4518069 -OEChem-04242413323D 43 46 0 0 0 0 0 0 0999 V2000 3.2407 -0.1327 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 2.4906 0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 3.0203 -0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 -1.2295 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -0.3248 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5235 0.1527 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 0.7273 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0253 -1.5142 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -0.2760 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 0.6622 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4419 -2.1184 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 -0.2791 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 -0.2250 1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8887 -0.1939 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0175 2.1413 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6901 -1.6332 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -0.1804 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 -0.2314 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 -0.1771 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -0.1379 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4453 -0.1130 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 1.1061 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1356 -1.3095 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4656 1.1291 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4995 -1.2864 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1645 -0.0672 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 -2.5409 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0322 1.7299 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 -3.1793 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5766 -0.3169 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 -0.2206 2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9064 0.1723 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5546 -2.2842 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -0.2340 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -0.1369 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 0.7444 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 -1.0448 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 2.0441 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6277 -2.2651 -0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 3.4642 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9833 2.0784 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0437 -2.2178 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2264 -0.0494 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 15 2 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 15 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 28 1 0 0 0 0 11 16 2 0 0 0 0 11 29 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 19 2 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 4518069 > 0.8 > 1 27 18 31 40 22 28 25 33 38 30 24 29 2 36 9 17 34 39 13 12 35 11 19 6 8 14 15 23 37 16 4 32 10 7 20 26 3 5 21 > 41 1 -0.36 10 -0.11 11 -0.18 12 -0.15 13 -0.15 14 -0.15 15 0.81 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.65 20 0.42 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 0.33 40 0.5 41 0.15 42 0.15 43 0.15 5 -0.05 6 -0.2 7 -0.09 8 -0.3 9 0.05 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 2 3 15 anion 5 4 5 6 7 8 rings 6 21 22 23 24 25 26 rings 6 4 6 10 11 14 16 rings 6 9 12 13 17 18 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0044F0B500000001 > 76.5444 > 45.833 > 10 15 18059853991818693254 10050765 1 18194683653056811526 10066227 49 18342460284316924190 102385 1 15335499310094863974 10299344 5 18334857216917879866 10411042 1 18194402424117141551 10595046 47 18335420141159233994 10670039 82 18333726892894016049 10730089 173 18408040702198583449 11135926 11 16732698351098969571 11315181 36 17894635872079528901 11524674 6 16272207513745430719 11719270 70 17917712384186797294 11991303 11 17346312760898343070 12107698 1 18411419531295446444 12166972 35 18260269672399823572 12236239 1 17749385949692058971 12741549 16 17203891873259948249 13288520 33 18411981377974632815 13533116 47 17022891317241543314 13885169 127 18410573964009041046 13914758 101 17458340823420020884 13947920 75 18040996258630885723 14251764 18 18272653458898837054 14251764 46 18334294279859786607 14840074 17 14045744798802928612 14933364 13 18413389839442713924 15131766 46 10882844631150119406 15183329 4 18334859394698128474 15419008 47 17846492630514244440 15461852 350 18411145727873540652 1577012 14 17822285734760348929 15849732 13 18410011061379550726 16087824 20 18337108949009594837 17844677 252 18411707590968419360 18608769 82 18271524286026974583 18681886 176 18261668276801168651 19489759 90 18335423456662846920 21150785 3 18408322198771443594 21267235 1 18336266834296360883 21315759 40 17675924283806208530 21315763 28 18410011023204658510 21792961 116 17632016356329194038 2297311 6 18413388744183686705 23198884 109 18260268542543226178 23536379 177 18410012118326412474 23559900 14 18338230582789416593 23569943 247 17242724283275513298 249057 25 18186814577539421964 335352 9 18410284819328464013 34797466 226 17775012310509263364 4073 2 17968383446308987842 4098825 35 18340487772855487050 4325135 7 18407759239726836804 4339292 15 17774148128798583831 5265222 85 18200872989041517382 5283156 175 18334014994873200735 59755656 520 16660362610309484523 9996256 80 18408039598602919996 > 512.48 22.77 1.94 0.91 27.79 1.04 0.19 -3.88 -2.2 -2.63 -0.08 0.28 -0.06 -0.05 > 1142.493 > 272 > 2 5 10 $$$$