54750609 -OEChem-04242418353D 57 60 0 1 0 0 0 0 0999 V2000 -0.1716 -0.7109 -1.1844 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4372 0.1494 2.6458 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1283 -2.3265 1.3727 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 0.7870 3.3468 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 2.6041 1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 2.0912 1.5482 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 -0.0343 -2.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 2.8108 -0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7314 3.2765 -1.5712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -2.3949 -0.8259 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 2.8418 -1.4291 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 -1.1855 0.7889 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9454 -1.4891 0.8472 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3143 -1.5502 -0.0448 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4903 0.1572 1.5748 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8944 -1.1759 -0.0375 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3020 -1.9669 0.2414 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0392 -0.0869 1.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 0.3181 2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 1.3808 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0604 -0.8604 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 0.0235 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 0.8165 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 1.3308 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -3.2692 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 0.4837 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -1.1527 -1.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 -3.5769 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -2.3842 -1.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 1.4867 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 2.5761 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 -0.1441 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5246 1.1745 -1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -1.9566 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 -2.1422 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -2.5669 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7422 -1.0677 0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 -3.9864 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -3.7761 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -3.0976 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 -1.0488 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4202 1.0201 3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 -3.0788 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 -2.1728 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9559 -3.7373 0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 -3.5559 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1453 -4.4843 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1412 -1.8551 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 -2.0030 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7221 -3.4069 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 3.3319 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3032 2.1609 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 -0.3913 -2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 1.9500 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7401 2.2353 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 3.6720 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1275 3.3370 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 17 1 0 0 0 0 3 43 1 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 23 1 0 0 0 0 6 52 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 57 1 0 0 0 0 9 31 2 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 31 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 30 1 0 0 0 0 27 32 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 54750609 > 0.8 > 1 3 4 2 > 42 1 -0.68 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 26 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 -0.15 33 -0.15 4 -0.57 41 0.4 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.15 55 0.37 56 0.37 57 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > 2.6 > 18 1 1 acceptor 1 1 donor 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 26 rings 6 21 26 27 30 32 33 rings > 33 > 6 > 0 > 0 > 0 > 0 > 1 > 168 > 03436D9100000001 > 119.8692 > 91.495 > 10498660 4 18261105339421445604 10863032 1 18408880715785663903 11578080 2 18200855340799268208 11640471 11 16371549454334531265 12156800 1 16175103379623224188 12363563 72 16127792077026458184 12788726 201 18041549334924050035 13224815 77 17967823751323058806 13583140 156 17606982597704008123 14468879 13 17968388869923994545 14790565 3 18265889156587260709 15324884 4 17619061076611840219 15475509 35 12314323059909399061 15664445 248 17975678795699718853 16945 1 18272088240812482210 17492 54 17610893869875238917 17809404 112 16844137109679034486 17921350 177 15800153890039221996 17980427 23 17824793742917590744 18981168 100 16009041531450493698 19930381 70 17974569405314911549 20775438 99 17910632641304122493 22182313 1 17845637270132464027 22393880 68 18411422795902608310 22907989 373 18272934903721008741 229495 10 18263946357345977019 22956985 138 13060085736447057680 23419403 2 16304031976131570211 23559900 14 18268403807586980043 238 59 18334857229802294718 3380486 77 15747466924807924770 340366 18 17975124345011920190 3493558 16 14930627384164551740 445580 2 8716902355180441392 469060 322 18046081611372972506 57527585 21 17532962568683703789 70251023 43 17774729769489645791 > 616.34 8.1 3.71 2.38 3.39 0.16 -1 0.16 5.67 -2.05 1.05 -0.29 -0.77 -0.05 > 1366.681 > 321.1 > 2 5 10 $$$$