51546408 -OEChem-05092417293D 62 65 0 1 0 0 0 0 0999 V2000 -6.7766 0.9460 -0.6479 P 0 0 0 0 0 0 0 0 0 0 0 0 3.2633 -0.3582 1.7530 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 -0.1234 1.9076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 2.4054 1.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 -0.7360 -1.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 0.3131 -0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5081 0.4738 -0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3384 0.0290 0.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4478 2.3541 0.0763 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6751 1.0355 -1.8467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 0.1094 0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2192 -0.9851 -0.2956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5840 -1.2133 0.4120 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3663 0.0906 0.7748 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0352 -0.6175 0.7170 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6411 -2.2746 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 0.6161 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 -2.0858 0.8680 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4475 1.0812 1.5515 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3206 0.6699 -0.3533 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4889 -2.2346 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 1.3035 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 -1.6426 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0976 -0.4969 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -0.4176 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 -3.1085 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 1.3927 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2827 1.6906 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4368 -0.5582 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4025 0.1919 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6169 1.6333 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 0.5162 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 -0.7308 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3543 -1.7034 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0668 -3.1913 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -2.3945 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 1.4432 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0279 -0.1833 2.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -2.2143 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8537 1.1682 2.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 -2.6390 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 -3.0978 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 0.9955 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 1.8751 -0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 1.9989 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8923 -2.4263 -1.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -1.3113 -2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -3.1214 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4878 -2.8975 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -4.1156 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1985 2.3656 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 1.5977 -2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.8064 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 0.8481 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8613 2.5538 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 2.9678 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 -1.4063 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8436 -0.4551 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 1.1924 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2356 2.4063 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2629 0.1564 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1871 2.9635 0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 51546408 > 0.8 > 1 18 22 51 17 30 39 43 21 23 40 29 14 25 50 52 9 53 12 3 32 45 27 46 15 8 38 6 57 19 24 5 28 49 10 4 13 55 26 2 7 33 42 37 47 41 16 11 20 34 48 56 44 35 31 54 36 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0312892800000001 > 84.2358 > 71.243 > 10165383 225 18187365419821377111 106641 1 11169918290280927044 10670039 82 18410570648812019765 10693767 8 17346314843430382798 10835480 77 18271242841500150496 11115154 58 16774080648974743729 11135609 99 12679168449402295452 11578080 2 18194957676371051072 11724838 91 13262684754851274617 12011746 2 18272653449897289880 12236239 1 16559039268124853618 12788726 201 18130507431455086329 12838862 33 18201709666298481648 13224815 77 18340774844343707826 13540713 4 17984132935930751363 13690498 29 17559660919590291583 14068700 675 13973963212237488987 14294032 229 16805594889720349591 14341114 176 11097851900323894068 14931854 50 18059867142655060796 15183329 4 17132112421325207125 15788980 27 17749392624282227130 18608769 82 18337958999840112227 20028762 73 10809353234851559825 20715895 44 18407762542883826124 21033648 29 18268701882907059008 21150785 3 17775845714378974125 21267235 1 8430322342478182414 221357 26 18131349687289628409 22393880 68 18338510966876173514 23559900 14 18201717405027728608 23576562 1 18267861868829621869 3004659 81 14620507935201570879 3009799 131 17988925574193779624 335352 9 18413673521995594364 3633792 109 18272654498233501841 4098825 35 18338796715155147341 4340502 62 14057005992599311689 465052 167 9511455654264211601 474113 269 18265331713056283918 58260988 393 15647329693871982205 59755656 215 18410860936907744804 6086070 43 17774719869974735019 70251023 43 17630337324374526262 > 608.17 16.5 2.37 1.5 15.41 0.9 0.12 -8.24 -6.16 0.69 0.2 0.31 -0.12 1.37 > 1295.737 > 342.5 > 2 5 10 $$$$