70511683 -OEChem-04192415533D 60 63 0 1 0 0 0 0 0999 V2000 8.0055 0.6167 1.1822 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8128 3.5729 1.2505 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0266 1.3661 -2.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 -0.6396 -0.3429 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4633 0.1998 -1.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 2.1323 -1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 1.0461 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5711 2.5612 -0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 1.4344 -0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 1.7804 0.5575 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 2.1531 1.0213 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2600 2.5657 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6533 1.6821 -0.4612 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4428 2.3903 0.1459 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2035 1.6134 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8224 1.7870 1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3259 3.5103 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 0.3500 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9318 1.7010 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 1.0396 0.3755 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9169 -1.9745 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 -0.4593 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 1.6655 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 -2.9420 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 -1.2930 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7077 -1.0017 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -3.4129 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -3.3704 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -2.6694 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 -2.3780 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 -3.2119 -0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -4.3123 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 -4.2697 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8082 1.5078 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 -4.7408 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 1.5104 1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 2.1901 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 3.4392 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7162 1.2199 1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 1.0717 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 2.4606 2.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9382 4.1229 -0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 2.9439 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 4.1880 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 1.3950 1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 1.2336 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2413 -2.1454 -1.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 -2.1143 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9655 -0.8841 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 -0.3732 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 -3.0841 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 -3.0085 1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 -3.3183 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -2.8003 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9787 -4.2834 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2615 -4.6776 -1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 -4.6024 2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9129 2.5727 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0037 1.3142 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -5.4401 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 23 1 0 0 0 0 7 34 1 0 0 0 0 8 23 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 45 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 30 2 0 0 0 0 26 50 1 0 0 0 0 27 32 1 0 0 0 0 27 51 1 0 0 0 0 28 33 2 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 35 2 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 70511683 > 1.2 > 1 126 106 82 211 130 167 61 249 86 247 139 205 29 235 121 7 174 74 76 195 187 102 236 33 81 204 219 230 194 127 193 192 55 64 216 20 101 15 99 144 208 31 180 157 8 243 215 18 212 138 93 112 196 30 213 185 237 241 49 136 90 156 77 199 110 39 142 248 158 108 34 189 154 184 175 246 141 118 251 176 240 115 153 188 239 155 143 5 147 9 160 238 109 210 152 207 94 178 12 172 222 224 75 171 51 201 203 50 198 137 89 96 97 162 140 11 103 129 223 131 122 3 181 226 234 27 120 227 24 132 220 48 72 98 150 134 206 84 245 146 177 225 71 163 202 70 16 229 92 217 78 164 231 41 123 191 65 228 128 43 19 95 116 119 46 63 73 125 44 190 151 113 170 6 250 104 37 179 83 35 59 107 159 13 169 232 117 200 161 28 69 85 10 197 67 80 221 88 26 124 52 168 149 186 40 62 21 47 252 4 218 145 17 53 166 66 111 68 214 242 42 79 60 32 58 25 173 100 183 56 87 233 45 38 244 14 91 2 165 22 54 105 133 36 209 182 148 135 114 57 23 > 44 1 -0.29 10 -0.65 11 0.44 12 0.23 13 0.36 14 0.28 15 0.58 18 0.66 19 0.57 2 -0.45 20 0.27 21 0.42 22 -0.14 23 0.66 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.57 35 -0.15 4 -0.43 45 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.57 60 0.15 7 -0.43 8 -0.57 9 -0.59 > 11.8 > 11 1 10 donor 1 20 anion 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 12 16 17 hydrophobe 4 9 11 14 15 rings 6 22 25 26 29 30 31 rings 6 24 27 28 32 33 35 rings 7 2 9 11 12 13 14 15 rings > 35 > 2 > 2 > 0 > 0 > 0 > 1 > 4 > 0433EC4300000001 > 89.9978 > 59.561 > 10190206 1 17249237025638578740 10290309 65 18121499042341948909 10675989 125 17979918207288173257 11135609 187 18337096870938605197 11513181 2 18202003230849359743 12788726 201 18339911731910754683 13122387 1 18338232652932400719 1361 2 18336830767211691625 13631057 29 18270114750632108717 14363568 33 16605773245285713939 14844126 61 18267867366461321099 14904385 31 18413107255763236690 15001296 14 18336262324121510929 15320467 1 18267584787309237119 15351339 4 18338783569020059027 15400415 2 18410855417306018416 16067690 210 16271361873302221827 16112460 7 18340207379978485074 19311894 1 17836644502623043406 19930381 70 17401491442584623075 20764821 26 18339077094947391399 21796203 349 17472728839561160954 23559900 14 18196079178490137833 25223398 141 18268708489052466192 3298306 158 17903919959771250661 3383291 50 18339922748855549955 3633792 109 18336533920985346765 4073 2 18342179960253811312 437795 70 17482005431738898630 463206 1 17761214718990733803 469060 322 16371009641539375039 5080951 261 18042384963592452352 5265222 85 18263663778483692965 5309563 4 17472702902253938675 5776283 40 18124897685071891094 > 680.82 13.78 6.57 1.42 17.56 6.96 -0.03 -10.19 -2.16 -5 -1.13 -0.41 0.11 -0.36 > 1432.197 > 386.5 > 2 5 10 $$$$