71301448 -OEChem-04262400443D 51 53 0 1 0 0 0 0 0999 V2000 0.6958 0.7796 2.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5557 1.6524 -0.4753 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.9869 3.1880 -0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -2.3228 -0.8438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2447 -3.3409 0.2659 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.6545 -1.8167 1.4665 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 1.3999 -0.0916 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 2.0077 -0.2870 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7346 -3.0231 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 -2.8867 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 -3.5209 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0363 -2.4625 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1868 -1.4513 -1.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 -2.5071 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0826 -1.5148 -2.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 -0.8497 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 0.4684 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -1.2211 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 1.4152 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8232 -0.2742 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 1.0439 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2106 0.8836 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 1.8996 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 1.9151 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 2.3768 -1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 2.4077 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9905 2.8693 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 2.8846 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 -2.6721 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -4.0802 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4288 -1.8291 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8526 -3.4569 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -3.5251 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5471 -4.4990 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 -1.8166 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 -0.3998 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 -2.4540 0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -2.9368 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 -1.4872 1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 -1.0500 -3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -2.5284 -3.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 -0.9281 -3.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 -2.2441 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 2.4396 0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8484 -0.5994 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 1.4298 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 1.5626 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 2.3701 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 2.4199 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 3.2407 -2.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 3.2679 -0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 8 1 0 0 0 0 3 8 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 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 2 0 0 0 0 6 16 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 46 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M CHG 2 2 -1 8 1 M END > 71301448 > 0.8 > 1 6 9 13 7 2 3 11 4 8 5 10 12 > 36 1 -0.57 10 0.27 11 0.33 12 0.44 13 0.37 14 0.27 16 0.18 17 0.09 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 0.13 22 0.54 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.52 4 -0.79 43 0.15 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.63 7 -0.55 8 0.91 9 0.37 > 7 > 10 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 5 cation 1 7 donor 3 4 6 12 cation 6 16 17 18 19 20 21 rings 6 23 24 25 26 27 28 rings 6 4 5 9 10 11 12 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 043FF94800000001 > 127.0931 > 50.831 > 107951 10 18193572270413554438 11370993 70 18338523061672734420 11578080 2 18115326513671392231 12173636 292 18047188836878017144 12422481 6 18191562221756174128 12788726 201 17688031229166155820 133893 2 18125462833472950817 14659021 117 17336451412997207480 15163728 17 18115326547556727893 15439362 3 18262799545127740784 15463212 79 17977099381876476352 15664445 248 17766003800551168111 16752209 62 17981038932106869402 167882 2 18410013195682728304 17980427 23 17769937870292547705 18785283 64 18261398784593511193 20600515 1 17620752782788574315 21860390 5 18195529181830260790 22907989 373 17613994522840932942 23419403 2 17751625568488064806 23559900 14 18339920416381749472 23728640 28 17979359990609777746 3027735 51 17557711553523808102 3298306 158 18341054094295029560 3411729 13 18198931187403479419 3493558 16 17481980138612701616 46194498 28 18196646299341457501 5265222 85 18122074362782085324 81228 2 16976170082426198075 9981440 41 18261959668651650931 > 533.71 8.08 5.08 1.86 1.04 2.84 0.9 -10.49 0.71 1.97 0.79 0.26 0.86 -0.4 > 1144.813 > 292.6 > 2 5 10 $$$$