60187681 -OEChem-05052420383D 67 71 0 1 0 0 0 0 0999 V2000 0.2398 -1.5740 -3.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 0.9439 -0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7518 -0.6737 2.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 -1.5555 1.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8695 -0.1736 -0.9228 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 4.2299 0.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -1.9490 -0.2436 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 1.4912 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 0.9960 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 0.2502 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 2.5418 -1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4591 2.1379 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 -1.0230 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 -1.4083 -0.8722 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4616 3.6958 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 3.1783 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 0.0576 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -1.3244 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -0.0762 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 -2.1708 -2.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7873 -1.3008 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 0.8891 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 5.3170 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -3.3840 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 -1.8950 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 -1.3232 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 -1.3784 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5808 0.3374 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7558 -1.0382 0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -0.3886 2.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 -0.4524 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0709 -2.9772 1.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 1.8143 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 0.7188 -2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3897 2.0484 -2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0621 3.0177 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 2.6418 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 1.3707 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -2.0420 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 4.4949 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 3.4006 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 2.7091 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 3.6139 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 -2.1436 -2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -3.2188 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 -2.1954 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 1.9651 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 6.1221 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 5.7588 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 4.9784 1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7265 -3.8099 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 -3.6210 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -3.8036 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 -2.9736 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -2.3465 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 -1.0699 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5287 -1.1653 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6142 -2.4087 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3999 1.0023 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 0.6641 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 -0.5323 3.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1555 -0.6686 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9580 0.6069 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 -2.0703 -3.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0934 -3.2127 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4004 -3.4175 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9338 -3.4159 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 64 1 0 0 0 0 2 19 2 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 22 28 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 30 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 M END > 60187681 > 1 > 1 5 10 12 8 7 6 11 2 3 4 9 > 31 1 -0.68 10 -0.18 13 -0.33 14 0.48 15 0.27 16 0.27 18 -0.15 19 0.57 2 -0.57 20 0.28 21 0.06 22 -0.15 23 0.27 24 0.26 25 -0.15 28 -0.15 29 0.08 3 -0.56 30 0.28 31 0.28 32 0.28 4 -0.36 47 0.15 5 -0.66 54 0.15 59 0.15 6 -0.81 64 0.4 7 0.05 8 0.18 9 0.3 > 6.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 5 7 10 13 17 18 rings 6 17 18 22 25 28 29 rings 6 3 21 26 27 30 31 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396642100000001 > 95.1654 > 61.071 > 10006869 2 18340769346701393916 10169797 241 17543102381518461499 10290309 65 18129653103153412102 10319926 262 18123458390181083386 105312 117 10231750102207551137 10675989 125 16606584048959600453 10930396 42 18050810503989682192 11456790 92 18187379740260162011 11578080 2 17557149402302291961 11763715 3 17024889056691211950 11963148 33 17040362878935480139 12166972 35 17240770631079360351 12422481 6 18270127816048918545 12596602 18 17894908508556870304 12633257 1 18339926025255999367 12788726 201 18334587836531852688 12930653 34 18123468272098477780 13004483 165 18334575771673481572 131258 38 17680422548557619282 13140716 1 18339361980338566670 13383668 362 17765430233850113395 13540713 4 17842284662022505134 14068700 675 17967531285678025066 14178342 30 18049168765351614660 14400156 162 18264772052483582730 14705955 166 18200303317643360536 14955137 171 18338243764228859203 15131766 46 15840117057996012952 15420108 30 17628072622431220980 15775530 1 17482846566681039078 15927050 60 17476369773157155012 16728300 4 17895739717340876643 17349148 13 18271814583335840719 17980427 23 17845087557701239927 1813 80 17168135784609363116 18681886 176 17770526405418866743 19309040 13 14762927796780704240 19315092 285 16950828272235937058 19319366 153 17754749547759188452 20600515 1 18335432278325505599 20775438 99 11388369380498757657 21033648 29 17489599952262467683 22182313 1 17915463788059265430 22393880 68 11314596497436012403 23366157 5 17758117386187104165 23559900 14 18125735482460998158 23845131 108 17690001128907733625 2838139 119 14261351353818985146 3380486 145 18201423779978869543 3380486 77 17896057540630256183 345986 75 17967799540339386210 376196 1 17192611729509035852 4340502 62 16272218491507986431 4409770 3 18188478070012756621 469060 322 18263376810206861472 5104073 3 18194419977315775563 6004065 56 18271795853231103685 6086070 43 18261942047440214247 653340 110 18195812855872502753 7097593 13 18049158066556041755 79837 15 17905324022639686488 8509985 295 18261961855091054471 9777508 108 17907869400816461081 9896288 288 18193832653048532770 9981440 41 17412148016665623496 > 620.12 10.99 4.86 1.91 3.65 6.8 -0.4 -9.26 7.79 -5.15 0.36 1.61 -0.49 0.63 > 1337.862 > 338.7 > 2 5 10 $$$$