70238687 -OEChem-04262413353D 74 79 0 1 0 0 0 0 0999 V2000 4.0530 0.1167 -4.1779 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 -3.7234 -1.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 1.0326 0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 -1.7509 1.9325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 1.3342 -1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 1.5112 1.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 3.6839 1.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2438 -1.7305 0.8274 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2596 -1.3817 -0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.0324 0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 1.4199 -0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 -3.4408 0.5765 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1827 -3.5927 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 -4.2138 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5336 -1.4755 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -0.1445 0.1288 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3482 -1.3606 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 -5.0781 1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 -3.0461 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -2.8084 2.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -0.0819 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2873 0.8537 0.2290 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1845 -2.3545 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 0.2055 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 0.4640 0.8413 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0389 1.1237 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0768 2.2262 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2133 1.2435 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4010 1.5572 -1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 1.0366 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5196 0.3892 -1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 2.2270 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -1.8628 -2.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -0.4925 -2.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 2.4452 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2088 -0.9630 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 3.3153 -0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 3.6859 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 4.5831 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 4.7769 0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9236 2.3027 2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0813 -3.8369 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -5.2837 -0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 -4.1352 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -0.4356 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 -5.5366 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -5.6584 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -5.1951 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -3.6291 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4446 -1.9693 0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -3.1678 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 -3.1335 3.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -1.7283 2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7931 -2.9694 3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 0.3860 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 0.7768 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -0.7079 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9422 0.4450 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 2.0841 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 0.4992 1.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2503 3.2068 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 2.3909 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5480 2.1870 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1152 0.6867 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2091 0.6302 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9824 2.2095 -2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 1.4541 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -2.5565 -3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 3.2027 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 5.4179 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 5.7526 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8588 1.8683 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 2.2618 3.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1415 -2.6664 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 17 2 0 0 0 0 5 30 2 0 0 0 0 6 35 1 0 0 0 0 6 41 1 0 0 0 0 7 38 1 0 0 0 0 7 41 1 0 0 0 0 8 36 1 0 0 0 0 8 74 1 0 0 0 0 9 36 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 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 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 55 1 0 0 0 0 23 33 2 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 25 36 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 31 34 2 0 0 0 0 31 67 1 0 0 0 0 32 35 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 38 1 0 0 0 0 37 39 2 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > 70238687 > 1 > 1 179 173 219 183 210 177 166 155 100 153 41 206 64 199 194 132 186 209 143 216 180 27 223 36 190 193 185 207 212 191 116 33 187 102 144 126 152 149 222 181 58 92 70 161 146 196 229 197 94 67 53 195 103 138 95 38 97 136 54 109 211 37 217 198 75 122 220 128 145 78 176 11 18 214 99 9 91 188 117 13 205 135 107 171 17 156 52 48 208 178 28 159 105 113 80 200 168 213 21 57 62 154 182 230 160 192 129 169 81 24 139 121 162 125 89 134 101 227 34 32 226 76 87 215 110 167 31 88 19 35 164 4 71 201 158 184 79 85 93 30 114 151 86 123 50 39 119 120 106 170 202 20 218 40 84 25 174 130 7 228 142 42 115 204 66 69 65 189 59 150 63 49 23 137 55 98 96 127 44 83 56 148 224 141 157 104 46 16 225 29 131 8 68 175 72 111 203 60 112 165 74 147 3 90 47 133 163 172 61 73 221 140 77 12 26 14 124 118 6 22 45 108 2 15 10 51 43 5 82 > 41 1 -0.18 10 -0.48 11 -0.66 12 0.3 14 0.28 15 0.12 16 0.34 17 0.57 2 -0.36 21 -0.14 22 0.57 23 0.08 24 0.06 25 0.06 26 0.3 27 0.3 3 -0.56 30 0.57 31 -0.15 32 -0.14 33 -0.15 34 0.18 35 0.08 36 0.66 37 -0.15 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.56 5 -0.57 6 -0.36 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.15 74 0.5 8 -0.65 9 -0.57 > 9 > 16 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 36 anion 4 13 18 19 20 hydrophobe 5 6 7 35 38 41 rings 6 11 25 26 27 28 29 rings 6 15 21 23 31 33 34 rings 6 2 10 12 14 15 23 rings 6 32 35 37 38 39 40 rings 7 3 10 15 16 17 21 22 rings > 41 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 042FC1DF00000001 > 142.4131 > 81.471 > 10074138 170 17545303637454569345 10169797 241 18336562576770047987 10305334 12 18195225932403068288 10721379 63 18340210691419232889 11093857 51 17823157729058986046 11399939 17 16878223172731018570 11763715 3 17691696584638409770 12788726 201 17328886295929450858 131258 43 17698737908769376590 15082195 135 17748831804907112821 15439362 3 18270401728243290420 15775530 1 17908169885423711030 15815584 197 18267563763776801836 15968369 26 17967530173197138331 21033648 29 17557410278969876928 2260408 40 10953735672481200907 23559900 14 18189886519117856801 3411729 13 18342733039770714241 376196 1 17843956185953431336 5109719 28 18266750254353381241 513532 50 18341051830873514846 59444896 2 17626621138618464838 6376802 137 17613149668451553866 6669772 16 18272933859722215469 > 788.71 13.55 6.6 2.73 36.25 0.22 -2.01 -5.58 0.08 -10.39 3.06 -4.76 0.93 2.47 > 1724.042 > 425.7 > 2 5 10 $$$$