3245409 -OEChem-04232422183D 38 41 0 0 0 0 0 0 0999 V2000 -1.2724 -0.6402 -1.3487 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 2.0452 -0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2017 0.1723 -0.9841 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6797 -1.5894 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 2.5181 -0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -1.4453 -0.9688 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 -0.3630 1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4764 -0.8203 0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 -0.2506 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5576 1.1010 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 0.2255 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 -0.6720 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 -1.1579 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4679 -0.2243 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8675 1.5709 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6504 -0.7019 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0118 -1.7808 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 1.6770 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 0.6598 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8245 -0.5560 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 -1.0055 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2532 -0.0413 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9715 1.1260 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9111 1.2118 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0016 -1.0590 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -1.7336 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 -2.2215 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 2.6302 -0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -2.3397 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6185 -2.4435 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9174 1.0760 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8284 -1.5416 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -0.4351 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4706 1.8184 1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2999 1.9139 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2158 -0.3856 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1895 -0.5883 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6939 -1.9031 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 18 2 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 21 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > 3245409 > 0.8 > 3 67 47 75 11 27 78 76 72 41 57 82 60 15 6 45 63 48 42 28 54 21 73 51 49 69 25 37 9 30 7 62 68 65 32 22 40 23 50 58 14 34 64 74 29 55 31 46 39 81 70 80 5 43 12 33 61 26 66 24 16 59 1 83 44 77 53 17 18 71 35 52 19 56 38 4 13 20 2 8 79 36 10 > 33 1 -0.08 10 0.08 11 0.06 12 -0.18 13 -0.15 14 0.33 15 -0.15 16 0.08 17 0.55 18 0.71 19 -0.15 2 -0.23 20 -0.04 21 0.46 22 -0.15 23 -0.15 24 -0.01 25 0.28 26 0.15 27 0.15 28 0.15 3 -0.28 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 4 -0.36 5 -0.57 6 -0.85 7 -0.34 8 -0.34 9 0.03 > 5 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 3 6 8 21 cation 5 1 7 8 14 21 rings 5 3 20 22 23 24 rings 6 2 9 10 11 12 18 rings 6 9 10 13 15 16 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0031856100000003 > 69.4423 > 50.775 > 100830 39 18337671910961532197 11089746 13 16917345952815912067 11475781 23 16414932837714707201 11796584 16 17703793660232127974 12236239 1 18131351950795129806 12592606 108 18412822503969442335 13167372 99 18342178864572790841 13533116 47 14764083220176564836 13590594 115 18408606959430628601 13914758 101 18131356275884998521 14123256 10 9223227451502997703 14251752 14 18273214196901714545 14251764 18 18344149185431302776 14347424 109 18131346428253255480 14856354 85 14996289128629424603 14933364 13 18260267460469793741 15021287 119 18409167744930626557 15131766 46 15408610477312623696 15142383 8 18409163294600852260 15183329 4 18408597059445744743 15301273 46 17203334395131628670 15461852 350 16128649782491277037 15849732 13 18060136543940638815 18335252 98 11818996262023229249 19489759 90 16200155396254709683 20281389 69 18412262861594123113 20511986 3 17917702543514050418 21054139 6 9007057950971529689 21130935 74 18341047518811304610 21150785 3 10737290138606415190 21267235 1 18409732838262632438 21315763 28 18341048605706652887 21365058 27 14129061400530931689 21521721 280 17386009507248385352 21792934 111 18341601613000850864 21792961 116 17895746302031376646 220451 1 15791726425274610642 23081809 10 18270115837348291415 23522609 53 18191893260271170445 23536379 177 18411981386242827075 23559900 14 18338230599742244201 23569943 247 17604977140166837435 2838139 119 18201999933142280153 29717793 49 18060143145922512158 3004659 81 18113614595552207394 335352 9 18410292523144305174 4073 2 17968662738582521098 4258327 124 11383249981925708442 4463277 17 18409448106735353789 5207 217 9151169857064234237 5381727 24 18343021091650792003 559249 180 18202562908496298839 5758199 1 8646771109772310823 59682541 35 8934709020901572245 59755656 520 17385723612771797043 6299153 45 18270970029334643985 6328613 192 18342740753875200265 7226269 152 17561086904313540403 7495541 125 12468637257382042119 > 479.92 21.47 1.87 0.95 4.8 0.67 0.01 -2.09 -1.86 -0.56 0.17 1.23 -0.09 -0.68 > 1046.577 > 263.9 > 2 5 10 $$$$