5342812 -OEChem-03282421523D 34 36 0 0 0 0 0 0 0999 V2000 0.2240 -0.7850 0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -2.8759 -0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 -0.5746 2.3171 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 0.0300 -1.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8694 2.1151 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 3.1955 0.3610 O 0 5 0 0 0 0 0 0 0 0 0 0 2.8362 3.3098 0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1829 0.7680 0.5632 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 1.0662 -1.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 2.6500 0.3102 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4955 -0.7735 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 -1.4022 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 -1.5347 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -2.5234 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 0.6133 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 -1.5229 -0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 -2.6003 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 -1.1662 0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 -0.3545 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 1.2424 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -0.8936 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9909 0.4890 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 -0.0860 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 0.2441 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0197 1.3695 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -3.2045 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 1.1983 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 -3.3494 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -1.6171 1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 -1.4678 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9768 0.9449 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0485 0.9789 1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 1.4970 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5376 -3.2195 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 34 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 25 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 8 32 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 33 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 14 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 20 2 0 0 0 0 15 27 1 0 0 0 0 16 21 1 0 0 0 0 17 28 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 5342812 > 0.6 > 1 11 14 22 2 6 15 17 8 10 23 21 5 4 20 7 13 9 19 12 18 3 16 > 34 1 -0.28 10 0.91 11 0.05 12 0.09 13 0.09 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.11 19 0.03 2 -0.53 20 0.13 21 -0.15 22 -0.15 23 0.62 24 0.62 25 0.69 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.37 34 0.45 4 -0.57 5 -0.57 6 -0.52 7 -0.52 8 -0.49 9 -0.49 > 3.4 > 13 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 donor 1 9 donor 5 1 12 13 14 17 rings 6 11 15 16 20 21 22 rings 6 8 9 19 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 30 > 0051865C00000001 > 75.2849 > 66.097 > 10319926 262 17458062646782852587 10411042 1 17691686684728827470 10763959 59 18335706005365654988 11045977 3 18113904810386698607 11595378 159 15574987334553360421 12236239 1 17059772209522460439 12403259 415 18334303066940744555 12769317 202 18342171159227187344 12788726 201 17059798657725420048 13402501 40 18260544477128578933 13583140 156 18114180813243213507 13878862 14 18263906805060609564 14251764 38 18340770329911313841 14251764 75 18125732424544795560 14848178 96 18200590410242108424 15003188 100 18410004430050187893 15081414 286 18270691878963436702 17870717 6 13039188100531951313 18335252 114 18196359330573931229 20554085 129 16660635221264798009 20645477 56 18261112988784962886 20715895 44 18340761568383336224 21033648 144 18341051916609272126 21033648 29 18113617897664782800 21033650 10 14692309334092568363 21475661 188 18260264161713455236 21792961 116 18189627030221990758 22122407 14 18200606791585245721 22849339 104 15051441778155077981 23227448 37 18340768255447014559 23557571 272 17532109236619335019 23559900 14 18060143146218528114 2838139 119 18336537240519773277 335352 9 18412826876899952702 4371632 12 17271421806931858561 474 4 18272933812493613362 5104073 3 18259704505878800395 57724786 102 18271822219312582328 > 458.46 12.99 3.18 1.19 5.17 1.36 -0.2 8.32 -0.42 -3.83 0.23 2.01 -0.01 1.89 > 1019.559 > 241.8 > 2 5 10 $$$$