55896691 -OEChem-04242421063D 46 48 0 0 0 0 0 0 0999 V2000 -1.6023 0.2209 1.2320 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8899 -1.2583 -0.8189 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7413 -1.2797 -0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 2.9346 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -2.2500 -0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -1.9713 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 -0.4697 0.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 -0.5289 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 -0.8587 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9957 0.4827 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -1.9640 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -0.8687 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7764 0.0492 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 1.8455 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -3.1189 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1738 -0.4680 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8894 -1.1481 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4459 0.9786 -1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5540 2.7749 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 0.9243 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3557 -1.2087 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -0.5570 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 1.5759 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3346 2.3415 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 0.8353 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9655 -0.5492 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 3.5356 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 -0.1504 2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 -1.4375 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2838 2.1979 1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8885 -2.8399 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6054 -3.9439 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8749 -3.4938 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 0.4120 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 1.5393 -0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 -2.2948 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0538 0.6409 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 3.8360 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8561 3.0651 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5918 1.3397 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0960 0.0915 -0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0632 0.0030 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7781 -1.2830 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 3.2509 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 3.3387 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 4.6190 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 17 2 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 13 18 2 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 19 24 2 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 55896691 > 0.8 > 2 125 128 49 63 42 83 109 23 39 67 116 75 87 54 53 110 101 113 123 126 124 36 86 129 41 21 29 35 121 99 100 96 127 122 34 38 111 30 50 94 115 44 25 77 80 37 13 131 108 105 40 132 134 102 69 79 78 93 114 104 133 26 91 17 55 12 46 8 33 64 89 130 90 95 103 71 92 28 107 43 59 117 66 3 68 98 82 14 5 48 16 76 106 32 51 97 81 88 72 119 62 60 4 57 11 120 9 45 118 31 19 24 112 65 27 52 18 85 70 20 58 61 22 1 47 74 10 6 7 56 15 84 73 > 35 1 -0.08 10 -0.14 11 0.05 12 0.44 13 0.19 14 -0.15 15 0.18 16 0.09 17 0.54 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 -0.15 26 0.28 27 0.28 3 -0.36 30 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 5 -0.57 6 -0.57 7 -0.49 8 0.32 9 -0.14 > 7 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 1 6 9 11 12 rings 6 10 13 14 18 19 24 rings 6 16 20 21 22 23 25 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0354EA7300000002 > 81.453 > 35.522 > 100830 39 18409449189610509239 10554248 39 17703518731333773876 10763959 59 18334018293904086364 11089746 13 18408886222086932578 11991303 11 17489302035887302199 12422481 6 17530969098378961701 13690498 29 17844518011068845127 13782708 43 12319192684996685252 13878862 14 18341316873796513772 13914758 101 18335980896258019898 13941219 33 8935003690096820077 14211702 104 10015587224288533304 14251764 30 9006764394314722925 14556957 393 17275111609151888553 14739800 52 17749660788955139673 14950920 106 13118582735820375453 15064981 113 17346328072398886396 15142383 8 18334012775408817174 15183329 4 18410290281202862657 15461852 350 16487254379088532148 15510800 12 12535042262579826717 15537594 2 11530767041592097936 17780758 139 7853571327826992159 20058555 10 18337111284026365781 20105231 36 11386372500480534464 20281389 69 18334297586615131657 20511986 3 18272361001748974322 20715895 44 18411420566208127744 21033648 29 17531244011109438056 21150785 3 14908175352815422354 21315763 28 18410855481682561315 21859007 373 18187640259216228908 23198884 109 18410852175195728703 23559900 14 18131912650338948730 2748736 6 18409441509724155081 2838139 119 18409166584946675413 335352 9 18412548704863732478 4073 2 18041285482293399714 4144715 1 17969796352519340858 5104073 3 18262805189278829226 5283173 99 18412261740338425739 57724786 102 16588882303141784020 59755656 215 18340211791506217782 6371009 1 18201157655284177728 999808 66 9295285049625117321 > 524.65 21.67 3.28 1 11.08 1.6 0.07 10.28 -3.98 -0.08 -0.33 -1.56 0.07 0.92 > 1116.443 > 297.1 > 2 5 10 $$$$