4493179 -OEChem-05211313463D 44 46 0 0 0 0 0 0 0999 V2000 -0.5859 0.3370 1.7893 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6592 2.8407 -0.9164 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 3.1822 -0.1962 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 -1.7576 -0.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 4.2317 0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4176 0.1214 0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9855 2.3546 -0.3806 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 3.0051 -0.3985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 0.9507 0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 0.6916 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 1.5351 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 1.1503 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3926 2.2762 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 -0.4324 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 1.2865 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 -0.6819 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6585 0.1699 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 3.0506 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -4.1710 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7228 -2.5562 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -4.2673 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -3.2633 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -3.4559 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 -2.4519 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5505 -1.3966 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -5.0376 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2041 -0.0407 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 2.3290 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2252 -1.1154 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5039 1.9478 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 -1.5480 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6828 -0.0323 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5465 -4.9735 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 -3.1767 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -3.5802 1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -1.7444 -2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9324 1.4315 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 -1.3128 1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 -2.1366 0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 -4.5178 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 -5.9776 0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -5.2999 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 4.0026 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 0.6170 0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 28 2 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 18 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 37 1 0 0 0 0 8 28 1 0 0 0 0 8 43 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 4493179 > 1 > 4 64 199 205 96 40 194 67 72 227 240 108 175 89 61 81 55 156 57 198 53 136 236 88 180 202 127 33 105 171 151 116 86 21 148 192 168 208 239 141 237 152 244 114 1 99 91 109 20 182 133 183 111 71 122 76 138 82 200 146 128 103 219 28 195 177 203 204 214 16 100 118 52 117 157 7 134 106 245 235 169 29 115 201 216 3 163 85 42 77 243 56 225 83 158 230 15 197 173 231 68 188 35 147 166 221 113 241 119 107 80 87 110 226 12 217 207 159 94 44 181 73 74 39 234 41 196 49 97 18 191 25 62 170 22 58 78 37 212 215 102 5 38 162 213 178 36 164 140 144 222 104 11 186 161 45 211 43 130 189 184 10 50 31 98 90 142 70 65 223 179 167 19 229 132 131 233 54 63 60 23 92 149 193 8 165 174 112 210 228 66 26 206 9 34 155 135 153 125 150 6 160 187 79 190 124 220 30 238 139 218 129 101 120 27 121 137 75 69 2 154 32 95 232 224 13 48 143 126 51 59 185 145 209 172 24 93 242 123 17 84 176 46 14 47 > 38 1 -0.12 11 0.04 12 0.12 13 -0.05 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.71 19 -0.14 2 -0.08 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.34 26 0.14 27 0.57 28 0.5 29 0.15 3 -0.38 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.36 43 0.37 44 0.37 5 -0.57 6 -0.57 7 -0.43 8 -0.43 9 -0.49 > 9 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 5 2 10 11 12 13 rings 6 10 11 14 15 16 17 rings 6 19 20 21 22 23 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 00448F7B00000004 > 77.0011 > 52.381 > 10190206 1 16386505342589195596 1100329 8 18339077211127370526 12156800 1 17768503325688688010 12788726 201 15674094774619596366 12978246 48 18410572907315120088 13402501 40 18409168787826905569 1361 2 18410572907373447673 14117953 113 18412262800889418932 14932702 115 18056485177657552800 15320467 1 18410011060973121366 15483637 11 17977664534789313807 161222 619 18265640756879188779 16728300 4 17390199570105818834 17138139 8 17629456826129405327 19930381 70 18265613169844842237 21133410 90 16986322839420981131 22113638 7 18337951293966929156 23559900 14 18049153372172734921 3298306 158 18409728465458482485 338550 245 18191307284923591892 38695281 34 18410011078759860097 3882209 13 17108433132271438771 463206 1 18340486789144536909 5309563 4 18340206272066962901 653340 110 17477195506738320168 > 553.24 9.9 7.04 1.1 1.3 5.94 0.08 -5.79 -0.07 -2.37 -0.75 0.38 0.29 0.26 > 1154.806 > 314.8 > 2 5 10 $$$$