8636027 -OEChem-04232416333D 47 49 0 1 0 0 0 0 0999 V2000 -6.2995 -3.2274 0.7722 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 1.8273 0.7558 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 -2.2609 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 1.9421 -0.5662 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4668 0.1847 0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 -0.6359 -0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 2.0085 -0.5361 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5715 1.4688 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3264 0.7076 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 2.5892 -1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0856 1.3741 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 -0.4901 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5358 0.6883 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 2.3820 0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 0.3076 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3377 -1.7069 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 -0.5285 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 -1.7261 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 -0.3131 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 -1.9082 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 -0.5611 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 0.2136 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -2.8903 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -0.2536 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 0.5209 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7843 0.2874 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 2.7423 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 2.8823 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 1.3542 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 0.4874 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 2.1755 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8392 1.9206 -2.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 3.5611 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1907 2.7345 -1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 -0.5180 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0133 1.6146 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 3.3848 1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 -2.6323 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0885 -0.5283 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 -0.9847 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1856 0.3939 -2.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 -3.1292 -0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 -3.8170 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 -2.4796 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6691 -0.4361 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5992 0.9418 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 0.5265 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 15 2 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 2 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 17 2 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 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 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M CHG 1 4 1 M END > 8636027 > 0.8 > 1 321 131 208 105 258 252 317 256 45 175 315 282 166 322 165 240 2 218 8 212 22 160 82 46 63 320 53 292 140 299 167 112 168 314 114 235 130 319 163 108 104 145 75 229 153 190 293 310 288 162 213 54 227 211 261 80 195 283 43 26 253 141 135 23 21 245 138 304 123 176 98 223 307 178 146 181 139 279 27 257 291 225 69 309 226 255 242 34 20 92 206 31 201 244 70 184 59 199 196 289 113 285 233 198 298 137 36 214 259 48 238 243 66 49 205 232 81 116 303 133 249 203 194 128 155 270 170 260 30 37 67 191 202 186 265 24 311 122 216 222 83 44 88 64 35 41 38 144 266 134 10 183 60 248 247 6 71 42 312 90 187 7 302 117 188 120 275 179 164 171 103 72 207 74 101 154 58 173 224 19 121 215 50 316 251 40 197 68 161 246 73 111 129 295 281 230 241 47 209 106 87 297 156 277 97 95 62 32 125 236 102 4 100 14 84 79 158 308 192 271 185 200 276 78 287 65 148 193 300 39 264 17 254 301 109 221 29 278 136 5 13 296 85 124 217 159 237 219 61 119 110 127 99 182 231 169 57 86 269 273 210 250 239 143 25 267 52 147 262 151 76 3 204 290 77 150 15 18 177 28 274 180 94 305 318 157 268 89 152 132 11 286 306 220 9 107 96 12 126 55 189 51 91 294 234 280 172 33 228 93 272 56 313 284 174 142 263 115 149 16 118 > 37 1 -0.18 11 0.05 12 -0.15 13 -0.15 14 -0.11 15 0.44 16 -0.15 17 -0.15 18 0.18 19 0.12 2 -0.08 20 0.57 21 -0.15 22 -0.15 23 0.06 24 -0.15 25 -0.15 26 -0.15 28 0.45 29 0.45 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.91 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.24 7 0.65 8 0.68 9 -0.14 > 7 > 6 1 3 acceptor 1 4 cation 1 4 donor 5 2 5 11 14 15 rings 6 19 21 22 24 25 26 rings 6 9 12 13 16 17 18 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0083C67B00000001 > 94.954 > 30.447 > 10290309 65 18270120102620919655 10591671 39 18410864265639300534 10595046 47 17894348869696543484 11135609 149 13841644581210051402 11488393 25 16915677877908275302 11646440 116 17704355489615348768 11963148 33 18410568492343064578 12166972 35 18040719182075817140 12730499 353 17632859712171314958 12778500 126 13254811118067774126 13402501 40 18412829105471176715 1361 4 18187363233652044538 13631057 29 18408320008385523987 13673619 4 18339364171268019817 14251751 18 18408039615334539205 14617045 38 18343025480257867239 14840074 17 16917064443173872021 15064986 96 17274279279223746895 15081414 286 18059860536847783326 15361156 5 18187653552619914501 15537594 2 17775279448003879934 15927050 60 17481700171839443664 17780758 139 18059859467939068721 18608769 82 18340207487426753987 21033650 10 17315933065248938036 21054139 6 17821725039854603834 21344244 181 17059792044108715582 21521721 280 17846776356354030416 21623969 137 18201720656370731714 21781051 124 18271814506427518534 22149856 69 18201454544428742539 23402539 116 17095521747330138276 23522609 53 18118434849733445493 23559900 14 18340758304467128345 23569917 315 18339932528892001222 3178227 256 18060135462410603722 32027 91 17760927342396779214 329604 57 18334016120101715924 3737641 26 17703237195774028686 4073 2 18339644430125257985 4325135 7 18187086143730765436 439807 62 18186800292646577915 46194498 28 18259990396140218645 484989 97 18341901826998683048 5104073 3 17915459398418234866 59755656 215 18272371970768354998 6700243 42 18194710105813337868 7495541 125 18407758149079995760 8863177 126 18268147733288912195 9862886 166 18186523232527086555 > 519.97 18.29 3.1 1.24 0.79 1.06 -0.18 6.64 1.37 3.77 -0.46 -0.3 -0.29 2.09 > 1090.984 > 295.8 > 2 5 10 $$$$