2136888 -OEChem-04162408493D 57 61 0 0 0 0 0 0 0999 V2000 3.1920 -3.5185 1.4648 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3175 0.7821 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5916 3.2112 -0.6518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6235 -0.4655 0.8648 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 3.0868 -0.7596 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 2.9024 -0.7372 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 0.4373 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 1.6881 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 1.0210 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 2.0000 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7046 -0.1215 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9963 -1.7393 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 1.7072 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0241 0.1649 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2963 2.6157 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6836 1.1573 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -2.7923 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 1.0904 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6399 2.3103 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9014 -0.2247 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7724 2.0057 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 -0.7486 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2613 0.1048 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 -3.6330 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -2.9104 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0553 1.4819 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -2.2263 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 -4.6085 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -3.8859 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6439 -0.4328 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -4.7348 -1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9825 0.1111 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 4.1639 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -0.8627 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1819 -2.0873 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -1.6503 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -0.7696 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0187 3.5683 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 -0.9036 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 3.0816 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 -2.2969 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8829 2.1606 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 -2.7526 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 -2.6191 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0501 -2.4750 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -5.2695 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 -3.9892 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9638 -0.9723 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6911 -1.1030 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3719 0.3677 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 -5.4952 -2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 0.7242 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5120 -0.8577 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0213 -0.0585 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7659 4.8051 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 3.6603 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 4.7882 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 18 1 0 0 0 0 2 32 1 0 0 0 0 3 19 1 0 0 0 0 3 33 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 30 1 0 0 0 0 24 28 2 0 0 0 0 25 29 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 31 1 0 0 0 0 28 46 1 0 0 0 0 29 31 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 2136888 > 0.8 > 1 33 52 36 58 20 13 59 38 49 26 46 21 15 56 51 10 3 32 42 47 30 57 4 24 25 11 50 48 12 45 44 31 23 55 28 53 5 35 40 54 27 14 7 17 8 6 34 43 29 39 41 22 37 9 2 18 19 16 > 43 1 -0.19 10 0.35 11 -0.05 12 0.51 13 0.35 14 -0.15 15 -0.15 16 0.09 17 -0.14 18 0.08 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 -0.14 23 -0.14 24 0.19 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.36 30 0.14 31 -0.15 32 0.28 33 0.28 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.45 51 0.15 6 -0.45 7 0.1 8 0.09 9 0.03 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 20 21 22 23 26 rings 6 17 24 25 28 29 31 rings 6 4 7 8 9 10 11 rings 6 7 8 14 15 18 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00209B3800000001 > 146.7566 > 52.09 > 10050765 1 18192712246690256305 10190206 1 18053088803387865990 10906281 52 18041859375528052785 11014199 57 17764872394554047040 11135926 11 18410566302140858741 11136131 41 18262224612637570442 11181472 205 18269557149158513945 11421498 54 17917436388970866321 11445158 3 17678457695925172621 11488393 25 18339375049671451746 11513181 2 18273495667995909255 11719270 70 18411414029515745097 11963148 33 18333725849581532139 12788726 201 17689702478714969802 1361 2 18336548316955833088 13692114 37 18268700782947512579 14028597 1 17632027372551225961 14040221 310 17123389158159215068 14790565 3 18267021837265976053 14863182 85 18408327678606271038 15274700 242 18120350289561983576 15927050 60 18268710683385290942 16728300 4 17679555893640589194 17909252 39 18197221343158022834 18681886 176 18337667628652278648 1979834 28 18270950254994321195 20028762 73 18412262861087545628 21197605 99 18335144249603442507 21344244 181 18201174229668065334 21344244 246 18269847411189770342 21521721 280 18268717275827911065 23559900 14 18121490259629051057 25019877 29 18337955709230480476 3411729 13 18409449176504334131 38695281 34 18340769329178308279 4017518 198 18270130123295787030 4280585 95 17688866437033920530 4461854 278 18051992590991987275 46194498 28 18194681471482534895 5265222 85 18194412314340258252 59755656 215 18261115153395323235 6669772 16 18342746247385824558 6700243 42 16620414857918935870 9658208 31 18055631974284272856 > 645.17 13.98 6.21 1.04 18.62 5.98 -0.01 -6.31 0.99 -8.09 -1.82 -0.56 0.81 -0.11 > 1432.49 > 349.6 > 2 5 10 $$$$