49790772 -OEChem-05042411223D 53 56 0 1 0 0 0 0 0999 V2000 -1.4541 -3.5075 -1.0426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 -5.9912 0.1059 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 -0.8870 0.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 2.3485 1.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 2.1311 -0.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 -0.5376 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 1.3583 0.0747 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7060 1.7660 -1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 2.2467 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 2.0048 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -0.1503 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 2.5470 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 3.2918 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 2.6079 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 -1.8329 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 1.6290 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 2.9499 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -2.0390 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 -2.9036 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 0.9919 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 2.3131 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 1.3341 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 -3.3157 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 -4.1803 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 0.6728 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -4.3863 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3601 1.2012 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3723 -0.4931 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5968 0.5636 -0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -1.1307 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7212 -0.6024 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 2.5634 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 0.9497 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2807 3.2650 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 1.5668 -2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9168 3.0923 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 1.6120 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 1.8081 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 3.4160 -1.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 4.3093 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9888 0.1783 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 1.3524 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1037 3.7099 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 -1.2040 -0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -2.8263 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3469 0.2296 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 2.5913 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 -5.0042 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2806 2.1092 -1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5151 -0.9189 1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4628 0.9747 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7059 -2.0387 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6839 -1.0990 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 26 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 43 1 0 0 0 0 18 23 1 0 0 0 0 18 44 1 0 0 0 0 19 24 2 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 49790772 > 1 > 1 201 180 193 95 211 241 243 219 68 61 78 258 265 250 259 127 31 7 245 217 168 34 232 123 230 175 53 46 238 255 133 200 72 43 103 115 233 44 138 114 221 204 99 131 64 143 208 139 231 35 247 91 183 153 4 171 249 121 227 182 119 17 86 155 173 38 266 59 3 92 178 194 262 36 26 158 20 260 21 251 129 120 240 66 60 33 55 39 84 50 181 253 113 54 254 166 242 51 257 198 118 229 165 94 188 146 67 228 137 90 236 47 52 222 152 104 234 106 30 267 18 214 58 111 226 15 109 196 122 264 157 69 23 126 89 19 156 186 176 48 169 74 216 130 224 177 192 167 13 142 82 63 70 132 148 32 62 128 150 256 27 110 97 185 225 203 163 207 49 24 134 205 195 246 189 107 140 79 172 83 244 41 223 10 12 268 263 164 28 101 2 144 190 197 220 252 209 96 71 75 8 154 124 215 261 210 145 11 77 161 88 141 218 87 117 16 6 237 85 57 187 98 199 239 73 108 206 213 37 102 76 5 179 269 235 40 149 45 29 248 116 14 159 80 125 42 25 212 93 81 9 147 270 160 202 191 65 174 162 100 22 56 151 136 112 184 105 170 135 > 40 1 -0.18 11 0.58 12 0.57 13 0.2 14 -0.14 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 23 0.18 24 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.55 7 0.28 9 0.22 > 7.8 > 7 1 3 acceptor 1 4 acceptor 1 6 donor 4 5 7 8 9 rings 6 14 16 17 20 21 22 rings 6 15 18 19 23 24 26 rings 6 25 27 28 29 30 31 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7BF3400000001 > 89.2285 > 35.523 > 10258939 38 17749105587334099525 10316853 100 18268148837042700969 1100329 8 18196655326539747989 11014199 57 17619631276464613014 11136131 41 18261667095976060106 11719270 70 18409162221075234341 13383661 66 17486224310000619086 13402501 40 18334576854168471801 1361 2 18410573989926693987 14028597 1 17774181071255110521 14659021 117 16606591745582913386 14790565 3 18192716858835513127 14863182 85 18408608054578184764 14866123 147 18123467438891114286 15110567 62 18411421717512551137 15320467 1 18410573942740374611 15419008 42 17825363221226713429 15483637 11 17833834150189589730 15890870 6 18408889567808473166 15927050 60 17763187234055314292 16728300 4 17534594064226222666 17627616 140 18410570708603763599 19319366 153 18341604932340313326 19930381 70 18266178340364953555 20028762 73 18343019952561481294 20764821 26 18195515111411825678 20775530 9 17686068192735922514 21133410 62 18189318204492443951 21304303 94 18265918976328711676 21585483 110 18410006646617153471 22956985 138 18118682123964140786 23559900 14 18122616155314721073 23572383 38 18113341886625223995 3298306 158 18336828688642640477 338550 245 18191587664804974429 373842 8 18408886222261324555 3882209 13 17325452559919032611 392239 28 18412548699888464827 404807 78 17679605568631493267 437795 96 18045231676897177139 4435113 14 17823156617559255171 463206 1 18270678813456650901 5265222 85 18046641271761656037 5309563 4 18267303127558781269 653340 110 17404294595586817048 86090 222 18340785817605087551 > 620 12.28 6.78 1.18 16.18 10.74 -0.07 -4.42 1.15 -4.79 0.09 -0.44 -0.58 -0.34 > 1331.792 > 343.6 > 2 5 10 $$$$