134906 -OEChem-12282205173D 47 49 0 1 0 0 0 0 0999 V2000 0.4831 0.1739 2.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 -2.1299 -1.1518 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 -3.9732 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -0.4582 -0.1456 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2156 -0.6926 1.3597 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 2.7422 0.8684 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 -2.2306 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 -1.8431 0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5685 -1.3943 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0401 -0.1909 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 1.8426 0.3478 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0851 0.2372 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 -1.6908 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2048 2.2956 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 0.4481 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0052 -2.7589 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6947 0.5905 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 1.4163 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8047 1.4124 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 1.7685 -1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4442 2.1712 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 0.3149 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 1.7278 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 -0.4972 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9663 0.9155 -1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 -0.1969 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.1515 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 -3.2882 -0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 -2.0022 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7865 1.8633 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 -0.1653 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2443 -2.5119 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 2.3158 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 3.3312 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8952 -0.6442 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 0.2918 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6131 1.7268 0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 2.3752 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 3.6935 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 2.4864 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 3.0899 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 0.0744 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 2.5904 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -1.3626 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4541 1.1486 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 -2.7569 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 -0.8294 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 1 0 0 0 0 2 46 1 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 12 19 2 0 0 0 0 13 32 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 47 1 0 0 0 0 M END > 134906 > 1 > 1 226 104 411 512 9 284 20 207 266 289 182 206 357 213 180 397 423 196 508 471 533 511 93 35 459 431 30 458 337 343 197 21 3 97 106 344 172 181 390 136 218 537 142 204 65 169 336 525 81 466 134 216 58 351 278 128 67 154 149 8 492 14 473 63 85 211 24 300 25 186 155 406 198 250 26 71 192 404 440 48 64 13 168 19 44 210 23 22 54 176 531 355 138 234 361 56 12 117 16 174 31 75 40 45 105 78 195 408 43 462 52 94 114 465 190 113 157 165 29 532 392 286 109 74 476 225 111 47 73 33 10 439 252 46 227 434 103 141 285 49 130 303 42 145 438 4 83 76 220 18 188 82 92 470 414 288 402 413 178 34 287 2 173 184 405 231 177 60 367 133 101 80 147 > 40 1 -0.57 11 0.33 12 -0.15 13 -0.3 14 0.14 15 0.57 16 0.66 17 -0.15 18 -0.14 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 31 0.37 32 0.15 35 0.27 36 0.15 37 0.15 38 0.15 39 0.36 4 -0.73 40 0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.5 47 0.15 5 0.03 6 -0.99 7 0.18 8 0.36 9 -0.18 > 8 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 2 3 16 anion 5 5 9 10 12 13 rings 6 10 12 17 19 20 21 rings 6 18 22 23 24 25 26 rings > 26 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 00020EFA00000001 > 48.5783 > 61.049 > 10165383 225 18341065098465244897 10759866 29 17967811635415632120 11112241 14 17130686440168477112 11595378 159 16153706483745510798 12403259 226 17909829069881668347 12422481 6 17895191052521553700 12596602 18 15502383373441270789 12788726 201 18059307508570061584 13402501 40 18409166606273812453 13642711 20 18270686346492114358 13726171 33 18261690245633688988 14251751 93 18338789138906884875 14251752 14 18259702286161266884 14251757 17 18338520737646807070 14251757 5 18193287497039051772 14508225 48 17405711376486126798 14713325 29 18261401069869482081 1601671 61 18409445878085222576 16112460 7 17624702250221046697 17349148 13 17346611802001103920 18186145 218 18130223882177631784 19591789 44 18339922748137618482 20511986 3 13758076234074249404 21033648 29 18340760550529081592 21279426 13 18341057320126660134 23559900 14 18266456499775241218 3298306 158 18412259527987462006 350125 39 18269557298806798235 4098825 35 17603590725514068956 508706 21 18408886273758688751 5265222 85 18191601928908342556 59755656 215 18412544336449637951 633830 44 17632580495408522288 7226269 152 17988921197922831368 7399639 24 16833176404832217928 81228 2 17119165426483423651 > 502.52 10.73 3.33 1.47 3.54 1.83 0.02 -4.2 1.63 -0.3 0.48 -0.26 -0.36 1.24 > 1084.198 > 275.4 > 2 5 10 $$$$