46920213 -OEChem-04252407283D 41 43 0 0 0 0 0 0 0999 V2000 -5.9372 2.0594 0.1562 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 -3.3398 0.6602 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 -2.3236 -0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5965 -0.8290 -0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 2.5917 0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 0.2907 -0.1398 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7231 2.5932 0.3408 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 2.3266 0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 1.5017 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 0.0013 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 1.0146 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 0.4480 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 0.3277 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 -1.3007 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 1.5212 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 1.0338 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3448 -1.5700 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2661 -0.5376 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 0.7645 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 -1.0157 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4607 1.0043 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 -1.6827 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6811 0.3374 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7758 -1.0061 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 -3.0263 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2312 -1.1847 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -0.5822 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 -0.5244 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 2.0626 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 3.5468 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6925 -2.5846 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 -1.5553 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4170 2.0489 -0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5576 0.8635 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7334 -1.5128 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -3.7822 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 -3.5296 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 -2.3467 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8277 -2.1306 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1039 -0.4004 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2998 -1.3134 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 3 14 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 26 1 0 0 0 0 5 15 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 8 11 2 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 27 1 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 17 2 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > 46920213 > 0.8 > 1 36 41 32 35 43 57 11 6 48 34 19 68 20 16 24 30 10 69 58 45 53 49 70 8 42 71 31 60 5 33 47 7 3 44 27 18 22 13 17 12 62 26 67 61 46 72 2 52 39 51 55 50 15 23 25 4 28 54 14 65 64 40 59 56 21 63 37 38 66 9 29 > 35 1 -0.18 10 0.12 11 0.23 12 -0.15 13 0.05 14 0.08 15 0.71 16 -0.15 17 -0.15 18 0.08 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.15 28 0.37 29 0.15 3 -0.36 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.36 5 -0.57 6 -0.55 7 0.3 8 -0.71 9 -0.24 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 7 8 9 11 12 rings 6 10 14 16 17 18 19 rings 6 13 20 21 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02CBF21500000001 > 87.4026 > 45.673 > 10 15 11384115267290164909 10299344 5 18408608054377334820 10939801 23 18271522096357803932 11456790 92 17774455962178799379 11524674 6 16917065568692421111 117089 54 17899989514803532187 11796584 16 18202568388905560980 12107183 9 18270688562916914449 12166972 35 18410577327064113377 12236239 1 18261112962999289388 12516196 113 18273493477387910096 12592606 108 18342454885621660623 12760667 363 18272086097650057893 12788726 201 18059579031553250432 13402501 40 18413672409251307862 13533116 47 18272086140895318568 13685833 64 18410294730757345553 14251764 18 18272655666411774421 14347332 77 18261950739874006548 14420673 8 18410576175943935959 14429380 56 10015582766296960547 14617045 38 18408044030687714942 15183329 4 18410290311183328339 16628084 112 18043527214097068394 17134984 74 17385442129231473770 17492 89 17979633756188991055 17857418 61 18413107247695268112 1979834 28 17203329979736826886 19958102 18 18261382343337168749 20403669 9 18343587339279098110 21267235 1 18410296943245790657 21279426 13 18338796706512380943 23522609 53 18195277509701195308 23559900 14 18270111452055345912 23569943 247 17823973429353883186 3004659 81 18333448742812420404 335352 9 18412824677407354637 3383291 50 18410008875378970755 3680242 22 18339084783218328770 4073 2 18191587656526237120 439807 62 18334013878429610602 46194498 28 17313103090286803124 465052 167 18273216387741393100 5104073 3 18060702805578083617 559249 180 18341892974686029061 6138700 20 18411136918510760639 7226269 152 17917715673836054561 999808 66 18040727986932249875 > 506.26 19.98 3.18 0.75 1.76 1.15 -0.01 7.26 0.15 1.07 -0.59 -0.06 0.15 -0.73 > 1081.736 > 283.9 > 2 5 10 $$$$