24982642 -OEChem-05042414423D 53 55 0 1 0 0 0 0 0999 V2000 0.9779 3.0778 -2.9377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6934 2.0307 -0.9517 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.6991 -3.1224 -2.1341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7044 0.2732 1.2712 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -3.5747 -1.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0193 0.8653 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 0.2484 2.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 0.5273 1.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 -1.3129 0.6278 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 0.7673 1.6826 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0527 1.6923 -0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 -1.9992 0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5226 -1.4767 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6534 -3.4633 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 -2.9629 -0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 1.0580 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 1.0741 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 1.6620 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 0.9574 1.5746 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4311 1.6942 -0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8902 -0.0443 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 2.2821 -1.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 1.3594 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 2.2982 -1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9046 0.8886 2.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 1.1314 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5494 0.3608 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 -1.4011 0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1084 -0.5909 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3490 -2.3527 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 -1.9477 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -1.5491 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 -1.9319 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5175 -1.0341 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -0.9965 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -3.9818 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 -3.9746 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 -3.1063 -1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 -3.4740 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 0.5884 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4519 1.9884 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2618 1.6595 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 1.2091 2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 0.8994 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3137 2.4404 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 2.7476 -2.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 2.1606 -1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7123 -0.0662 3.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9916 1.0162 2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 1.6834 3.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 -1.7419 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6232 -0.2767 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2621 -3.4066 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 27 1 0 0 0 0 3 31 1 0 0 0 0 4 6 2 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 8 26 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 10 43 1 0 0 0 0 11 20 1 0 0 0 0 11 26 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > 24982642 > 1 > 1 117 82 95 40 48 247 269 199 155 206 144 248 281 227 214 210 37 212 258 142 162 182 94 251 110 59 60 52 70 188 250 85 239 78 6 25 51 198 278 271 47 24 236 184 111 262 96 178 12 270 156 80 235 62 167 149 219 33 268 226 34 186 64 253 129 15 113 244 67 121 290 257 140 91 84 122 100 150 146 77 58 105 272 203 26 245 187 221 29 195 145 90 97 102 81 38 183 189 267 46 125 261 285 73 41 18 114 176 193 265 279 54 284 132 231 16 131 118 75 179 83 32 159 76 168 127 216 238 275 93 44 260 148 136 65 17 246 230 200 5 69 68 283 135 71 143 211 240 120 119 273 79 254 209 39 201 276 137 280 259 220 256 282 153 180 202 19 27 175 88 106 194 223 109 53 87 277 152 50 288 196 154 289 74 72 163 207 101 107 23 185 287 161 36 35 130 169 252 234 237 61 255 192 158 42 49 157 217 99 224 174 177 191 172 164 264 14 133 63 9 266 126 86 166 229 45 104 13 170 213 138 173 139 274 57 11 241 243 141 7 242 160 190 215 204 165 228 181 225 21 171 56 124 208 291 123 31 22 116 286 147 249 20 30 43 263 115 134 218 128 10 55 98 92 8 89 205 108 3 222 4 112 233 232 28 197 2 66 151 103 > 38 1 -0.18 10 -0.9 11 -0.55 12 0.36 13 0.36 14 0.28 15 0.28 16 -0.01 17 -0.15 18 -0.15 19 0.41 2 -0.18 20 0.12 21 -0.14 22 -0.15 23 0.33 24 0.18 26 0.57 27 0.18 28 -0.15 29 -0.15 3 -0.18 30 -0.15 31 0.18 4 1.45 40 0.15 42 0.15 43 0.36 46 0.15 47 0.37 5 -0.56 51 0.15 52 0.15 53 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.85 > 9.2 > 10 1 10 cation 1 10 donor 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 16 17 18 20 22 24 rings 6 21 27 28 29 30 31 rings 6 5 9 12 13 14 15 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 017D347200000001 > 66.4797 > 50.764 > 10571361 74 18131063857622794871 10638233 991 8358253727079516945 10815517 723 17752210478995340869 11070050 100 13039186987818982636 11331351 85 18262808349884940677 11399939 17 17917442977714481398 12422481 6 18271525299585846853 12596602 18 17489590052167295194 12616971 3 18261406563370426977 13627167 48 14490198202307910327 13782708 43 17346885533014616796 14211702 104 18272655666533535575 14251740 57 18343303639551714142 14664723 55 12974148646370394927 146900 427 11167946852815580477 15183329 4 17167849881748080569 15250474 111 18340772645225402699 15361156 5 17895205350568318333 16989378 47 18194991619845459574 17857418 61 18412544314631643961 20775438 99 18334861632403269042 21223535 225 17023447661414249469 24771293 8 18187362147605547336 25222932 49 17489300936486033896 338550 245 18410295843359980358 3882209 13 15723845751609721776 4015057 19 17604433028425187601 437795 70 17604711045615446357 5081480 168 16298396768401321709 5104073 3 14835581175675671905 5326457 24 18411417328172103695 57035037 87 13767924663974287164 57816373 69 17987245434332013326 5951187 136 7853573543750418882 613672 6 17967255286463136616 77296 10 18272365373872343321 > 609 19.29 4.03 2.45 14.02 2.68 0.25 12.43 -2.6 -2.86 -3 1.55 -1.03 -2.53 > 1242.876 > 355 > 2 5 10 $$$$