9809079 -OEChem-04202405583D 76 80 0 0 0 0 0 0 0999 V2000 -5.7556 -4.6323 0.0702 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 2.1645 0.8032 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6994 -1.6464 2.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7365 -2.9167 -2.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 -1.1406 0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6969 -0.3319 -1.5353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 -3.3941 -1.4566 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -2.4910 0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 -0.3636 0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.0137 0.4695 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 0.0834 -0.4144 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6249 2.7792 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0347 3.6047 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6481 1.6700 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4497 4.1608 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0622 2.2292 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4626 3.0564 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 2.1900 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 1.7585 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 1.1580 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8711 -0.1476 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 0.7846 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8063 -1.2324 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 -1.9501 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3298 -1.5642 -0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 0.5962 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4835 0.0601 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0514 0.8105 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7033 1.8189 0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3152 1.6711 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2409 -2.6138 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 -2.9998 1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8229 -1.0612 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3516 0.6541 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -3.3317 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 2.7169 1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3235 1.5565 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0049 2.5727 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0891 -2.3578 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 -2.3130 3.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9313 -2.2488 -2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0573 -0.3727 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6093 3.4608 0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3351 4.4367 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9794 2.9825 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 0.9326 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4006 1.1311 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7309 4.6901 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4727 4.8967 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1211 2.8527 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7723 1.4056 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5438 2.4006 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4528 3.4968 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 1.3505 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 2.9444 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 2.6182 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2648 1.0224 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7284 1.9872 0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0322 -1.0115 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 2.2897 1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4031 -3.5537 2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 -1.0818 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 -0.9330 -2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4654 3.5135 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3601 1.5242 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 3.2632 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1641 -1.8703 4.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 -2.1990 2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7056 -3.3758 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3380 0.5306 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7322 -0.5754 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1557 -1.2126 -2.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2360 -2.6442 -3.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7493 -1.1740 -2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7395 -2.4234 -1.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 -4.2558 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 24 1 0 0 0 0 3 40 1 0 0 0 0 4 31 1 0 0 0 0 4 41 1 0 0 0 0 5 27 2 0 0 0 0 6 34 1 0 0 0 0 6 42 1 0 0 0 0 7 39 1 0 0 0 0 7 76 1 0 0 0 0 8 39 2 0 0 0 0 9 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 10 27 1 0 0 0 0 10 58 1 0 0 0 0 11 26 1 0 0 0 0 11 28 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 32 2 0 0 0 0 25 31 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 60 1 0 0 0 0 31 35 2 0 0 0 0 32 35 1 0 0 0 0 32 61 1 0 0 0 0 33 39 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 37 2 0 0 0 0 36 38 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > 9809079 > 1.2 > 1 20 27 22 28 10 13 14 5 6 21 4 23 29 7 12 9 18 17 24 11 3 19 8 26 25 16 2 15 > 42 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.08 20 -0.14 21 0.17 22 0.44 23 0.05 24 0.08 25 -0.15 26 -0.24 27 0.71 28 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.32 34 0.08 35 0.18 36 -0.15 37 -0.15 38 -0.15 39 0.66 4 -0.36 40 0.28 41 0.28 42 0.28 5 -0.57 58 0.37 59 0.15 6 -0.36 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 7 -0.65 76 0.5 8 -0.57 9 -0.57 > 13.2 > 14 1 10 donor 1 11 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 39 anion 5 11 26 28 29 30 rings 5 2 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 24 25 31 32 35 rings 6 28 29 34 36 37 38 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0095ACB700000001 > 113.276 > 71.199 > 10190206 1 18262222401488268975 10677351 14 18272939362599039284 10835480 77 18413671297050119320 11991303 11 18334856079294450045 12373685 5 18335406964273481778 12758862 11 18343017791961303929 13150687 139 18266176137769475845 13782708 43 18343030999865900850 13811026 1 18342739641668178304 14340393 91 18058153090301308669 150020 25 18272093794933345244 15064986 266 18412544323707180567 15131766 46 14492766738716373031 15361156 5 18335995228558637724 1577012 14 18113614600016175112 16992610 120 18187934936653602957 19301676 85 18269839705495577863 23576562 1 18335977671128620701 25269216 80 17895770602560711706 4073 2 18408606980878182136 44802255 64 18333733486507325649 44880568 143 18262801886438733676 4625314 4 18342176674630392124 4874694 18 18343295947465558792 5265222 85 18410289178340668781 57527295 17 18337655500065386019 6086070 43 17561075929843989249 6698420 124 18199197192061691873 > 819.9 28.24 5.42 1.95 30.62 1.65 -0.27 -16.42 11.72 -12.54 0.8 -1.14 1.43 3.75 > 1748.186 > 462 > 2 5 10 $$$$