69998625 -OEChem-05042414043D 64 67 0 0 0 0 0 0 0999 V2000 -5.3092 2.5293 -2.0714 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 3.0324 0.0374 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 0.9524 -0.5951 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -2.2552 0.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 3.5246 1.4307 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 -3.1502 1.4832 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -3.2355 -1.6732 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.1298 1.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 0.8649 0.7006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 1.9721 -0.2808 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.3821 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8352 -2.8576 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 -2.9506 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1006 -2.5530 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -2.6435 2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 -2.7770 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2695 -2.8946 2.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 -2.5087 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -2.0237 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -1.2272 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4122 -2.3026 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 -3.4865 -2.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 -3.0473 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 1.1556 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 2.4142 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 2.6974 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 3.4405 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 2.0166 -0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 3.1806 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6913 1.8877 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2673 1.2102 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 2.8668 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 2.1041 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6551 1.2539 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7721 2.9105 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8914 2.1517 -0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6067 -1.2887 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -3.9376 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -2.3676 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 -2.5292 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -4.0375 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9587 -2.9632 -0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -1.4662 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9578 -1.5611 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 -3.1211 3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -2.3575 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -3.8705 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1292 -3.3162 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4482 -1.8237 2.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2399 -3.3810 3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 -1.6938 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -1.2516 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3343 -1.9497 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 -4.0711 -3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 0.2798 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4238 -3.2772 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 4.4462 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 1.3283 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 3.9650 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7450 1.6327 0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 0.5415 -1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 3.5197 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 0.6199 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 3.5790 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 26 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 22 2 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 8 55 1 0 0 0 0 9 24 1 0 0 0 0 9 30 2 0 0 0 0 10 26 1 0 0 0 0 10 28 1 0 0 0 0 10 58 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 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 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 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 34 1 0 0 0 0 31 61 1 0 0 0 0 32 35 2 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > 69998625 > 1.2 > 1 37 75 24 31 65 63 9 39 46 67 4 43 82 2 20 19 17 79 50 68 44 72 73 52 11 27 3 38 69 56 81 77 78 57 22 25 18 70 14 47 33 8 34 58 74 30 23 42 15 32 5 13 64 59 51 80 40 45 28 10 16 71 61 12 26 66 48 62 55 6 36 21 76 49 53 41 7 83 60 54 29 35 > 45 1 -0.34 10 -0.55 14 0.27 15 0.27 16 0.28 17 0.27 18 0.39 19 -0.14 2 -0.34 20 0.51 21 -0.15 22 0.16 23 -0.15 24 0.41 25 0.09 26 0.54 27 -0.15 28 0.12 29 -0.15 3 -0.34 30 0.16 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 1.16 4 -0.36 5 -0.57 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.62 8 -0.87 9 -0.62 > 11.2 > 12 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 1 8 cation 1 8 donor 1 9 acceptor 6 28 31 32 33 34 35 rings 6 6 11 12 13 14 15 rings 6 7 18 19 21 22 23 rings 6 9 24 25 27 29 30 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 042C182100000001 > 99.9606 > 60.946 > 10049733 57 18411147930764917755 10316853 100 18191590753213306089 10864689 126 17833548994974195127 11513181 2 18201434817612823471 12156800 1 18044963343807469132 12522641 33 18187630386125912061 13751561 76 18271539640787706983 14020679 6 17764610719677595737 14725015 67 17831566587972366536 14840074 17 17977672235728823322 15264996 44 18196677265565337487 15276724 80 17905328778107525220 15406563 190 17973426982632555873 15484559 13 17545304299222073181 15968369 153 18201427090934417296 16067689 134 17190381898622348589 16112460 7 18341905043702679337 17852330 162 18193018100571221044 20764821 26 18412825759580701438 20775438 99 18270380703591906454 5081480 168 17702128927119594510 5171179 24 18413113879009280975 5309563 4 17687180203019509219 53794403 172 18410572851602358532 > 682.4 12.41 6.78 1.78 2.59 0.45 0.02 -3.14 0.73 0.45 -0.6 1.14 1.35 5.68 > 1464.62 > 376.8 > 2 5 10 $$$$