000001 > 16.9041 > 25.372 > 10838868 49 18191276387361771210 12054548 360 18410292510465085763 12156800 1 17243265422651515132 14251757 17 18413105048461074528 15003188 3 18057024832404984869 20397935 3 18048293588529268673 20429585 67 17775280535089892072 23419403 2 17988075724667160216 3493558 16 18113338587932046110 469060 322 18043840673520736689 6287921 2 17838624710036717563 77296 10 18115864097643272962 > 461.59 8.74 4.12 2.46 9.65 1.42 0.46 -3.59 -1.73 -3.77 0.34 0.35 0.45 1.93 > 868.755 > 284.6 > 2 5 10 $$$$