60550343 -OEChem-04262402253D 50 53 0 0 0 0 0 0 0999 V2000 6.5140 0.8984 -1.9993 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8686 3.4309 0.4357 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1289 1.9489 0.8491 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0235 -1.8978 2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8458 2.3813 1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 -1.2801 -0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7103 -1.7873 0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9679 1.0977 1.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4767 -2.3751 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -3.1608 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3656 -1.3065 1.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 -2.2394 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0809 -0.4471 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5718 -0.4428 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7896 0.1959 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8748 -1.5971 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -0.9565 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7644 1.5441 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9428 -0.5599 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9562 -0.2226 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 -1.0959 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0119 0.3900 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8926 2.1364 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0708 0.0323 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 0.2411 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 -0.5068 -1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0458 1.3804 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 2.2968 -0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9656 1.9015 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -3.0706 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 -3.7839 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 -3.8421 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 -0.6593 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1192 -1.7992 2.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5957 -2.8713 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 -1.7203 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.1691 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7383 0.2370 0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 -1.0506 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 0.3133 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 -1.4118 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8729 2.1449 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9748 -1.6111 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8825 -0.1135 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -1.6889 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9688 -0.5560 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -0.6512 -2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 0.9878 2.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0836 3.0554 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8161 2.7416 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 3 27 1 0 0 0 0 4 16 2 0 0 0 0 5 29 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 41 1 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 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 13 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 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 26 2 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 23 27 2 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 60550343 > 0.8 > 1 196 189 134 218 120 164 319 259 162 308 137 191 109 82 92 249 318 73 300 250 295 172 292 175 202 139 301 361 239 290 190 336 273 244 209 355 296 184 76 119 254 223 242 97 243 178 363 328 298 339 156 279 317 341 18 217 338 321 288 43 87 311 256 131 58 329 324 261 303 203 54 333 198 185 114 219 364 299 30 125 153 287 214 161 359 284 197 297 72 200 248 81 269 192 347 230 313 258 130 129 19 181 102 274 272 268 270 146 159 152 289 334 322 320 17 206 225 307 277 262 246 302 142 118 59 208 85 132 234 267 193 103 124 271 55 276 108 283 227 304 207 251 358 116 174 15 253 179 70 275 133 138 110 91 293 305 233 264 26 316 343 147 335 145 177 183 285 155 204 332 158 12 216 62 215 160 346 113 182 148 94 331 356 294 167 337 228 98 237 143 291 312 315 194 309 154 221 252 111 176 90 157 362 345 36 163 101 201 40 150 255 340 211 53 11 245 195 128 306 265 266 286 61 50 126 107 282 13 350 51 77 231 99 186 144 349 88 24 188 41 348 115 357 310 180 314 257 64 281 136 89 57 226 127 260 213 33 49 168 44 14 222 241 123 52 4 80 169 220 149 351 247 212 31 342 69 141 323 165 38 140 3 48 238 106 360 71 122 6 224 60 105 232 100 96 39 93 42 46 187 25 27 45 205 240 79 210 84 135 83 7 112 352 104 171 229 170 344 34 47 278 326 37 32 74 327 28 10 23 75 353 35 121 280 354 236 199 63 68 16 173 65 9 330 66 95 166 117 325 8 22 29 86 78 2 21 5 56 20 235 151 67 263 > 35 1 -0.33 12 0.27 13 0.27 14 0.41 15 -0.14 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.12 23 0.19 24 -0.15 25 0.1 26 -0.15 27 0.19 28 0.29 29 0.57 3 -0.19 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 5 -0.57 6 -0.81 7 -0.73 8 -0.55 9 0.3 > 6.8 > 9 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 6 1 8 22 25 28 29 rings 6 15 18 19 23 24 27 rings 6 17 20 21 22 25 26 rings 6 6 9 10 11 12 13 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039BECC700000001 > 64.9104 > 45.69 > 10 15 15502376742265103438 10280341 67 18338504283659686469 10319926 262 12685079355082829438 10369192 42 18343019987269067823 10981352 41 7925627787466312520 11135609 201 18333724720004321051 11963148 33 10591504784264070524 1200032 147 18186802474474179466 12124843 1 15769776883651060756 12760667 363 11312058755589582031 12895836 83 18343299284217661823 12895837 130 18267866262469960398 1361 87 13398340347602122660 13627167 48 17703514294427251481 13782708 43 7997978972673045676 13885169 86 18113344140749766605 14150022 121 17896326986047610779 14394314 77 18336830801873084725 14428016 167 9295022253788900104 14556957 393 15410348748654667696 14931854 50 15051740793688313854 15183329 4 15985106284706677015 15188451 53 8646769984601928311 15320295 40 12324247200616846267 15519825 34 14057294150571873121 15685185 35 18114753757780717748 16126227 98 18409167740324442107 16993089 31 13686000061163100437 16994733 274 18335701611946680601 18393751 57 17385445414823497419 19302320 297 17385730235769876620 19438510 23 18260546740528624450 19841028 212 10231743492458656213 2026 5 8502365625875997953 20567600 234 15864366726812022143 21033648 29 18187372051488629030 21298829 104 18410292527518614332 21304304 249 8934998187516227241 21307412 95 13110956557376995621 21424621 283 18410013221600445911 21774942 28 18341892992203768160 23559900 14 14620215490768318027 25269216 80 17346022481655426311 255183 313 14923945673920596307 2748736 6 18259704514690442748 3004659 81 11815889068064871539 3014063 24 9655575201599984581 32027 91 9654989171193850503 3472631 163 18409731789726330910 3918712 181 18339354180742144113 392239 28 15791740706689709231 406291 66 9655576314049794669 4098825 35 18202002101304277558 44249763 50 17916854850641255398 445580 204 18410572902993856836 474113 269 8070026641347559961 5385378 56 17749382647137009138 543368 44 18409162204517669167 563151 74 17240480282293898450 5718773 13 8790884081866568285 5758199 1 18260831492871161059 5911458 16 18334860523610187781 5937810 71 17632305562068300929 59682541 52 17346607340052401206 6201320 82 18126297556848557656 636775 72 18340480196723698280 6712543 237 14345798244952507089 7970288 3 10087642602402788020 96874 4 10087639286556329133 9689198 14 18343872100011187567 9980921 177 18335966603345019762 > 559.43 24.06 3.1 1.61 2.91 0.39 0.14 24.91 0.56 1.7 -0.65 -2.13 -0.26 -0.85 > 1194.494 > 313.3 > 2 5 10 $$$$