49790676 -OEChem-05102401213D 48 50 0 1 0 0 0 0 0999 V2000 -0.7962 -4.0349 -0.4438 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9442 3.0764 1.6076 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7737 1.1646 -1.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5708 1.1310 -0.4159 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 1.3926 -0.3537 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3392 2.5528 -0.7064 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 2.5335 0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 0.5269 -0.4409 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3062 -0.8997 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 1.4050 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 -1.6869 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 1.6025 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 2.2547 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 -1.6107 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -2.4892 -1.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 2.1970 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1736 2.2353 0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 0.3731 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 -2.3368 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 -3.2153 -1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 -3.1391 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 2.0001 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3893 -0.8814 -0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 0.4779 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0565 -2.0313 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -0.6717 2.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 -1.9263 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 0.4045 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 -0.8282 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1257 -1.4652 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5636 1.9920 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 0.5060 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4398 1.3847 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 2.3583 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 2.4304 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 3.1144 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 1.4956 -2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -0.9931 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 -2.5546 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 3.2718 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -2.2675 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 -3.8357 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 3.2199 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7451 -0.9763 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 1.4484 1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1562 -3.0081 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1079 -0.5901 3.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3353 -2.8214 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 22 2 0 0 0 0 4 8 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 17 2 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 6 40 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 39 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 49790676 > 1.2 > 2 108 204 77 186 98 188 201 116 215 33 81 133 118 11 102 15 175 191 12 142 53 127 89 80 26 178 83 119 218 168 147 229 100 182 99 150 216 54 138 163 105 72 219 62 86 192 167 211 19 115 222 197 90 9 152 199 166 132 6 107 212 189 70 92 129 164 227 109 148 87 140 226 23 50 111 169 231 5 174 47 30 65 151 63 213 136 117 225 177 120 137 88 110 210 194 121 8 221 141 84 205 67 180 94 57 96 112 39 101 181 1 183 234 79 20 190 233 135 48 71 28 161 97 223 44 35 143 154 162 73 187 55 93 123 51 41 10 52 209 104 130 4 202 155 134 32 145 179 230 66 146 172 198 14 40 131 25 61 224 74 165 235 173 156 58 128 149 64 171 124 184 43 75 203 159 38 228 45 157 69 21 16 56 208 193 114 126 113 144 195 42 106 34 22 37 76 206 207 27 17 125 49 170 217 59 78 18 176 232 3 24 200 214 7 139 122 85 82 36 60 95 68 13 185 29 31 196 220 158 46 160 91 103 153 > 41 1 -0.18 10 0.05 11 -0.14 12 0.14 13 -0.11 14 -0.15 15 -0.15 16 0.3 17 0.44 18 -0.14 19 -0.15 2 -0.08 20 -0.15 21 0.18 22 0.69 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 31 0.36 32 0.36 35 0.15 38 0.15 39 0.15 4 -0.99 40 0.37 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.73 7 -0.49 8 0.45 9 0.14 > 9 > 8 1 3 acceptor 1 4 cation 1 4 donor 1 6 donor 1 7 donor 5 2 5 10 13 17 rings 6 11 14 15 19 20 21 rings 6 18 23 24 25 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 02F7BED400000002 > 47.2128 > 40.647 > 10675989 125 16965743963300430300 10708813 3 18197220462800373411 11488393 25 17987247620987949286 12422481 6 18265592408421405082 12596602 18 16486676056956879245 13122387 1 17905606601702008107 13402501 40 18334579040280497099 13533116 47 18200025141470823861 13615921 28 17275108361913071147 13617811 41 16878791475063308957 14251757 17 18189053088602629465 17852330 162 18119840065571373900 19591789 44 18410852200332406244 20764821 26 18122345670726914691 22113638 7 16322868933392033047 238918 7 18339354279414901226 35225 105 17124765694575345083 3737641 26 18270697363172339612 445580 102 18411703144949040435 463206 1 18123188167849817859 484989 97 18410865356798565222 5047190 48 17402042800089613704 5081480 168 17344090480057662558 508706 21 18186238454952562147 5309563 4 18118128202490638867 59755656 215 18260541260582598033 6287921 2 18271538579878569819 6433294 58 18265329499970992943 9543594 6 18123752225271396038 > 535.57 10.15 4.96 1.54 2.49 2.14 0.29 -1.81 0.13 -1.24 -0.43 0.95 -0.3 2.27 > 1113.504 > 306.8 > 2 5 10 $$$$