71180468 -OEChem-03292410013D 45 48 0 0 0 0 0 0 0999 V2000 4.8290 -1.1690 2.1622 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9102 -3.0140 0.1103 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1978 -2.9167 -0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5308 -0.5536 0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 -1.5612 -0.7639 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 1.8866 0.1356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 0.7656 -0.4186 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 5.5061 -0.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 -0.4867 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 0.7152 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -0.3899 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -1.7057 -0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 0.6584 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 -1.7334 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1925 -0.5499 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 1.8482 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 -1.9278 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 3.1060 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -1.4259 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 -2.7940 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 3.1675 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0829 4.2932 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 -1.7902 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9498 -3.1581 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 -2.6563 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5464 4.3970 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2832 -3.6602 1.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 -0.3774 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 5.5264 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -2.6452 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0285 1.5752 0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 -2.1529 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 -0.7607 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 -3.1918 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 2.2761 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 4.3262 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 -3.8318 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 4.4694 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -3.9385 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8038 -3.0819 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -4.5729 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4344 -0.4094 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2654 -1.1817 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2299 0.5939 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 6.5093 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 3 14 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 4 28 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 32 1 0 0 0 0 6 10 1 0 0 0 0 6 16 2 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 22 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 26 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 26 29 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 71180468 > 0.8 > 1 34 53 12 56 49 26 44 25 22 55 17 20 47 57 16 35 43 8 64 2 32 9 14 46 23 31 66 7 50 5 58 39 6 67 28 4 42 52 11 13 24 33 30 27 10 29 15 48 38 45 3 36 19 37 60 59 21 18 61 65 54 51 62 63 40 41 > 37 1 -0.18 10 0.31 11 0.41 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.62 17 0.1 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 0.16 23 0.18 24 -0.15 25 0.19 26 -0.15 27 0.28 28 0.28 29 0.16 3 -0.36 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 45 0.15 5 -0.6 6 -0.62 7 -0.62 8 -0.62 > 5 > 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 8 acceptor 3 5 7 11 cation 3 6 7 16 cation 6 17 19 20 23 24 25 rings 6 6 7 9 10 11 16 rings 6 8 18 21 22 26 29 rings 6 9 10 12 13 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043E20B400000001 > 118.9941 > 50.923 > 10050765 1 18266742571063167331 10074138 170 17687437106414246152 10319926 262 17835222460700396858 10411042 1 18339081480076917015 1100329 8 18338525123446966769 11056379 131 17906465329005312910 11059845 2 16965179914694958322 11062273 19 18268713977329431221 11135926 11 17547565342297016223 11578080 2 17531507850333396861 12173636 292 17329712020556392460 12788726 201 17972323914924228730 13540713 4 18042967761222997835 13540713 5 18058735857439919263 13785724 45 18412267220437354384 138480 1 18411421730392347180 14028597 1 17341564055887212275 140371 6 18270126708290338351 14347424 109 18122651559347958059 14394314 77 18194124019424544691 14790565 3 17474671031918896245 15775530 1 18043787940213542101 15927050 60 17693099978139702454 15961568 22 18411134732783681736 16087824 20 17978232661144249589 17138139 8 12062034464633693416 17492 89 18266462199471325107 1813 80 18411702041147876170 19611394 137 18116439331240415810 20028762 73 16902160872476816335 20600515 1 18128832853865637045 21033650 10 17615724772514299918 21133410 221 17263790930664195376 21133665 82 17762347212421930396 21796203 349 17976583564419557739 22440779 20 16680703407683044306 22956985 138 18191306181222640910 23366157 5 18189902096289129429 23559900 14 18410290354697510331 4015057 19 18410565220020174471 4017518 198 17837215145100048124 4409770 3 17829608362243303373 508706 21 17765422150969126540 5104073 3 18265629843747058979 5385378 56 18196101156090583401 6673363 416 18339100220422606726 6679774 75 17830157367133688912 6700243 42 17627542370707396902 7399639 24 18129081357001480346 7808743 9 17617103508707994356 9777508 108 17619910556934354176 9981440 41 17689435314352817049 > 559.74 10.98 7.5 1.08 7.08 12.11 -0.27 -13.27 -2.3 -7.37 0.59 -1.07 -0.86 1.05 > 1230.753 > 304.4 > 2 5 10 $$$$