54683984 -OEChem-05062415333D 48 50 0 1 0 0 0 0 0999 V2000 5.7714 -0.4404 -0.5976 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 3.8640 1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 3.3069 1.8228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 0.9338 -1.3409 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 2.7192 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0583 -0.4236 -2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 0.2487 0.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 -5.2421 0.0709 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1494 -4.6511 2.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 1.5875 0.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 -4.3686 0.9714 N 0 3 0 0 0 0 0 0 0 0 0 0 5.6017 -2.0627 -0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 1.0523 -0.4618 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9795 1.9894 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -0.3665 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 2.6510 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 2.8778 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 1.1106 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -0.7041 1.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -1.3551 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 1.9475 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 0.5482 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 1.1957 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 0.1567 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2125 0.0714 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7896 0.7189 0.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 -2.0301 1.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -2.6811 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 -3.0186 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 0.7626 -1.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 -0.3981 -2.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7869 1.1911 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 0.0431 2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 -1.1063 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 0.4785 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2456 1.5861 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 -0.3652 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 0.7810 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8332 -2.2566 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 -3.4243 -1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 4.3414 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5153 0.5571 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1016 1.6783 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 -2.7943 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0447 -2.3330 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7684 -0.5542 -3.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4735 -1.3185 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -0.2176 -3.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 41 1 0 0 0 0 3 16 2 0 0 0 0 4 21 1 0 0 0 0 4 30 1 0 0 0 0 5 21 2 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 11 29 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 27 1 0 0 0 0 19 33 1 0 0 0 0 20 28 2 0 0 0 0 20 34 1 0 0 0 0 22 25 1 0 0 0 0 22 35 1 0 0 0 0 23 26 2 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 29 2 0 0 0 0 27 39 1 0 0 0 0 28 29 1 0 0 0 0 28 40 1 0 0 0 0 30 31 1 0 0 0 0 30 42 1 0 0 0 0 30 43 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 M CHG 2 8 -1 11 1 M END > 54683984 > 1 > 2 6 10 8 9 3 5 11 4 7 1 > 41 1 1.45 10 -0.48 11 0.91 12 -0.98 13 0.58 14 -0.12 15 -0.14 16 0.62 17 0.09 18 0.12 19 -0.15 2 -0.53 20 -0.15 21 0.71 22 -0.15 23 -0.15 24 -0.01 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.13 3 -0.57 30 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.45 44 0.42 45 0.42 5 -0.57 6 -0.65 7 -0.65 8 -0.52 9 -0.52 > 7.4 > 12 1 12 donor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 5 10 13 14 16 17 rings 6 15 19 20 27 28 29 rings 6 18 22 23 24 25 26 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0342695000000002 > 70.6455 > 60.999 > 10119406 146 18269001886637104478 10190108 129 18408606955899883157 108634 29 17326575574003017423 10906281 52 17845670165709801752 11578080 2 17972314294208476997 11991303 11 17821727256480228191 12293681 25 17908686668841908031 12788726 201 18271515416739549546 13140716 1 18197507430802723152 13149001 5 18193538185811841973 133893 2 17392752571401260753 13540713 5 17264399939504902777 13941206 138 18191027806932704330 14844126 61 18341609343768046538 14866123 147 18409172129749974707 15361156 5 17917445194155106156 15775530 1 17980194507035053201 19319366 153 18123193407820623901 19958102 18 18261665974814944366 20775438 99 17336142394337381599 21033650 10 17556887757638408316 21344244 181 18196635497451599159 21781051 124 18040151847271490123 22849339 104 18338255794474330182 23559900 14 18412821409306695632 283562 15 18198341758687508409 3380486 145 17629474469501765064 3383291 50 18411131424710065003 4015057 19 18130775811187624848 4058900 60 17975138638932333833 4073 2 18411703172032471938 4409770 3 18334866038748985987 44802255 64 17604150320528580190 5309563 4 18051701228763067074 563151 248 17560816398783556369 57527585 103 18197806408024411535 59755656 520 18261956258769455349 9709674 26 18201428233644294032 9981440 41 18059297535381329886 > 579.92 10.77 5.23 1.95 17.76 5.73 0.49 0.69 6.19 -6.69 -3.73 -1.54 0.35 1.34 > 1250.225 > 321.1 > 2 5 10 $$$$