70679360 -OEChem-03192407113D 60 60 0 1 0 0 0 0 0999 V2000 -4.9372 -2.7693 -0.1568 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 -1.3693 1.6912 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6149 -0.3700 -0.2132 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 0.0878 -1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 1.9226 1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4564 -2.3056 0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8521 -2.7069 -1.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 2.5279 -1.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -4.0895 0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5775 -2.7148 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9734 0.9502 -0.6374 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -0.9214 0.6112 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 3.7924 -0.0153 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 4.3324 -0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 -0.2859 -0.0913 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7458 -1.5082 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -1.4805 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -0.3542 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 3.1806 -0.6656 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4526 1.9660 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6026 -0.8773 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 -2.0577 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -1.4289 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 -0.8515 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -2.0318 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 -1.0610 0.5774 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9498 -1.3985 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 4.1600 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4035 3.4107 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 4.1818 0.5867 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7273 -1.0430 1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4384 -2.3515 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 3.4645 1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 -0.2661 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -1.5781 -1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1764 -2.4293 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 1.0924 -1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 2.8516 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -0.4252 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4161 -2.5286 1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 -1.3218 1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 -0.3805 -1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -2.4864 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5488 -0.2419 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 4.4740 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 4.5061 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 3.6927 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 5.0407 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 5.1789 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3474 -1.8750 2.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8180 -1.1334 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 -0.1119 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5773 -2.9932 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0577 2.4560 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 3.3568 2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 4.0166 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 4.8992 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3117 4.8360 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1889 -2.9325 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 -3.4058 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 9 2 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 20 2 0 0 0 0 6 59 1 0 0 0 0 7 60 1 0 0 0 0 8 29 2 0 0 0 0 10 32 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 12 41 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 13 45 1 0 0 0 0 14 30 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 44 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 M END > 70679360 > 1.2 > 1 32 7 3 42 17 30 21 20 29 38 2 34 15 40 39 35 6 22 4 28 9 33 5 12 25 43 8 36 13 10 11 31 18 27 19 14 41 23 26 37 16 24 > 42 1 1.24 10 -0.57 11 -0.73 12 -0.73 13 -0.73 14 -0.99 15 0.36 16 0.14 17 -0.14 18 0.57 19 0.36 2 -0.34 20 0.57 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.36 27 0.82 29 0.57 3 -0.34 30 0.33 32 0.45 37 0.37 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 45 0.37 5 -0.57 53 0.06 57 0.36 58 0.36 59 0.5 6 -0.77 60 0.5 7 -0.77 8 -0.57 9 -0.7 > 14 > 14 1 10 acceptor 1 11 donor 1 12 donor 1 13 donor 1 14 cation 1 14 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 6 7 9 anion 6 17 21 22 23 24 25 rings > 33 > 4 > 0 > 0 > 0 > 0 > 1 > 16 > 04367B4000000001 > 26.7147 > 71.088 > 10411042 1 18410012164885529950 10675989 125 17833000716746219052 1100329 8 18410015408187621309 12166972 35 18271809085308158338 12645989 146 18340207487247893638 12788726 201 18335998522919496444 13165054 235 13614530670310219882 14068700 675 18409728490911833493 14866123 147 18337675187519717723 15042514 8 18265616490297972668 15927050 60 17905325130799062958 21133410 90 17274813650285718913 21236236 1 18340767023297575116 23559900 14 17314508330123651927 24893992 56 18261110791069696667 3504750 166 18267291054860308706 437815 12 18260829328081530550 469060 322 18338245877278526464 484985 159 18262512585814831797 6086070 43 18189593065108540727 > 607.42 14.29 6.31 1.38 17.13 7.33 0.32 -16.73 2.34 -6.77 0.18 0.13 0.08 -1.06 > 1227.037 > 357.4 > 2 5 10 $$$$