22668064 -OEChem-04242411013D 49 51 0 0 0 0 0 0 0999 V2000 8.3833 1.1690 -1.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 0.2563 1.8159 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 2.0502 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -1.2432 0.3967 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 -0.0989 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3095 -2.2487 -0.5982 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 -1.6103 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 -0.8679 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 -0.7295 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 0.2963 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -0.7428 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 -1.3708 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.4246 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -0.2381 1.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 -0.8258 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 -0.8579 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 0.9375 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 0.1296 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5106 0.8311 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2126 0.4488 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 -0.1390 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3419 0.4983 -0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7802 -0.9237 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3869 1.4269 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1466 -0.6738 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7533 1.6770 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6332 0.6267 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3071 1.7982 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -2.0082 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8317 -2.4940 0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 -2.0853 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -2.2661 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 0.9758 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 -0.2699 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 -1.3174 -1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -1.3698 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 1.8350 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2598 -1.0741 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.9216 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4979 -0.1032 -2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 2.2962 0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8437 -1.4827 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1339 2.6890 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6971 0.8214 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 -2.4742 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9708 -2.9898 -0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0694 2.2835 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8255 2.5851 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8241 1.0652 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 11 2 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 38 1 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 21 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 24 2 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 22668064 > 1 > 2 9 14 3 11 19 6 25 18 5 7 15 22 29 32 28 13 16 10 20 26 27 31 23 12 4 8 17 33 30 24 21 1 > 44 1 -0.36 10 0.09 11 0.57 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.12 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.57 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.4 5 -0.55 6 -0.9 7 0.2 8 -0.14 9 0.12 > 8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 18 23 24 25 26 27 rings 6 8 14 15 20 21 22 rings 6 9 10 12 13 16 17 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0159E32000000002 > 110.6162 > 50.749 > 10 15 13045951218097972262 10076449 9 17917996100792921283 10299344 5 18334572417615253395 10533779 47 12901822766715382608 10666366 153 14692574282071975873 11315181 36 18260829285954186329 11456790 92 14056996135950152364 11578821 258 18040713628783733701 11638347 137 10953454129338907956 12089408 11 18334290947149612387 12592606 108 12031782569687425685 13673619 4 15123509186135033818 14251764 18 18186519899516263973 14344974 52 18131349765680175560 14428016 248 18409453562146153825 1454969 45 18409166597615130541 150020 25 17847065484345231990 15183329 4 18342744009639635416 15419008 145 9223242831386109991 15840311 113 18040156219790550566 15849732 13 17988921176120953565 15979999 66 18260826016767747749 1754911 235 18408606963598073284 17686467 74 17748828549216523573 1818759 1 12463572889555076204 19301679 30 9727092936299086600 20105231 36 17275386516896451239 20157964 124 16805322168039832666 2026 5 14404363663946362620 20554085 129 14562527401424937560 20812841 46 16805035213301907320 21049683 271 18412261753002580785 21095086 128 14333401260408252021 21150785 3 18409167714296039046 21267235 1 17203608194679995497 22224240 67 16008749099901513123 23576562 1 18200587137461295493 246663 6 15339121238677293596 2835820 82 13110419931389486524 2835820 83 11527411272851303508 28498 318 13183020704801572968 3146122 72 16056022698172507560 335352 9 18343293766123150565 34797466 226 17274820277504119256 395649 100 17895194454405392251 4017518 198 16271923823219379247 4073 2 18259988150389644899 4093350 32 12685081580161031184 4258327 124 17749121023018728534 4325135 7 18408319978457785949 4339292 15 13840563891263733097 445580 126 16588023529053131772 45377200 153 16343409718176493991 4760202 170 16298379176542331887 5028188 123 17346595301069133605 54583773 228 18262802981364555261 5470011 282 17846502535061762636 5758199 1 17967532359388590555 59755656 215 17703507714510979679 > 543.68 31.27 1.69 1.23 3.79 0.08 -0.01 9.76 -10.76 -0.84 -0.12 2.26 0 -1.49 > 1175.405 > 295.9 > 2 5 10 $$$$