13258921 -OEChem-04182422003D 56 59 0 0 0 0 0 0 0999 V2000 4.4385 -2.4825 -0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 -0.5449 0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8697 3.0513 0.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5062 0.9230 -0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -1.2973 0.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -1.6448 0.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 0.1457 0.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 -2.2007 -0.1362 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 -3.1074 -0.7018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 -0.1487 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -2.3633 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8856 -0.6225 1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -2.7998 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 -1.1138 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 -1.5941 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -0.3614 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 0.3279 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 -0.7385 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 -1.9832 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 1.5891 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6273 -0.5363 -0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3548 1.7982 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1750 0.7346 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.5849 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4676 1.7576 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6386 0.5302 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3440 3.4093 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9109 1.2501 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 2.9021 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3696 1.6745 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1493 2.8606 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 0.4271 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 0.5178 1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 -3.2509 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -1.9896 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6363 -1.0835 2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 0.2353 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2783 -3.5242 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 -3.2903 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 0.4980 0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -0.2715 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 2.4341 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2902 -1.3474 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3694 -3.1749 -0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9204 -3.9796 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 1.8222 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 -0.3918 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 3.3738 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1561 2.7444 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7280 4.4320 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6470 0.4430 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9971 1.3749 -1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4489 2.1882 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0312 3.8244 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1103 1.6422 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7193 3.7512 -1.0279 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 24 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 16 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 26 30 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 13258921 > 1 > 1 46 92 36 61 21 86 43 69 72 20 37 13 18 28 51 89 29 91 8 80 63 27 76 14 62 6 30 44 41 82 2 94 81 3 50 52 32 47 49 16 25 78 40 26 85 22 17 48 83 23 12 34 57 55 19 35 5 24 54 53 75 4 73 88 95 9 65 45 68 10 7 87 42 77 56 38 15 71 96 66 79 59 58 64 97 74 33 70 90 84 31 60 39 11 93 67 > 39 1 -0.57 10 0.37 11 0.37 12 0.3 13 0.3 14 0.72 15 0.57 16 0.34 17 0.31 19 0.41 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 -0.15 26 -0.15 27 0.28 28 0.28 29 -0.15 3 -0.36 30 -0.15 31 -0.15 4 -0.36 42 0.15 43 0.15 44 0.4 45 0.4 46 0.15 47 0.15 5 -0.84 54 0.15 55 0.15 56 0.15 6 -0.66 7 -0.62 8 -0.62 9 -0.9 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 donor 4 5 7 8 14 cation 6 17 18 20 21 22 23 rings 6 24 25 26 29 30 31 rings 6 5 6 10 11 12 13 rings 6 7 8 14 17 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 00CA50A900000001 > 130.0758 > 50.799 > 10 15 18040435494683968659 10280341 67 18340192103666673304 10454371 7 18272374182544812616 10554248 39 18194666099488894318 10816530 90 18411127061814388416 11408170 253 18058173834081830497 11578821 258 18187359905506337413 11991303 11 16773513390973913598 12013929 29 18055074263726969072 12539765 74 18129949974638352767 12821665 9 18410572933164408807 12895837 130 18410577305504413115 13248334 5 18192147093440289802 13668630 136 14117511052049641935 13690498 29 17702377558123125223 13782708 43 11312058751436857642 14251757 52 18334009497937398432 14394314 77 18410863122704480113 14428016 167 10735891547437807044 14565420 104 17822287968924396362 14931854 50 17917999378111535104 15183329 4 18272091608736690128 15276724 80 18262515879838807956 15347591 1 18410013234633956954 15361156 5 18201151135756171007 15400415 2 18270955739894768331 1577012 14 18333725849570397506 15840311 113 18187085023023999814 16989713 51 17559105699840044487 16992752 21 18197213857742689471 16993089 31 13973677399517714293 16994733 274 18186798110829636976 17686467 74 17894631496378240367 19053607 189 18341885295474902098 1979834 28 13623518053671792802 20058555 10 18409729543400711276 2026 5 12031801244764996044 20691028 202 18263082262262084044 20766409 102 18411704292935046805 20982279 24 12894780515778940149 21033648 29 16153698787438877351 21298829 104 18334581256848080084 21424621 283 18186521016640641810 21585481 151 8213879084931477624 21585482 111 18260546671989067460 23559900 14 18129928053900311651 23569943 247 12030973312635284068 23576562 1 17701807998240928149 255183 313 14273737386681022418 3918712 181 18337664326386936784 3986486 107 18059870454734846300 4073 2 18187086169480185250 4169191 19 18409165489719744925 4258327 124 18411138030822712699 4403749 210 17749111106535731379 445580 37 18272374173991392240 5265222 85 18273213135739590983 54583773 228 18336259133520388719 5718773 13 9583514304985511184 5758199 1 17894348899840280106 5776283 40 18341046410672397281 5937810 71 18130517387337192184 59682541 52 17060346215322673062 6201320 221 13972575504442409532 6328613 192 18410855451622824841 9831232 110 8934462730603295464 99344 41 18410011074692005812 9962374 69 10879989156544257826 9980921 221 16988290763756625433 > 589.58 27.53 3.78 1.15 23.46 0.72 -0.11 26.48 -9.12 -0.6 0.26 -0.14 0.48 -2.2 > 1271.931 > 322.4 > 2 5 10 $$$$