20801170 -OEChem-04252422413D 81 85 0 0 0 0 0 0 0999 V2000 -7.1753 -3.0023 4.5288 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 -3.4238 2.6505 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 0.2780 -3.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 -3.6436 0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 -0.7233 -0.9425 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3602 -0.2046 0.7492 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 -2.7005 0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3446 1.8058 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 4.4774 0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8557 2.0071 -1.9975 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 -1.3000 -2.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 -3.6109 -0.4365 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0083 2.8235 -2.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 2.5005 -1.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 4.3133 -2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9523 3.0341 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 4.7861 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5166 4.9812 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 4.0358 2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8880 5.1443 2.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6251 0.7378 -2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 0.0606 -2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -1.6287 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 0.6264 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 -0.4309 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -2.2555 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -2.8820 -1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -0.4841 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -2.5911 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -1.7305 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9178 -2.9098 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2825 -1.9495 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0478 -1.7949 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 -2.6496 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 1.3806 2.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7310 1.3156 2.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4846 0.3799 3.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7218 2.8002 2.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 -2.4289 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 1.0509 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 -0.6549 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6588 -1.4564 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6005 -1.5289 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 -2.5542 3.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 2.5942 -3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3542 1.4188 -1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 2.9529 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 4.8914 -2.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 4.5285 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 2.4427 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 2.8056 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3357 5.8720 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5782 4.3455 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0544 5.9767 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 2.3479 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 3.1063 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 3.7960 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3741 4.5278 3.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 5.6326 3.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5404 5.7761 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3991 4.1918 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 1.6850 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9573 -1.8945 -3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 -3.1581 -2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 -3.8081 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 0.4448 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -3.8762 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 -1.1050 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1235 0.3053 2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2687 1.9852 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9798 1.6057 3.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 0.3784 3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8454 -0.6434 3.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 0.6241 4.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2145 3.5451 2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 2.8910 2.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9217 3.0665 3.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6013 -1.6357 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6213 0.0294 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7081 -0.7184 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4435 -0.8592 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 39 1 0 0 0 0 2 44 1 0 0 0 0 3 21 2 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 33 1 0 0 0 0 5 41 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 33 2 0 0 0 0 8 40 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 55 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 26 1 0 0 0 0 12 29 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 31 2 0 0 0 0 27 65 1 0 0 0 0 28 30 2 0 0 0 0 28 66 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 67 1 0 0 0 0 32 34 2 0 0 0 0 32 68 1 0 0 0 0 34 39 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 40 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 42 2 0 0 0 0 41 78 1 0 0 0 0 41 79 1 0 0 0 0 42 43 1 0 0 0 0 42 80 1 0 0 0 0 43 44 2 0 0 0 0 43 81 1 0 0 0 0 M END > 20801170 > 1.4 > 1 69 79 116 56 107 93 108 106 35 122 111 85 47 53 118 80 51 43 76 102 100 36 32 94 104 113 60 84 37 66 117 92 101 95 49 9 68 73 58 63 44 59 121 28 50 96 27 26 119 40 83 103 23 61 31 45 109 123 86 13 81 21 62 33 120 34 7 97 89 82 115 99 29 87 124 67 127 125 57 22 72 126 25 78 2 114 105 52 42 41 75 14 74 90 11 110 91 10 55 17 15 112 38 24 5 48 46 98 12 71 39 64 65 16 20 4 3 8 54 19 70 77 30 18 6 88 > 44 1 -0.12 10 -0.73 11 0.05 12 -0.41 13 0.3 16 0.27 17 0.27 18 0.27 2 -0.08 21 0.71 22 -0.24 23 -0.15 24 -0.15 26 0.44 27 -0.15 28 -0.15 29 0.11 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 0.63 34 0.14 35 0.06 39 0.04 4 -0.02 40 0.66 41 0.56 42 -0.15 43 -0.15 44 0.16 5 -0.43 55 0.37 6 -0.43 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.57 8 -0.57 80 0.15 81 0.15 9 -0.81 > 14.2 > 14 1 10 donor 1 11 cation 1 12 acceptor 1 3 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 3 18 19 20 hydrophobe 4 35 36 37 38 hydrophobe 5 11 22 23 24 25 rings 5 2 39 42 43 44 rings 5 4 12 29 32 34 rings 6 23 25 27 28 30 31 rings 6 9 13 14 15 16 17 rings > 44 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013D669200000001 > 75.1067 > 71.139 > 11007060 377 18266442231545562829 11399510 152 18261672589239374450 11456790 92 17898322561656448435 12061779 8 15841558526340647682 14150022 121 18335435555258659470 14705955 166 18409726278919345451 15721738 15 8402023034519312789 16114785 44 18342444933808104471 18603816 31 14779263099258523769 21344244 78 18118150136883611047 22122407 14 17773864334291060908 3388396 114 12747806613759601211 437795 70 9725628296711846053 4616759 239 18114729499673034795 5104073 3 18189317019366267366 6695519 79 18202559601408780854 > 856.08 21.47 7.4 4.38 39.55 9.26 3.01 -1.69 28.19 -14.86 2.4 -2.38 -0.21 8.64 > 1815.26 > 485.3 > 2 5 10 $$$$