71625028 -OEChem-04262408203D 82 89 0 1 0 0 0 0 0999 V2000 -2.8830 2.2420 -1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 3.3558 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 2.9809 -0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 2.9797 -0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -2.7561 -0.1540 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.0844 -0.4081 0.5773 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9343 0.0281 -0.6400 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6431 1.4653 -1.0968 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5121 2.0379 -0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6212 -1.8292 0.9643 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4113 -0.3296 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 1.1034 -0.3578 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1979 0.6118 1.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 2.0465 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 -0.9760 -1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 0.1808 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1592 -1.7950 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0667 -2.4334 -1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 -0.6856 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 1.6483 0.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8241 1.4184 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4769 -4.1624 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 -5.0319 -0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 0.7792 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2694 -0.3560 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 1.7716 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8645 -5.1851 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0812 -6.3371 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8426 0.8551 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 4.3071 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4886 1.2899 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 0.3913 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7800 0.5681 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2349 0.6775 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0103 -0.2810 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4660 -0.1719 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5481 -0.0001 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3153 1.5048 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0558 -2.1687 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -1.0567 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 -0.5963 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 1.0420 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 0.3575 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 0.5703 2.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 2.5312 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 2.6030 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -0.8972 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -0.7277 -2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2069 -1.6392 2.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 -2.7582 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 -2.6301 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -3.0646 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 1.6930 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 -4.3088 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -4.5009 0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 -5.0369 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0527 -0.2607 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 0.7844 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8304 -0.9977 1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -4.6869 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5752 -5.2471 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -7.1741 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 -6.6111 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8539 1.0988 0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 5.2340 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8711 4.5513 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1725 4.0865 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 2.9528 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3075 1.3036 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 2.3245 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 -0.6586 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5306 3.0378 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0746 1.6238 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3941 0.2901 2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 0.4759 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5011 1.7386 -1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 -1.3435 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7922 -0.0825 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 0.1028 -2.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1753 -1.2281 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3862 -0.6724 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9404 1.0235 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 30 1 0 0 0 0 3 20 1 0 0 0 0 3 68 1 0 0 0 0 4 26 1 0 0 0 0 4 72 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 17 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 20 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 25 1 0 0 0 0 20 24 1 0 0 0 0 20 53 1 0 0 0 0 21 26 2 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 56 1 0 0 0 0 24 31 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 29 2 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 33 35 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 36 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 36 37 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 37 81 1 0 0 0 0 37 82 1 0 0 0 0 M END > 71625028 > 1.2 > 1 14 13 4 17 8 5 12 11 16 9 6 15 3 7 10 2 > 32 1 -0.36 10 0.27 16 -0.14 17 0.14 18 0.27 19 -0.14 2 -0.56 20 0.28 21 0.08 22 0.37 23 -0.19 25 -0.15 26 0.08 27 -0.2 28 -0.2 29 -0.15 3 -0.68 30 0.28 4 -0.53 5 -0.81 56 0.1 59 0.15 60 0.1 61 0.1 62 0.1 63 0.1 64 0.15 68 0.4 7 0.14 72 0.45 8 0.28 9 0.28 > 10.6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 cation 5 1 7 8 16 21 rings 6 16 19 21 25 26 29 rings 6 32 33 34 35 36 37 rings 6 5 6 7 10 15 18 rings 6 6 7 10 16 17 19 rings 8 6 7 8 9 11 12 13 14 rings > 37 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0444E94400000001 > 150.2472 > 62.788 > 10050765 1 18122343738508810360 10290309 65 18265328409302936214 10940486 97 18190463946799780956 11524674 6 18131350825698503406 12677640 9 18197783413055066283 14444916 359 18340496581939224346 14856354 85 17385729113996758821 14866123 147 18268146633756912583 15183329 4 14706921853254849968 15230672 131 18408885110587831786 15320294 125 18114451306943219550 15439362 3 18049158870301092685 15927050 60 18342453725617000791 16112460 7 18129669587016303002 18603816 31 17632570583051278054 19311894 1 18266171928385761546 20771845 38 18412262822444078627 20775438 99 16759681715380607647 21033648 29 18200864171568657041 21133410 171 17114601766704286362 21133665 82 18337393747689092550 21781055 127 18196678244522786161 22223350 30 17912080852499355600 23516275 137 18118138991401449946 23559900 14 18340481283535254880 249057 3 18408602569731205676 335352 9 18333730221831508197 3383291 50 18412544340058874547 4015057 19 16630234926340079632 4017518 198 18343585135935157774 4073 2 18272086158929314170 44062 13 18337673135047556954 4435113 14 17844833502523955646 45266715 3 18342170029761935711 463206 1 18191586565594156722 5085150 59 18409445856890188426 5265222 85 18410016571875442556 57527306 92 16343710915901113681 58260988 521 18189070797227538347 6371380 46 18343860030810513000 6669772 16 18341895125995698631 70251023 43 17336731783877400407 9896288 288 18270687463547717905 > 732.98 15.85 6.12 1.33 41.9 11.25 -0.04 -6.24 -1.38 -4.24 1.02 0.17 0.04 0.6 > 1618.75 > 389.8 > 2 5 10 $$$$