9486920 -OEChem-04252401023D 49 51 0 0 0 0 0 0 0999 V2000 1.2847 -0.8756 -0.6623 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 -0.5569 1.6918 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1118 0.9675 -1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 2.8434 -1.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 -0.2856 1.7554 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 -0.1627 1.2776 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 4.1388 0.1361 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7235 0.1090 3.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.3861 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 -0.9463 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -0.5802 1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 -1.2822 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 -1.3457 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 1.6112 3.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -0.3402 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6076 -0.2236 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2605 0.7199 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3213 -2.5509 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 -1.5929 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 -0.3085 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 0.5258 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 -2.6357 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 2.0714 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4946 -1.5146 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 -1.7869 -0.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7920 -0.7276 -1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 2.0810 -0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0753 3.0343 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 -0.3762 3.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 -0.2378 3.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 -1.5417 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4147 2.1252 2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 1.9815 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 1.8884 4.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 -3.4322 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2203 -2.4241 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 0.5534 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4931 1.3403 -2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 -3.5747 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 2.8390 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6224 2.0804 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 2.3706 0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5488 -1.5813 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8919 -2.7627 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5271 -0.8790 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1641 2.6031 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 1.7622 0.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 4.8637 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8634 4.2712 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 2 0 0 0 0 3 16 1 0 0 0 0 3 27 1 0 0 0 0 4 28 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 28 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 23 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 25 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 9486920 > 0.8 > 1 22 26 5 27 7 40 30 34 28 3 16 31 35 6 32 23 36 29 20 41 4 39 25 21 11 37 38 33 13 18 17 15 9 19 24 8 42 10 2 14 12 > 38 1 -0.24 10 0.12 11 0.62 12 -0.18 13 0.03 15 0.18 16 0.08 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 0.34 28 0.57 3 -0.36 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 48 0.37 49 0.37 5 -0.42 6 -0.63 7 -0.8 8 0.3 9 0.65 > 6.4 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 9 10 11 rings 6 13 16 18 20 22 24 rings 6 15 17 19 21 25 26 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0090C24800000001 > 80.5559 > 35.529 > 10165383 225 17985271772986347721 10670039 82 18334294236925717604 10906281 52 12396576270241264431 11049842 53 17904458737127231867 12107183 9 17613146378517062970 12166972 35 18131078155684025356 12236239 1 17312816074712875503 12788726 201 18260542312580703435 13673619 4 18130790109370941651 13782708 43 17631726196939895087 14251764 30 17988082304631306927 14347332 77 18410570669516320430 14713325 29 18340774732552888015 14787075 74 17458621276468529039 14910302 57 18130777984255888470 14955137 171 18265341788626937087 15001296 14 18187638146040039429 15183329 4 18409172082731823918 15324884 4 17912053313702082227 15575132 122 17749666269428459101 17844677 252 18408326592338475214 17909252 39 18412547647769267656 21033650 10 18336270042235887856 21304303 282 16696961817824633816 21857420 4 16117353627281661070 221357 26 18410293622945966292 22182313 1 17559650941615916952 2297311 6 18408888455902774839 23175994 123 17275102847017125091 23536364 44 17631454466768451696 23559900 14 18339634659291183991 255183 451 17903919204269450951 3004659 81 18060425729191195910 4098825 35 18411141329732096926 46194498 28 18342745143758727060 5080951 261 15050048495264762050 57527295 17 18041571218130790618 621550 5 18130506443833744721 > 547.53 12.21 3.19 2.21 6.33 2.98 2.21 -5.92 -5.98 -3.19 -0.78 1.18 1.06 0.92 > 1167.321 > 306.1 > 2 5 10 $$$$