69110452 -OEChem-05082415543D 50 53 0 0 0 0 0 0 0999 V2000 -4.9524 -3.5254 -1.2036 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2233 -2.2798 -1.6875 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9667 -4.4354 -1.2733 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1562 1.7267 -0.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -3.0342 0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 0.0919 -1.9304 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3213 -1.4997 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 0.8652 0.9657 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7615 0.3573 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 1.8391 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2345 1.0361 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 0.4309 2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 1.9683 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 2.5655 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4998 -0.6409 1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4393 -0.4927 1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 0.7037 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 -0.2929 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -0.9533 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 -0.1619 1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 -1.6776 0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -1.0160 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -2.5319 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -2.2011 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5698 -0.6414 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 2.2844 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 3.6093 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 1.5279 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 4.1778 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 2.0964 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9493 3.4213 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6435 -3.3178 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2859 1.3267 2.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 -0.0724 2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 2.6577 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 2.9037 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 3.4439 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 -1.1672 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 1.2370 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -1.7283 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0125 0.7552 2.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 -1.9623 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8262 -0.7535 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9239 -3.4559 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8044 4.2574 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 0.4981 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0168 5.2093 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6012 1.5076 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7952 -0.1505 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9401 3.8639 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 32 1 0 0 0 0 3 32 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 32 1 0 0 0 0 6 25 1 0 0 0 0 6 49 1 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 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 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 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 31 1 0 0 0 0 30 48 1 0 0 0 0 31 50 1 0 0 0 0 M END > 69110452 > 1 > 1 25 39 10 36 45 35 57 50 4 46 20 14 26 29 12 19 28 38 41 31 30 54 53 22 51 42 33 24 47 7 8 21 23 9 34 16 13 5 6 48 32 17 18 52 56 49 55 37 11 40 44 27 15 43 2 3 > 45 1 -0.34 10 -0.33 12 0.4 13 -0.15 14 0.46 15 -0.15 16 -0.14 17 -0.15 18 0.09 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.63 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 1.3 35 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 -0.36 50 0.15 6 -0.65 7 -0.57 8 0.05 9 -0.15 > 8 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 6 7 25 anion 5 8 9 10 11 13 rings 6 16 20 21 22 23 24 rings 6 26 27 28 29 30 31 rings 6 9 11 15 17 18 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041E8AB400000001 > 95.2347 > 50.897 > 10254770 206 17397258340315228954 10985338 8 17247221212170306096 12597179 24 18198628722209475374 12788726 201 18262508321102197979 12954195 1 18409445886738324139 13690498 29 18339088188884502430 13757389 114 18263652774740999077 14040221 310 18342170086503650596 14294032 229 18339365167827078817 14747282 140 13559990637607722894 14790565 3 17973444304330657424 15082195 135 17823423884827011084 15131766 46 13915470319559690742 15297060 5 18127970811608125945 15439362 3 17833270822310610404 15484559 13 14285785500264842036 18681886 176 18188768349303964161 19301676 85 17618798959522938942 19319366 153 16878791470346075456 20775438 99 17407076287644261309 21307412 95 18056214475208166878 21344244 181 17984426226594620991 21703447 108 18124303067965601264 22393880 68 18409449198363824986 22620623 9 18411701001760457489 23536364 44 18190717895768707807 23559900 14 18408884036656149456 244849 19 17631429302655571424 25147074 1 17604140446693990464 3388396 114 17756162424174426260 3610482 184 17895773828334287404 38695281 34 18048028572115597909 44062 13 18412826888967092230 5080951 261 17775278357404433202 5171179 24 18269833288815016184 59025328 239 17409905348005300495 59755656 520 18188208689157633604 70251023 43 18121782991303308833 9658208 31 18269539577228442721 9896288 288 18199473156790728433 > 608.27 13.53 5.06 1.62 21.31 2.14 -0.23 -0.29 6.8 -11.4 1.83 0.01 0.83 -1.07 > 1344.698 > 328 > 2 5 10 $$$$