52782175 -OEChem-03292410063D 49 52 0 0 0 0 0 0 0999 V2000 8.1324 1.1821 1.1031 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 2.9049 0.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8807 2.1432 -0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 -0.2900 0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -1.9212 0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -0.6358 -1.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -0.8272 -0.4841 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 0.3709 -2.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 0.8891 -1.9404 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0029 -1.6691 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 -0.6795 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -2.9703 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9154 -1.1736 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 0.6785 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7569 1.5549 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 -1.1238 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.5033 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0386 1.1199 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3787 -0.2153 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 -4.3276 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9857 3.2709 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 0.1517 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3647 0.4150 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -0.3718 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1445 -0.1154 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 1.4583 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9089 0.9278 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 1.7148 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 -0.9580 2.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4375 -2.6178 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 -1.2859 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6113 -2.9928 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 -2.7341 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7477 1.0502 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -1.3345 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 -2.5282 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6164 -2.1815 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3896 -0.5539 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -4.3348 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 -4.6190 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -5.0910 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 3.7765 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 3.9693 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2934 -1.1912 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 2.0887 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9969 2.5269 -0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4239 -1.6638 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1594 -0.3339 3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 -1.5301 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 22 2 0 0 0 0 8 9 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 52782175 > 1.6 > 1 19 32 28 13 46 4 48 24 35 53 30 36 38 40 18 52 31 23 45 8 41 14 26 6 49 39 29 16 47 34 43 2 9 21 44 11 3 25 50 33 37 51 10 15 42 27 7 5 22 20 17 12 > 34 1 -0.19 10 0.44 11 -0.14 12 0.3 13 0.57 14 -0.15 15 0.08 16 -0.15 17 0.32 18 0.08 19 -0.15 2 -0.36 21 0.56 22 0.46 23 0.05 24 -0.15 25 -0.14 26 -0.15 27 0.19 28 -0.15 29 0.14 3 -0.36 34 0.15 37 0.15 38 0.15 4 -0.57 44 0.15 45 0.15 46 0.15 5 -0.66 6 0.58 7 -0.71 8 -0.42 9 -0.23 > 7.6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 7 9 22 cation 5 2 3 15 18 21 rings 5 6 7 8 9 22 rings 6 11 14 15 16 18 19 rings 6 23 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0325645F00000001 > 62.8333 > 40.753 > 10 15 18411142475844864434 10554248 39 14548753824260153940 10838868 160 18200035024560071649 117089 54 11597993377781733693 12107183 9 18260825982449258362 12422481 6 17821729390508716574 12988421 55 18129680642278077259 13673619 4 12901557839925130575 13878862 14 15841548579644665456 13911987 19 16989127535244464687 13941219 33 16877656872829653890 14251764 30 8070018957134147765 14347424 109 18187079543241601416 14420673 8 8718819887244966037 14466204 15 18409173211822782729 14767858 380 13183017423689197218 15003188 100 14405182898439290826 15082195 135 11887376050718980826 15461852 350 18131350851483962679 15669420 48 17346308311844824405 16993427 108 17173514733602077539 19304144 158 18116151079258810469 19304671 126 17272020753254398965 20511986 3 18186514414742774465 20554085 129 17988634173363545251 21033648 29 18341345409294958151 21150785 3 11455893572779821058 21403212 168 17095235909262455003 21639891 77 17915184739840024915 21859007 373 18264493884076807958 23522609 53 17532393009450886396 23559900 14 17702411540389200350 23569943 247 16299205970225668386 249057 25 17676780876289084839 2748736 6 18341612581751303385 2838139 119 18413103979040773493 3103668 31 15050299428027743548 312425 54 17530965800223645978 3663271 9 17967534618614825576 393628 179 18272358755513441673 437815 12 12324247178587959399 4403749 210 17559666434143513438 44249763 50 17417519310976218726 4938544 92 18342175626241367750 5104073 3 17096381685634378080 513202 73 15864063248116221133 54728670 133 16516505734377482900 6299153 45 17967813808162766385 636775 8 8142086490111741744 6371009 1 18408889546940590669 6697151 62 16198491753721186958 8217 86 9583509910964766671 9981440 41 18261969470632722827 999808 66 12829485948136298424 > 547.02 22.09 3.31 1.49 17.63 1.4 0.1 -14.56 -8.26 -6.36 0.52 2.26 0.24 -1.04 > 1187.956 > 300.9 > 2 5 10 $$$$