646158 -OEChem-05052411143D 48 51 0 1 0 0 0 0 0999 V2000 5.9272 -1.3216 -0.4166 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 -0.7225 0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 0.4555 -1.6986 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 1.5394 0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 0.9503 -0.1048 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 1.3112 0.2975 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 -3.9190 1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 1.9058 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0547 1.9611 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 3.3311 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 2.9006 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8111 3.7509 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7105 0.3001 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1263 -0.6700 0.4371 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6885 -2.0619 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 0.2861 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 0.7852 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 0.4682 0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 -0.5579 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 -0.8956 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5487 -2.7246 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -2.6760 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 2.7080 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8639 1.2534 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7143 0.2005 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 -4.0053 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 -4.5530 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 1.6403 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6577 2.3978 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4752 0.9790 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 3.4206 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 3.9805 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9818 3.5189 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 2.3281 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 3.5489 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0364 4.8221 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 0.7766 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3364 -0.3091 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 -1.8763 -0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -2.2778 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 -2.1932 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 3.0917 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 3.2714 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 2.8017 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 2.2765 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7891 0.2459 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 -4.5583 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 -5.5491 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 13 2 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 37 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 7 22 1 0 0 0 0 7 27 2 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 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 19 20 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 40 1 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 25 2 0 0 0 0 24 45 1 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 > 646158 > 1 > 1 52 191 305 9 183 180 248 279 149 32 82 310 210 260 66 193 211 259 203 339 39 107 174 336 208 317 227 62 330 286 43 157 225 331 309 81 311 73 192 164 324 189 265 116 185 182 140 254 292 250 50 290 26 256 159 202 223 179 93 231 301 148 59 136 172 100 61 42 98 298 163 67 306 63 257 126 134 138 267 54 239 84 289 295 255 276 64 269 130 264 332 235 92 44 270 38 334 133 212 222 105 160 96 291 72 274 216 178 155 278 108 146 171 132 144 29 237 284 8 253 153 139 129 16 113 261 123 323 60 131 296 337 94 285 19 304 194 294 71 99 101 4 228 103 110 135 85 316 120 177 297 242 20 215 307 109 7 329 173 80 299 14 327 262 197 321 205 91 158 58 338 273 263 46 198 70 175 152 69 117 229 21 238 169 154 12 275 245 147 204 196 322 143 268 2 246 104 315 37 162 76 127 145 240 112 302 90 325 272 122 282 125 199 232 184 11 249 28 141 34 31 219 114 53 195 251 97 230 68 258 27 23 22 209 56 17 220 234 111 187 252 106 47 176 121 224 243 24 206 33 102 281 88 308 89 244 25 40 326 201 207 200 168 328 319 188 36 45 48 313 226 75 15 83 57 35 318 79 118 217 18 283 288 142 74 5 303 214 3 320 10 95 213 51 280 312 293 170 77 119 221 167 30 49 41 150 277 335 128 137 287 314 333 218 181 156 190 340 115 87 6 78 236 271 151 186 300 247 65 166 124 55 233 165 161 241 13 86 266 > 31 1 -0.11 13 0.57 14 0.48 15 -0.14 16 -0.24 17 -0.05 18 0.81 19 0.08 2 -0.43 20 -0.16 21 -0.15 22 0.16 23 0.26 24 -0.16 25 -0.11 26 -0.15 27 0.16 3 -0.57 37 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.73 6 -0.04 7 -0.62 8 0.3 > 8 > 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 7 acceptor 5 1 17 19 24 25 rings 5 6 16 17 19 20 rings 5 8 9 10 11 12 rings 6 7 15 21 22 26 27 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0009DC0E00000001 > 49.413 > 45.875 > 10254770 206 17687173198519589874 10411042 1 17905046203144478627 10675989 125 17694223262132094308 10906281 52 17987530229719656060 11014199 57 18190742131742105716 11101153 10 17827643874683674156 11115154 58 17979335784860731807 11405975 8 18408316709945677184 11991303 11 18260832574923273831 12107183 9 18190732034811991826 12160290 23 18047438323397126183 12293681 160 17702095872629440977 12549972 3 17917131910075121072 12643181 29 18339365155074370198 12788726 201 18263628714872030003 12954195 1 18341043090863188975 13135754 10 17532111512646151363 13690498 29 18196952165194582806 14251757 5 18413106160536156360 14713325 29 18409731793963464059 14790565 3 18122624950922615456 14856354 85 16226346823521072064 15042514 8 18264492952660007547 15064986 266 18411985792794799086 15131766 46 14781552381088493118 15183329 4 18270115696005169644 15230672 131 18263649459991642654 15361156 5 18118416265641330130 15927050 60 18339078177437743399 16628084 112 17544762231706398966 1813 80 17691987259255746319 19301676 85 17766010402444345878 20101258 96 18193842775943310755 20286276 3 18338801238251724812 21033648 29 18263910064730738428 21065198 57 18411135870554538648 21133410 171 17258997278373320878 21307412 95 17915480302594186302 22224240 67 18336551496118108921 23559900 14 18343295960593073408 283562 15 18117270565429143578 3610482 184 17822307794498079164 3759504 43 18410573942502497637 4058900 60 18049729516419060265 4073 2 18410290333644394216 4258327 124 17749400307362029133 44062 13 18410576201993217262 4408954 64 16375839873666614723 4409770 3 18411703210075306683 5104073 3 18334565885455260912 513202 73 18263934400299943379 59755656 520 18337105670745962757 6700243 42 17767445544031647724 7399639 24 17623839537229932136 77188 2 17761775470215876431 79837 15 18410297974048309481 > 526.95 13.2 5.52 1.03 17.97 4.53 0.07 -7.74 0.55 -10.38 -0.47 -0.82 0.32 0.71 > 1138.131 > 293.1 > 2 5 10 $$$$