56840690 -OEChem-05092422303D 46 49 0 0 0 0 0 0 0999 V2000 -1.8733 1.9355 2.2801 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 2.3320 -0.8307 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5157 -0.9494 -0.1335 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9021 0.9559 -1.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -1.9896 0.3195 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8886 -3.7378 -1.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 0.9040 0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.1751 1.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 -0.1062 -0.4234 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3823 -2.7600 0.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5273 -1.6795 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0375 -0.7669 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6306 -4.0347 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 -2.9605 -1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6254 -0.3261 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8926 1.2722 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 0.2973 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 -0.8744 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4504 1.8660 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 0.5579 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -1.7894 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 2.3549 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 2.3097 -1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -0.3621 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 -1.5348 0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 3.2874 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 3.2423 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 3.7313 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 -3.0492 1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -2.1562 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 -1.0078 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6653 -1.1743 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8248 -0.0413 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 -0.9809 2.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 -4.7137 0.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4982 -4.5603 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 -2.6966 -2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8717 -3.5742 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 -4.6095 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 1.4789 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -2.7113 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2233 1.9299 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7173 -2.2756 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 3.6675 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0215 3.5855 -2.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2846 4.4567 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 15 2 0 0 0 0 8 18 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 20 40 1 0 0 0 0 21 25 2 0 0 0 0 21 41 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > 56840690 > 0.8 > 3 17 16 14 7 5 1 2 15 9 4 6 13 10 12 11 8 > 36 1 -0.19 10 0.27 11 0.27 12 0.33 13 0.27 14 0.27 15 0.45 16 0.54 17 0.09 18 0.18 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 0.19 23 -0.15 24 0.13 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.52 39 0.36 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.81 6 -0.9 7 -0.24 8 -0.63 9 0.91 > 5.2 > 11 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 6 17 18 20 21 24 25 rings 6 19 22 23 26 27 28 rings 6 5 6 10 11 13 14 rings 6 7 8 15 16 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 036351F200000003 > 95.8703 > 55.933 > 10254770 206 17182491799155772218 10930396 42 17044266123380618024 11045515 52 18191864741904128043 11069576 57 16044745216652258471 11101153 10 18118973722679980244 11115154 58 18195516211973577935 11552529 35 18272936007553893082 11578080 2 17916571180846898489 12553582 1 18265889340337249155 12633046 712 17274548620733314162 12788726 201 18338220610186805947 13540713 5 18041551452432760546 13583140 156 15267353907082780002 13631057 29 18339358673372069158 13690498 29 18271818964170405782 13911987 19 18048308955880809701 14251757 5 18339630201262668407 14790565 3 17831583076679681788 14856354 85 15050630372928352186 15131766 46 14999142407872937254 16087824 20 18408042889323556233 17138139 8 17623238942325732557 17539 30 18411412938783806629 1813 80 17984153822647271087 19427546 20 18408606967877216124 21033648 144 18340477877757914948 21120745 212 18339370780742718261 21236236 1 18335706035783775704 21344244 181 17914051989396606311 23227448 37 18261116210358471284 23598288 3 18339353085219177678 25147074 1 18042392561431790738 266924 87 18118681260533400084 283562 15 18335136557079365594 3388396 114 17682701845010228260 34934 24 17897167927410787200 350125 39 18334587836094516273 38695281 34 17832133936178280581 4409770 3 18412822465752021239 463206 1 17904479949886485486 5104073 3 18187085027994135688 59025328 239 17124195035440711535 5969126 39 18339075016520304310 59755656 520 18128258874399776593 6669772 16 17980199682259486143 70251023 43 18267865175669492154 7471813 234 18195809793576436982 > 526.44 9.98 5.16 1.47 18.43 1.1 0.05 2.24 2.11 -10.31 1.13 -1.23 -0.01 -1.41 > 1153.518 > 283.9 > 2 5 10 $$$$