27261436 -OEChem-04252400333D 42 44 0 0 0 0 0 0 0999 V2000 -7.4661 -1.7611 -1.0092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 -2.7008 0.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 2.3500 -0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 1.7391 -0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -0.0842 0.1233 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 -0.4719 0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2987 -1.3350 0.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 -1.2547 0.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 2.1551 -0.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 0.8297 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 0.0643 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 -0.3281 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1391 0.1494 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 0.5177 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 -1.4459 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 0.9475 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 1.1052 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 -0.8119 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 1.3479 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 -1.2882 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9039 -0.0127 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 -0.5752 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0145 1.5848 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8883 0.6232 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -3.7830 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0334 2.4388 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 -1.4341 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1078 1.8585 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6384 -1.7475 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 2.0858 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -2.1087 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9867 0.0392 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4074 2.5066 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 2.8086 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 2.5656 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9574 0.8191 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 -4.7038 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 -3.7257 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9523 -3.8658 -0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2878 3.5000 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 1.9378 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 2.0770 0.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 26 1 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 29 1 0 0 0 0 19 23 2 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 27261436 > 0.8 > 6 54 40 84 74 36 5 53 55 47 61 30 78 29 12 10 21 83 43 18 25 7 3 60 57 52 4 56 81 49 16 20 58 68 79 13 77 14 33 23 76 24 67 70 82 71 19 34 50 42 11 66 35 51 80 73 31 8 59 37 62 48 39 69 64 45 46 26 28 72 22 38 75 27 63 15 9 85 2 41 44 32 17 1 65 > 36 1 -0.18 10 -0.07 11 0.14 12 0.12 13 -0.02 14 0.72 15 0.08 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 0.28 26 0.28 27 0.37 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 36 0.15 4 -0.57 5 0.59 6 -0.55 7 -0.42 8 -0.23 9 -0.88 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 9 cation 1 9 donor 5 5 7 8 10 11 rings 6 12 15 16 17 20 21 rings 6 13 18 19 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 019FF9FC00000006 > 98.2992 > 45.671 > 10050765 1 18265614269467694564 10299344 5 18272653450356245239 10462674 296 17117760791832365767 10595046 47 18413389825982864217 10835480 77 18261674873739163776 10906281 52 18270700717520750689 11315181 36 18408322212352820453 11524674 6 15626221343188853423 12107183 9 17692537706527240128 12166972 35 18202282541689768129 12236239 1 18342458136473702745 12516196 113 18273213101416412137 12788726 201 17417541228405463736 13073987 5 18411704270763274105 13533116 47 18341048536686392058 1361 4 18341611542765389631 14251764 18 18271807947510719245 14461889 52 18261955253683999930 14849402 71 18342182215038276409 14933364 13 18410858750437341313 15183329 4 18409448068407650339 1577012 14 18342459227685637289 16993427 108 17245250922526572946 17492 89 18123468285453391022 17844677 252 18337959961121339548 18335252 98 18335425711784778963 19427546 62 18262522619422775034 20157964 124 18408605868581807402 21130935 74 18272651216720635059 21150785 3 18271806869268173709 21236236 1 18339643335526230497 21267235 1 18338803308526201270 21315763 28 18412544305952038224 220451 1 18060420222715710791 23081809 10 18273213080421214107 23402539 116 18343861105069041597 23522609 53 18129406872082565449 23536379 177 18341895165066433769 23559900 14 18338231695128151417 239999 70 18272377434858396950 24771750 20 17390526429369346333 255183 451 18055361237221862982 3004659 81 18335140856658094210 335352 9 18408609163444462846 34797466 226 16773522174092679984 3545911 37 18334859415977753404 3663271 9 18272373053463760105 397830 11 16371872801064104953 4073 2 18260553367383860074 4325135 7 18411138065166951604 4463277 17 18410012130810660513 5104073 3 18336834104079371995 6025842 7 18410576176539963558 9831232 110 17915468190069149230 9996256 80 18342455924734246463 > 494.42 21.29 2.83 0.7 10.27 1.53 -0.03 -1.31 -2.36 -4.46 0.06 0.5 0.04 -1.84 > 1065.282 > 273.2 > 2 5 10 $$$$