439685 -OEChem-03292406543D 16 16 0 1 0 0 0 0 0999 V2000 -2.6935 0.7906 0.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 -0.3871 0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 1.4745 0.5286 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6139 0.5347 -0.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 -0.3514 -0.7736 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0448 -1.5756 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -1.0363 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 0.1954 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 0.3551 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -0.5542 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -2.1202 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4438 -2.2739 -0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -0.7373 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 -1.7588 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 1.3496 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 0.0828 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 M END > 439685 > 0.4 > 1 6 5 4 3 2 > 10 1 -0.57 15 0.37 16 0.5 2 -0.65 3 -0.57 4 -0.73 5 0.36 7 0.06 8 0.57 9 0.66 > 1.8 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 9 anion 5 4 5 6 7 8 rings > 9 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 0006B58500000001 > 15.1254 > 30.506 > 12423570 1 9076256715486395287 12897270 3 9367350335965101890 137420 1 14019032635940932750 14128692 85 11675469338485328137 18185500 45 16968867147474225606 20645464 45 18270955851758310760 20653085 51 16845303755798117768 21040471 1 18261685817342201319 24536 1 17606391305371734486 29004967 10 18130514050173456598 369184 2 17988638657198086362 5084963 1 18113616802542957351 > 162.63 2.97 1.35 0.82 0.18 0.2 0.05 -0.68 -0.49 -0.04 -0.15 -0.03 0.02 0.22 > 331.802 > 95.6 > 2 5 10 $$$$