40430693 -OEChem-04192422173D 65 69 0 1 0 0 0 0 0999 V2000 -3.3640 1.2740 -1.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -2.3113 1.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3254 3.4659 -0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 2.4020 -2.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 0.1775 1.4785 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 -0.0646 0.1327 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9928 0.5935 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7637 1.1790 2.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 0.8036 2.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 1.4082 3.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7353 1.8056 3.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -0.3054 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 -1.1652 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 0.5858 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9203 -1.4532 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6662 0.2973 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -1.7326 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -0.8452 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 1.8080 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0999 -1.0605 -1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -2.2743 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4575 2.1813 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 -2.8780 1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 -1.0999 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8105 -2.0648 -2.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0173 -3.2786 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -3.1738 -1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 2.5490 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0077 3.3284 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 -3.1305 1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 -2.2455 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0289 -4.2478 -2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 4.2695 -0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 5.2026 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 0.8408 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 1.5269 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6361 -0.1450 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 0.8654 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 2.1349 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 1.1586 2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -0.1551 3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 0.4926 4.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6663 2.1910 4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 1.8629 4.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 2.8046 3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 -0.2047 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 -2.3670 1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 -3.5974 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 -0.4192 -0.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0013 -1.9714 -3.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3866 -4.1286 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -3.2215 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9526 3.1480 -3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0553 3.5049 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 4.2428 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5696 -4.0202 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1399 -2.4503 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 -4.0219 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -5.2213 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -4.3434 -3.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 3.6184 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3764 4.8505 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7805 5.8434 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7616 4.6331 1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5449 5.8344 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 52 1 0 0 0 0 3 28 1 0 0 0 0 3 33 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 47 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 23 48 1 0 0 0 0 24 31 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 32 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > 40430693 > 1 > 1 8 7 10 14 13 12 4 6 3 5 9 11 2 > 36 1 -0.28 12 -0.14 13 -0.14 15 0.08 16 0.14 19 -0.09 2 -0.53 20 -0.15 21 -0.15 22 -0.04 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 0.81 29 0.18 3 -0.43 30 -0.15 31 -0.15 32 0.14 33 0.28 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.45 56 0.15 57 0.15 6 0.56 7 0.27 8 0.27 > 7.2 > 9 1 1 acceptor 1 2 donor 1 4 acceptor 1 5 cation 5 1 14 16 19 22 rings 6 12 14 15 16 17 18 rings 6 13 20 21 25 26 27 rings 6 17 18 23 24 30 31 rings 6 5 7 8 9 10 11 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0268EC6500000001 > 92.7043 > 45.795 > 10369192 42 18057881553515275272 11578080 2 18342186530925923072 11582403 64 16755141513155820320 13140716 1 17395263864960375193 14022347 108 17822580494756948779 14856354 85 17536547990962080824 15219462 58 17127647437364245619 15324884 4 18341316804490974623 15420108 30 17546164568191717901 17974551 9 17773887406581393497 19319366 153 16466708560529425373 20028762 73 16897392286632083463 20600515 1 17970326149504556044 20775438 99 18191844912515039711 20905425 154 17752477922086496029 21304303 282 16256728232857451138 22182313 1 18338504275464832199 23419403 2 18202280273382182051 23557571 272 18334848373099766774 23559900 14 18410302440741126203 244849 19 18130213861908173315 376196 1 17333869484285111017 59755656 520 16401431689734749358 9658208 31 18119801414432935269 > 671.25 7.32 6.05 3.35 5.73 2.97 -1.55 -6.81 -0.4 -3.68 2.87 -3.1 1.25 6.19 > 1479.681 > 363.7 > 2 5 10 $$$$