53395436 -OEChem-04242415013D 48 51 0 0 0 0 0 0 0999 V2000 3.7929 -2.5691 0.6549 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4214 1.3266 2.4167 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4629 -1.8950 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9188 1.8622 1.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9539 -2.9604 -0.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6109 0.4194 1.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 -1.7751 2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 -1.8280 0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 -0.4207 1.7577 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 1.2343 -0.9622 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 0.5043 -0.9763 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 1.1079 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0338 2.1076 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -0.2572 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -1.4190 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1166 1.3798 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9017 -3.0050 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2224 3.3793 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -2.9424 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3054 2.6516 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 3.6514 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 1.4024 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3551 1.1464 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 0.6947 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -0.0281 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 -1.3885 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5427 0.9090 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 0.7895 -1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 -1.8120 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 0.4855 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 -0.8750 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 -1.8762 3.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 0.6291 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 -2.9493 -2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 -3.9214 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 4.1642 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 -2.0332 -2.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7773 -3.8110 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 2.8644 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 4.6418 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3968 1.9706 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1054 -2.8686 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3018 1.2151 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 0.6453 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6531 -1.2045 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3536 -1.4905 3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -1.3267 4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -2.9307 3.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 13 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 8 15 2 0 0 0 0 9 14 2 3 0 0 0 10 22 1 0 0 0 0 10 28 2 0 0 0 0 11 24 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 21 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 29 2 0 0 0 0 27 30 1 0 0 0 0 27 41 1 0 0 0 0 28 44 1 0 0 0 0 29 31 1 0 0 0 0 29 42 1 0 0 0 0 30 31 2 0 0 0 0 30 43 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 32 47 1 0 0 0 0 32 48 1 0 0 0 0 M END > 53395436 > 1.4 > 1 117 90 5 20 88 86 77 72 101 82 47 114 19 75 25 28 58 34 24 113 71 10 39 67 8 37 54 49 99 96 6 66 65 50 95 62 43 38 104 68 98 63 7 52 60 112 102 51 76 56 53 97 89 111 83 78 110 3 100 118 35 16 106 94 17 91 119 48 103 11 116 109 45 32 85 29 93 55 27 73 79 92 42 22 59 44 61 46 12 70 15 33 69 81 23 18 2 84 107 31 87 57 36 26 30 115 108 80 105 13 14 41 4 9 40 64 21 74 > 41 1 -0.18 10 -0.62 11 -0.62 12 0.09 13 0.08 14 0.36 15 0.6 16 -0.15 17 0.28 18 -0.15 19 0.28 2 -0.19 20 -0.15 21 -0.15 22 0.39 23 0.19 24 0.39 25 0.08 26 0.18 27 -0.15 28 0.47 29 -0.15 3 -0.43 30 -0.15 31 -0.15 32 0.28 33 0.15 36 0.15 39 0.15 4 -0.17 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.22 6 -0.17 7 -0.22 8 -0.51 9 -0.51 > 7.8 > 7 1 4 acceptor 1 9 acceptor 3 10 11 28 cation 6 10 11 22 23 24 28 rings 6 12 13 16 18 20 21 rings 6 25 26 27 29 30 31 rings 6 3 5 8 15 17 19 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 032EBFEC00000001 > 106.4294 > 35.53 > 10254770 206 17182203735271806018 107951 10 17896045343128922595 117089 54 17905614650645924499 11796584 16 18270963423891168302 11991303 11 18191014613204888301 12596602 18 17060062596677688650 12633257 1 17203063983252453987 131258 38 15618874629118710399 13583140 156 17917131871652795976 13690498 29 18411420626458878916 13757389 114 18263082111390467061 14114206 34 17822839970784276205 14659021 117 18263918998282955970 14950920 106 16056603221744823731 15001296 14 18198051685228306462 15250474 111 18263634074985810466 15361156 5 18334870436605625420 15484559 13 13778285043392366692 18603816 31 18191575355766872542 20511986 3 18041553625385252308 20775438 99 17113521079537963947 21703447 108 18195232537192948024 22393880 68 18411696565665824090 23559900 14 18412536600855283560 3610482 184 17750250139988022876 392239 28 12751234792462386122 397830 11 17988064695956126160 4073 2 18040727944240876840 44062 13 18341607092613832919 463206 1 18267864076337816635 484985 159 17845946151648885953 5265222 85 18409738356731267988 531348 171 18338518530350368486 59755656 520 18198343958011340449 613672 6 17976239550756222563 70251023 43 18195522825631908529 7970288 3 18122343746877497823 > 603.87 14.23 3.99 2.04 21.87 0.46 -1.29 4.43 6.48 -6.73 1.17 -1.02 1.25 -0.15 > 1309.458 > 328.9 > 2 5 10 $$$$