53092283 -OEChem-04252411523D 49 52 0 0 0 0 0 0 0999 V2000 -2.9085 -0.1654 1.8179 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 1.9241 -2.5806 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -1.5764 -0.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 2.9830 -0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 -4.2658 -0.8115 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 2.8724 1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 -2.3241 0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.9722 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -1.5423 0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0754 0.0911 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -1.1703 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 -2.7322 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -2.6297 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4433 -0.3852 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 0.4836 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 -2.0393 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1077 -1.4479 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -1.6467 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -3.5508 -0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 -3.4321 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 0.0335 0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 -1.9822 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0804 2.2641 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7121 2.9007 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 -0.8688 1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 2.9274 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 2.3890 -1.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 3.4107 0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2304 2.3342 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4025 3.3559 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 2.8176 -0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -2.8451 0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -3.6123 -0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 1.4449 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -3.0215 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0234 -2.3327 -0.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 -4.3933 -1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0969 0.6212 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1972 0.7509 -0.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8814 0.4971 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -0.8200 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1785 -2.5956 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 3.9057 1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 2.2713 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 -0.4377 1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5756 3.8600 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7047 1.9144 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0117 3.7365 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0953 2.7748 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 27 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 24 1 0 0 0 0 4 26 1 0 0 0 0 5 20 2 0 0 0 0 6 23 2 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 38 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 34 1 0 0 0 0 16 18 2 0 0 0 0 16 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 25 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 53092283 > 1.4 > 1 63 64 84 22 75 77 23 13 88 54 97 68 46 43 40 79 18 39 48 82 61 8 95 6 26 30 9 51 5 50 99 29 53 24 71 47 56 44 38 10 93 87 59 91 57 65 86 16 42 67 36 58 45 55 17 83 73 74 35 32 81 85 15 3 94 66 62 69 98 72 31 52 96 60 92 2 33 80 14 19 27 70 11 34 41 4 21 78 25 49 7 37 20 12 28 76 90 89 > 42 1 -0.24 10 0.12 11 0.08 12 0.42 13 0.03 14 -0.14 15 -0.15 16 -0.15 17 0.65 18 -0.15 19 -0.14 2 -0.19 20 0.62 21 0.14 22 -0.04 23 0.57 24 0.34 25 -0.05 26 0.08 27 0.19 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.36 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.57 7 -0.23 8 -0.55 9 -0.62 > 8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 7 17 22 25 rings 6 10 11 14 15 16 18 rings 6 26 27 28 29 30 31 rings 6 7 9 13 17 19 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032A1FBB00000001 > 94.8724 > 45.76 > 10290309 65 18270126712786545326 108634 29 18197784293496312974 11014199 57 18122913297857776690 11135609 187 18048868607779473453 12156800 1 18047153502107915482 12422481 6 18118432651458575625 13402501 40 18337394829424641825 16993438 75 18336266743284220851 20764821 26 18338237055078180673 22113638 7 16899890384964260109 25019877 29 17560536053473662855 25265897 201 17270925824187553063 3052486 1 18187651263090862578 35225 105 17825077399326003309 437795 51 18191013505826148701 4409770 3 18336541621180732094 469060 322 16733275564358796503 508706 21 18409162195120833815 7237137 82 18262252062094799164 > 596.12 10.95 5.91 1.43 14.77 0.75 0.32 0.91 -1.24 -6.53 0.8 -1.31 -0.67 1.95 > 1287.361 > 330.5 > 2 5 10 $$$$