57867442 -OEChem-05142407443D 42 45 0 0 0 0 0 0 0999 V2000 1.9590 -0.6829 -0.5194 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9111 -1.6035 -0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4460 -0.3628 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 -0.0882 -0.1622 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 1.8032 0.5684 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 1.5743 0.3218 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 0.9556 -1.3828 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1806 -1.8525 0.8919 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.6155 -0.0770 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7497 -0.8645 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5709 -1.2650 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7505 -2.0108 -1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 0.3595 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -0.2310 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 1.6709 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 0.5267 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1098 2.3435 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 0.3700 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 0.5641 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 0.3371 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 1.6835 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 -0.6690 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 1.1149 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5077 -0.8637 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1699 -0.0321 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7574 -2.7004 1.4773 C 0 5 0 0 0 0 0 0 0 0 0 0 -6.3232 0.1149 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1304 0.8098 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1781 -0.0436 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 -1.2195 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1338 -2.1400 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4957 -1.0122 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0684 -2.3094 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 -2.8901 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 -1.2580 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2388 2.1855 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 3.3694 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.0463 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 2.6173 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 -1.3031 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 1.9157 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2351 -0.1369 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 6 21 1 0 0 0 0 7 23 2 0 0 0 0 7 25 1 0 0 0 0 8 24 1 0 0 0 0 8 26 3 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 36 1 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 25 42 1 0 0 0 0 M CHG 2 8 1 26 -1 M END > 57867442 > 1 > 1 39 35 64 59 83 44 30 61 29 65 81 69 57 49 17 15 27 3 85 67 66 41 43 82 26 76 50 9 2 72 68 52 47 71 38 19 24 42 25 18 7 21 12 54 56 78 63 48 45 34 16 32 77 46 58 33 22 73 51 74 23 11 75 10 70 14 55 31 79 5 6 20 40 80 84 53 4 13 8 60 62 36 28 37 > 34 1 -0.08 10 0.37 11 0.28 12 0.28 13 0.1 14 -0.15 15 -0.15 16 0.41 17 0.16 18 0.46 19 -0.01 2 -0.56 20 0.05 21 0.08 22 -0.15 23 0.16 24 0.14 25 0.16 26 -0.37 3 -0.84 35 0.15 36 0.15 37 0.15 38 0.4 39 0.15 4 -0.58 40 0.15 41 0.15 42 0.15 5 -0.62 6 -0.57 7 -0.62 8 0.23 9 0.37 > 5.2 > 10 1 2 acceptor 1 3 cation 1 4 donor 1 7 acceptor 3 4 5 16 cation 3 4 6 18 cation 5 1 6 18 19 21 rings 6 2 3 9 10 11 12 rings 6 5 13 14 15 16 17 rings 6 7 20 22 23 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0372FCB200000001 > 84.1977 > 51.091 > 10 15 17275097354244232640 10066227 49 17967811613777869810 10299344 5 18410296912516218895 106641 1 18060131056080113040 11315181 36 17676496072839352361 11386260 185 16225774034388173422 11524674 6 15338840889409413469 11646440 116 16272211890311368808 11719270 70 18271807891766367702 11963148 33 18201997724796296678 11973863 73 18337959996213918459 12082328 90 17603584128296544335 12166972 35 18334015029534256469 12236239 1 18334580105849403616 12592606 108 18334294220258044562 13073987 5 16271657671725772906 13668630 136 17530683203727772658 13685833 64 18131634499587582488 13862211 1 18413670214216784812 14068700 675 18202286926598305961 14251764 18 18410859871070124300 15183329 4 18412268350013727158 15198563 99 15285635431441999102 15716309 27 18409732854867456137 1577012 14 18335710412150241772 15849732 13 16226048920131027775 17093844 174 14908181946270521635 1754908 1 16128655262405998383 1768 124 18340763729517400546 195137 175 9007053578098755842 20165401 70 18335978654839707018 2026 5 17896593995469311258 21130935 74 18058449812354242122 21150785 3 16950563315682347077 21267235 1 18273221919306023933 21315759 40 18335424564722328300 21521721 280 12751233710372844142 22149856 69 17346332453075422314 22224240 67 14405185066875581373 22956985 138 17769667395635418614 23035841 295 18202567306742704615 23081809 10 18334304141189295516 232437 2 18273500066569057086 23522609 53 18124065452810600688 23559900 14 18115590499256800881 23569917 315 18411424969152045110 23569943 247 17315066659245768514 23576562 1 13263266426609928427 249057 25 18335151881502163292 33532 11 18260547818597206826 3383291 50 18412260644790417579 34797466 226 16917075486273508212 397830 11 15194987414738600430 4073 2 17677625310188738608 4169191 19 9223236243533583707 4340502 62 14620798197908593348 44389302 135 18268705001740222826 44880568 143 16009026168394785431 5104073 3 17130999645962877346 5470011 282 17894914065680139941 5718773 13 18412259536535094499 59682541 35 17346873469010703666 59682541 52 15430309205984410704 5969126 39 17894908517010285429 59755656 520 17895192246855485747 6081469 158 18040429993315990509 9831232 110 17986402084019834742 9953998 17 16056600967867830503 > 503.16 26.36 2.17 1.14 1.43 0.27 0.1 16.99 -0.5 0.22 -0.55 0.33 0.31 -3.56 > 1078.087 > 279.8 > 2 5 10 $$$$