70305343 -OEChem-03282420483D 76 80 0 0 0 0 0 0 0999 V2000 -2.8158 -1.0773 1.4778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.3187 0.5764 3.2702 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 -0.9683 0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8074 -1.8107 -2.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 0.7792 -0.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 -3.7079 0.8338 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 -3.3556 -3.4986 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 1.9142 0.4614 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 4.8753 -1.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4978 4.0884 -0.3882 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 -4.2259 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -5.3286 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -4.6958 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 -3.5828 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 -4.8437 1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 -4.0403 -2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0866 -3.2508 1.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 -2.0716 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 -0.0367 0.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -2.9413 -2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 1.2189 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1641 -1.8546 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2445 -0.5331 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 2.6517 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 1.4200 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 2.2427 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 3.6933 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 2.9173 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 3.4648 -0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1464 1.6205 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 5.0087 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 0.5476 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8875 2.4028 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 1.0392 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 0.2570 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 2.1121 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0836 1.8133 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3857 1.1918 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7547 1.1731 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2269 0.6322 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9648 0.5949 1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4369 0.0538 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8061 0.0354 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -3.9187 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 -3.3394 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -6.1971 0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 -5.6651 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3574 -5.5645 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 -5.0206 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 -5.6718 1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -4.5623 2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 -3.2696 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2902 -2.7037 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -4.3653 -3.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -4.8917 -1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -3.9800 -0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 -4.0590 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 -2.9460 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9733 -2.5591 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1362 -0.0209 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3793 0.6161 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 2.1250 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 4.2503 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7796 -4.2967 -3.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 -2.7233 -3.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6155 1.3584 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9243 5.9631 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 -0.0630 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 3.2251 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 2.7203 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2371 2.4396 -1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7047 2.4629 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1081 1.6026 2.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9488 0.6403 -1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0917 -0.3823 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7481 -0.4149 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 41 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 2 0 0 0 0 5 34 1 0 0 0 0 5 37 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 56 1 0 0 0 0 7 20 1 0 0 0 0 7 64 1 0 0 0 0 7 65 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 8 66 1 0 0 0 0 9 27 1 0 0 0 0 9 31 2 0 0 0 0 10 28 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 20 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 61 1 0 0 0 0 26 29 2 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 67 1 0 0 0 0 32 35 1 0 0 0 0 32 68 1 0 0 0 0 33 36 2 0 0 0 0 33 69 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 73 1 0 0 0 0 40 42 2 0 0 0 0 40 74 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 M END > 70305343 > 1.4 > 1 146 184 35 141 82 96 73 100 190 49 72 16 152 182 145 196 200 118 9 171 113 125 201 6 168 177 14 137 138 198 189 84 92 36 186 38 89 22 67 23 47 126 39 191 13 154 129 120 119 183 44 19 165 2 76 158 104 157 12 11 130 93 41 52 150 176 101 43 51 66 65 117 28 135 40 166 18 107 108 94 45 98 161 3 21 167 159 172 48 97 79 155 77 139 169 170 69 27 10 53 91 85 50 121 71 124 174 188 140 114 17 42 116 193 142 112 153 133 56 106 95 136 103 127 8 86 111 160 78 31 62 80 181 199 102 144 59 4 192 149 25 75 34 30 123 46 147 162 110 26 55 32 202 194 63 87 61 151 109 81 156 54 57 134 195 33 132 163 99 60 105 197 115 164 131 24 70 143 178 187 20 122 88 179 173 90 148 29 128 37 74 5 15 58 83 180 175 68 185 64 7 > 55 1 -0.18 10 -0.62 15 0.27 16 0.06 17 0.45 18 -0.04 19 0.09 2 -0.19 20 0.57 21 0.05 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 0.31 28 0.41 29 -0.15 3 -0.28 30 0.1 31 0.47 32 -0.15 33 -0.15 34 0.08 35 0.18 36 -0.15 37 0.42 38 -0.14 39 -0.15 4 -0.57 40 -0.15 41 0.19 42 -0.15 43 -0.15 5 -0.36 56 0.36 59 0.15 6 -0.9 60 0.15 61 0.15 62 0.15 63 0.15 64 0.37 65 0.37 66 0.4 67 0.15 68 0.15 69 0.15 7 -0.8 70 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.6 9 -0.62 > 15 > 15 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 3 8 10 28 cation 3 9 10 31 cation 5 11 12 13 14 16 hydrophobe 5 3 18 19 22 23 rings 6 21 24 25 26 27 29 rings 6 30 32 33 34 35 36 rings 6 38 39 40 41 42 43 rings 6 9 10 24 27 28 31 rings > 43 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0430C63F00000001 > 108.5611 > 76.295 > 10075450 59 17984430628852372487 10622 236 18127671920237745694 11017883 126 18409732846277937309 13111901 25 18272081700247696791 15145344 33 17912072851361359679 15160629 178 18340208497476901801 15160629 57 18340763754933042711 15320467 1 18263639581497673002 21792965 131 18268421503706711007 24771750 20 17968673708456593692 5047190 2 18340752815203544534 > 837 22.83 8.01 2.03 30.92 5.39 -0.58 -5 10.71 -12.41 -2.95 3.86 2.18 -6.1 > 1797.879 > 462.1 > 2 5 10 $$$$