9816447 -OEChem-03282414003D 32 35 0 1 0 0 0 0 0999 V2000 0.3726 -1.4838 0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 0.4602 0.0296 N 0 0 1 0 0 0 0 0 0 0 0 0 2.6730 1.3760 0.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9656 0.6079 0.1953 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7861 -0.8775 0.5956 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2505 1.1427 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2963 0.7591 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 0.6339 -1.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 1.3863 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 -1.7135 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3231 -0.9677 0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 0.6476 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 -0.7176 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -1.3532 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8142 0.7247 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -0.6250 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6799 -0.9529 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3341 0.9302 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 2.2297 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 0.0062 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 1.7468 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 1.5615 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 -0.1736 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 1.5198 1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 2.3872 0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -2.6636 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 -1.9963 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1261 -1.4707 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 -1.0431 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -2.4154 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 1.3395 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 -1.0995 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 M END > 9816447 > 0.6 > 1 4 3 2 > 16 1 -0.36 11 0.27 12 0.17 13 0.08 14 -0.15 15 0.16 16 -0.15 2 -0.81 3 -0.62 30 0.15 31 0.15 32 0.15 5 0.28 6 0.27 8 0.27 9 0.14 > 1.4 > 6 1 1 acceptor 1 2 cation 1 3 acceptor 6 1 4 5 9 12 13 rings 6 3 12 13 14 15 16 rings 8 2 4 5 6 7 8 10 11 rings > 16 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0095C97F00000001 > 54.3608 > 30.507 > 10608611 8 18409444804085117488 10967382 1 18412547600186809538 11132069 177 18408881871232119456 11471102 20 18413668002609184356 12032990 46 18412552019613127122 12173636 292 18340207388800625485 12403814 3 17749112192618643917 12932764 1 17749388131160840578 13024252 1 14707211015710875489 13296908 3 18413110567320041506 13581323 91 17603586335176563082 13897977 150 18411417332271729608 14144814 61 18341614789416741064 14325111 11 18411420617879539104 14614273 12 18113612374569104615 15196674 1 18411703196610090794 15219456 202 18409447007228935730 15309172 13 18272940422601327763 15536298 74 18273217504232254256 15775835 57 17967813808141556635 16945 1 18265045847335060899 17357779 13 18048302638310763447 17844478 74 18114470010792050889 18186145 218 18336549322183525428 19422 9 17846501408883466853 19868273 293 17385714777580586719 200 152 17988917877306378247 20201158 50 18412545388252271750 20645477 70 18272929375787135342 21267235 1 18341062864528772042 21501502 16 18410857689369331706 2334 1 18339079405702645554 23402539 116 18201712921456391596 23402655 69 18272084959452231900 23463225 33 18410577279781718410 23557571 272 17821728334073505077 23559900 14 18411980231418902890 25 1 18192423070340792245 2748010 2 18339642351387375842 2871803 45 18261385710987725803 474 4 16126660843403270176 5104073 3 18412266138068569458 528886 8 18342736299656043122 6333449 129 18408039623956063839 69090 78 18411696604030671607 7364860 26 18194969779652123080 77492 1 16773797004216458824 8809292 202 18334863852252040338 9709674 26 18412552028382851502 > 313.44 6.29 1.66 0.97 2.96 0.28 0.24 0.17 0.59 -0.04 -0.14 -0.57 -0.21 0.45 > 698.119 > 165.4 > 2 5 10 $$$$