68975608 -OEChem-04242420043D 57 61 0 1 0 0 0 0 0999 V2000 -8.0020 -0.2641 -1.6175 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 -1.3367 -1.3224 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 1.7254 0.4649 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4949 0.5524 2.2883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 -2.3092 -0.7784 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4259 1.3064 -1.5414 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 4.9757 -0.1559 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4802 -1.8411 0.8179 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1398 -2.6700 -0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 1.1496 0.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 2.8994 0.9210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7907 2.9880 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3534 4.1301 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 4.0534 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 5.9480 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -0.5347 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1282 0.6185 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 6.8895 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 -2.6715 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 -0.5129 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3264 -1.8585 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 -2.2860 1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 -4.0660 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3568 -2.4647 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9768 -2.1045 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 0.6778 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -4.6449 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 -3.8586 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -1.3817 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 -1.5422 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3028 -1.0193 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 -0.2348 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2803 0.1105 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5595 -0.4233 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 2.9320 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4968 3.3257 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 2.0393 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 4.6354 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1002 3.8439 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 3.6094 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6296 4.5331 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 5.4613 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 6.5467 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 7.6879 -1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7298 6.3804 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 7.3619 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3067 -1.7733 2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -3.3465 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -4.6928 0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -1.8653 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 -5.7257 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1725 -4.3316 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -0.8294 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9731 0.6736 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 1.9903 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5629 0.0873 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9761 0.7203 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 31 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 26 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 9 25 2 0 0 0 0 10 26 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 28 1 0 0 0 0 24 50 1 0 0 0 0 25 29 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 M END > 68975608 > 1 > 1 160 188 29 32 154 263 262 297 222 251 298 236 274 49 240 250 264 80 19 242 198 322 277 148 217 228 119 192 130 268 182 224 303 163 245 232 218 20 284 323 64 28 10 180 220 204 3 139 72 231 102 279 234 196 194 282 290 91 24 55 287 172 132 202 200 95 190 76 316 114 292 295 223 305 207 227 201 256 315 285 213 84 82 43 237 50 30 15 249 116 174 266 89 275 13 319 136 110 310 208 164 73 254 98 195 320 118 178 265 314 105 185 123 278 272 115 129 205 53 304 203 300 103 199 81 317 62 214 246 162 68 44 186 238 122 25 324 318 169 94 239 321 85 247 283 243 145 291 11 83 106 312 156 269 313 170 191 58 306 257 57 248 143 166 128 286 241 210 226 235 38 146 209 173 281 47 9 137 14 293 71 142 78 216 27 90 181 133 33 36 193 152 161 167 37 260 18 4 184 177 212 79 311 261 233 109 86 270 189 99 120 131 252 60 276 100 138 225 308 56 124 150 63 77 141 54 147 35 273 26 271 165 17 179 127 151 125 42 258 65 229 126 244 168 135 259 215 39 255 280 34 301 107 117 88 23 5 92 253 144 289 7 12 157 75 51 112 134 158 6 307 46 140 183 87 16 96 153 121 296 197 48 267 111 93 22 176 149 206 211 155 52 219 21 230 187 294 309 31 61 97 69 2 59 113 221 175 41 108 45 104 101 40 299 66 8 302 171 70 74 288 67 159 > 40 1 -0.12 10 -0.8 11 0.28 13 0.27 14 0.27 15 0.27 16 -0.24 17 0.81 19 -0.15 2 -0.08 20 -0.09 22 0.44 23 -0.15 24 -0.15 25 0.11 26 0.72 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 0.14 31 0.04 32 -0.15 33 -0.15 34 0.16 4 -0.57 49 0.15 5 -0.02 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.37 56 0.15 57 0.15 6 -0.57 7 -0.81 8 0.05 9 -0.41 > 9 > 11 1 10 donor 1 4 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 acceptor 5 2 31 32 33 34 rings 5 5 9 25 29 30 rings 5 7 11 12 13 14 rings 5 8 16 19 20 21 rings 6 19 21 23 24 27 28 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 041C7BF800000001 > 60.5852 > 55.915 > 10483366 6 18337683030747678996 10556698 54 17321494443219513285 10675989 125 18336558170227871750 11093857 51 18125430067294452633 11297750 10 18056466271760324122 11386260 185 18339624687051921469 11578080 2 17559099992223633818 12166972 35 18130784539309854003 12788726 201 18117282445519655026 13944108 23 18334008415416418069 14117953 113 18339926039000828892 14415360 78 17974837668882484261 14681490 219 18338798914199871959 15081414 286 18410301323774686323 15082195 135 18268137846670556695 15198563 99 18122915230566303532 15210252 30 18335424616204101904 15320295 198 18042954395617420805 15400415 2 17762340619367536077 15439362 3 17834112322537455440 15483637 11 17834397817491895485 15664445 248 18340498866903978732 16988056 13 18409160022189434477 18365409 1 17545043697444224909 19311894 1 17401770722727784366 21133410 127 17754449385907599333 21133410 230 18198320920006712424 21365058 113 18339931428925984863 21641784 216 18123212133244954078 21857420 4 18408323263527928604 21987440 362 17828764280626056781 221357 26 18337952273399165055 23576562 1 18341327877587135791 24771750 20 17901960960399461413 3103668 31 17905045855283354197 3388396 114 18193588647598439572 376196 1 17901101146485086546 4066623 53 18339072679635972324 4353968 344 18196107564814993926 4394409 98 17829915448648161940 53794403 172 18191579973030236917 7164475 11 18195252113917536226 > 662.02 12.49 8.59 1.45 27.33 17.31 -0.11 -10.4 5.99 -10.13 2.7 0.42 -0.25 0.62 > 1431.021 > 369.2 > 2 5 10 $$$$