69608177 -OEChem-04262422073D 49 52 0 0 0 0 0 0 0999 V2000 -3.0327 -2.0102 -1.1983 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.5229 0.5740 -2.7584 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9114 -0.2068 1.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6021 -0.9109 0.6802 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9157 -3.2282 0.3675 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9461 -4.0590 -0.6296 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5162 3.7771 -0.6379 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2051 -0.7365 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5582 -0.3926 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3864 1.1283 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 1.1124 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6352 -1.3787 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 0.0773 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -1.9780 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0169 -1.2066 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7179 0.2495 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6383 -1.6924 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0042 0.8447 -0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8547 1.3661 1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 -0.3494 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -2.7833 -0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3064 0.8304 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1568 1.3520 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 0.0925 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3827 1.0840 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8876 1.4496 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -4.2068 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2377 1.7063 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 2.5099 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7281 2.9971 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8343 3.9882 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 1.7191 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3536 1.6093 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 -0.2023 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 -2.0044 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 0.5807 2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 0.8787 2.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1737 0.6471 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6942 1.5746 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 0.3094 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 -2.6769 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9950 1.5491 1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 -0.5926 0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3964 1.0729 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -5.2209 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9208 0.9123 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 2.4048 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 3.2205 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1666 5.0116 -0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 14 2 0 0 0 0 5 27 1 0 0 0 0 6 21 1 0 0 0 0 6 27 2 0 0 0 0 7 29 1 0 0 0 0 7 31 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 16 37 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 3 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 29 2 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 30 31 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 69608177 > 1.2 > 1 47 82 72 46 59 38 22 75 29 7 96 84 88 13 57 54 73 66 5 69 94 100 53 58 23 102 93 24 78 41 33 15 76 60 99 48 89 35 34 83 30 98 64 104 68 3 97 36 56 21 27 90 39 106 14 62 81 63 10 87 17 50 43 91 65 103 31 12 4 9 77 49 67 80 105 26 86 71 20 92 8 55 52 40 37 25 32 85 44 70 19 11 6 28 51 101 2 74 18 42 16 79 95 45 61 > 47 1 -0.18 10 0.42 11 -0.14 12 -0.15 13 -0.15 14 0.41 15 0.18 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.18 21 0.16 22 0.19 23 -0.15 24 -0.18 25 -0.15 26 0.03 27 0.47 28 -0.15 29 0.16 3 -0.36 30 -0.15 31 0.16 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 6 -0.62 7 -0.62 8 0.1 9 0.08 > 7 > 9 1 3 acceptor 1 4 donor 1 7 acceptor 3 4 5 14 cation 3 5 6 27 cation 6 11 18 19 22 23 25 rings 6 5 6 14 17 21 27 rings 6 7 26 28 29 30 31 rings 6 8 9 12 13 15 16 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 042622F100000001 > 110.8468 > 45.81 > 10411042 1 17834119646427528786 10673678 19 18411989061133217614 10835480 77 18408609162410397155 11101153 10 18340491050322274665 11135609 127 18411415112058402826 11135609 187 18341049739467009226 11297010 23 18272942613994583038 11443803 9 17275098445609193326 11621639 208 17900250906497414180 11828042 200 17843106272583221039 12144603 126 17989213608293044321 13150687 139 17988375819071138206 13248334 5 18338520721538914330 14117953 113 18411427220273441020 14415360 78 18196924698847985092 14598715 104 17022894632745617349 14904525 67 18043242454177862325 14931854 50 17774453771445128512 15183329 4 17274816923129411935 15198563 99 17335625697166943350 15276724 80 18339077086716049557 15684393 108 18342164584740494975 15840311 113 18409455760551705013 15890870 6 18339085990758454984 15968369 153 17894627024758370709 16994733 274 18114740537670524465 18335252 114 18412546505692829068 20157964 124 18410859828474061250 20554085 129 16660366969637616272 20715895 44 18338241565796362880 21033648 29 17385728032345852454 21150785 3 17846494820994303185 21298829 104 18337956796020846332 21344244 181 11887951055712166260 21781055 127 15069188857989531946 23081809 10 17703508780016063259 23516275 100 18186517722275132748 23522609 53 17559414486882340985 23569914 2 17171200050502018973 23569943 247 9511468805834705445 306946 40 17240470409108375861 3534868 343 17773042955955083010 397830 11 18114198461859535883 4073 2 18408045130479327339 4169191 19 18411423916826269137 4258327 124 18342178894901098211 44249763 50 17458630025670722491 5470011 282 18340760469689139447 57634706 306 18260264165824072882 6058803 2 17342394989935015187 6327066 14 18338521971331367952 6898599 12 18200594829499952383 70634741 139 18338518651348392443 > 606.77 25.97 4.6 1.42 22.46 1.62 -0.22 -27.68 -7.23 -13 -1.02 3.06 -0.2 -0.66 > 1316.065 > 329.8 > 2 5 10 $$$$