44505831 -OEChem-05132409253D 73 76 0 1 0 0 0 0 0999 V2000 -0.7588 0.0471 -0.8342 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7468 -1.3004 -6.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1043 2.1261 -6.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 0.6391 0.9579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 0.5134 -4.8138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2326 2.2683 0.7341 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 -2.8525 -0.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 -4.0492 -0.1495 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 1.4778 2.8641 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1294 -4.1877 0.6835 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 1.3691 -2.8990 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1177 1.3410 -1.3399 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3343 1.1463 -3.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 2.3396 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 1.3095 -5.9310 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7074 2.6862 -3.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 -0.7850 -5.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 -1.6007 -3.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9788 1.5228 -6.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -0.8666 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -2.2309 -3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3385 0.6332 -6.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 -2.4091 -1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 -2.1861 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 3.1462 1.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 1.3843 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8985 -3.0653 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 0.4569 3.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 0.6874 5.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 -0.7990 3.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4851 -0.3708 6.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 1.9451 5.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 -1.8396 4.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 -1.6285 5.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -0.1403 7.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 2.1564 7.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1719 1.1157 7.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7287 0.5524 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1355 1.5725 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 0.5320 -2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 2.0949 -3.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 3.3675 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 2.1036 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 2.3014 -5.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9907 3.5128 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5697 2.9688 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 2.5932 -4.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1112 -0.9785 -3.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 -2.3936 -4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 0.6072 -7.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 2.2044 -7.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 -0.4859 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 -0.9771 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 -3.2057 -3.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 -1.6294 -3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 0.3355 -5.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 1.3346 -7.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -0.2487 -7.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2061 -1.4770 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 -3.1444 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 3.5109 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7521 2.6012 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6791 3.9954 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 -2.9456 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 2.2730 -7.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 2.3684 3.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -1.0498 2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2566 2.7998 5.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -2.8201 3.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 -2.4570 6.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 -0.9391 8.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 3.1337 7.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 1.2808 8.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 65 1 0 0 0 0 4 26 2 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 14 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 2 0 0 0 0 9 26 1 0 0 0 0 9 28 1 0 0 0 0 9 66 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 24 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 27 2 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 1 0 0 0 0 30 67 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 36 1 0 0 0 0 32 68 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 M END > 44505831 > 1 > 1 104 2 340 336 212 36 348 333 270 23 46 161 70 298 92 193 28 220 203 221 67 290 259 225 76 55 88 302 305 352 40 248 253 24 264 321 258 319 286 254 135 224 126 357 182 276 45 142 261 329 64 143 97 246 66 195 44 189 174 206 279 80 318 156 65 349 120 213 111 311 123 257 343 317 167 10 43 90 181 133 118 342 313 47 138 358 198 289 323 196 260 112 310 231 293 230 217 223 346 322 68 283 129 307 18 96 53 98 282 256 245 153 87 341 124 197 179 177 324 209 86 42 185 294 314 247 105 295 137 249 277 184 165 131 79 176 275 274 204 19 106 136 271 192 72 78 269 228 356 312 11 347 252 103 190 125 170 95 145 278 149 266 331 34 14 89 355 49 51 280 250 265 121 239 205 344 241 130 268 77 285 300 81 354 363 350 32 187 166 287 102 54 337 56 83 326 202 61 218 186 316 232 200 334 35 219 284 262 69 238 57 91 362 267 5 117 63 299 328 301 335 338 140 147 114 194 351 332 188 21 139 71 208 359 50 361 330 74 12 158 15 82 152 227 216 272 134 109 6 297 234 151 127 148 85 4 304 353 37 99 320 306 169 251 3 296 201 229 141 157 94 119 20 17 178 242 38 325 52 303 237 150 214 222 308 8 22 26 171 146 233 175 128 116 154 168 236 360 291 101 60 84 7 163 364 31 100 41 180 211 75 173 58 160 327 16 25 226 315 110 73 240 281 33 30 191 155 244 107 27 255 39 93 29 243 9 292 345 159 113 144 199 288 115 122 164 162 273 263 235 59 13 132 309 339 207 62 48 210 215 172 108 183 > 41 1 -0.56 10 -0.23 12 0.28 13 0.3 14 0.3 15 0.3 17 0.57 18 0.06 19 0.28 2 -0.57 20 0.46 23 0.26 24 -0.33 25 0.3 26 0.69 27 0.08 28 0.12 3 -0.68 30 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 5 -0.66 6 -0.66 64 0.15 65 0.4 66 0.37 67 0.15 68 0.15 69 0.15 7 0.31 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.42 9 -0.55 > 8.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 9 donor 5 7 8 10 24 27 rings 6 28 29 30 31 33 34 rings 6 29 31 32 35 36 37 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 02A71AE700000001 > 110.2014 > 45.701 > 10190108 129 16024984506094310583 10930396 42 14589157543174916889 11007060 377 15965027089043449261 11135609 187 15526481271124510185 11135926 11 15745189526983634813 12035759 4 15675946721430692183 13811026 1 15674820903170107130 13947920 75 15527043181890791579 14394314 77 15890714323352670877 15183329 4 15529857935731325062 15351339 4 15239371336219197559 15420108 30 15973765887297036997 15849732 13 15447115146019232760 16112460 7 16035958740113975313 16628084 112 15239094156035359275 17627616 140 15456959086597537427 19311894 1 15385464678656825998 20511986 3 15312837438858687570 23559900 14 15098920970722769109 3178227 256 16535865965495681501 3383291 50 15811620997706501243 354706 109 14808712534634413145 3633792 109 15674256746152268136 4015057 19 15672288749572703553 4073 2 15813871714807945353 45266715 3 15963055565721033882 5265222 85 15808809469159273840 6036956 94 15588984272415844472 7226269 152 15675666431722367733 > 708.08 19.3 4.15 1.55 11.1 2.83 -0.27 -8.75 5.55 -0.56 -1.33 -1.57 0.24 0.28 > 1491.246 > 394.1 > 2 5 10 $$$$