60138204 -OEChem-04252423013D 44 47 0 0 0 0 0 0 0999 V2000 0.9787 2.4598 -0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4183 -0.6793 0.0630 O 0 5 0 0 0 0 0 0 0 0 0 0 5.7642 1.4105 -0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 -3.6026 -0.1762 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6085 0.7203 -0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1575 -1.5296 0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5109 0.1850 -0.0008 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.1896 -1.2294 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5008 -2.0692 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 -2.0747 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8429 -2.7853 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 -2.7915 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 -0.6621 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 1.2648 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -1.0734 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 0.2815 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 1.6493 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1294 0.7042 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 -2.0078 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 2.5674 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 1.6331 1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 -0.2368 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.5921 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9467 3.4694 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 2.5350 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 3.4533 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 -0.4588 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 -2.8197 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 -1.4368 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 -1.4380 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5304 -2.8233 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0027 -3.4312 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -2.0587 1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -2.0659 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -3.4418 -2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -4.3141 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 1.7656 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2955 -3.0694 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2109 2.5862 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 0.9443 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 -2.3545 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 4.1828 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 2.5264 1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6573 4.1561 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 36 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 60138204 > 0.8 > 1 2 3 > 33 1 -0.57 11 0.27 12 0.27 13 0.45 14 0.54 15 0.18 16 0.09 17 0.12 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.52 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.24 6 -0.63 7 0.91 8 0.06 > 4.2 > 10 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 6 15 16 18 19 22 23 rings 6 17 20 21 24 25 26 rings 6 4 8 9 10 11 12 rings 6 5 6 13 14 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0395A2DC00000001 > 90.1971 > 50.857 > 10411042 1 18193839473272319651 10670039 82 18189631587113298228 1100329 8 17903066738448092058 11045515 52 18192986243949167087 11101153 10 18191592071795367628 12422481 6 18052572957184500179 12553582 1 18267297827575010322 12643181 29 18054516803570018582 12788726 201 18337377297721788571 13004483 165 18268423706650237459 13140716 1 18337952269172418946 13617811 41 17758677033321945668 13631057 29 18341045323955947854 138480 1 16320339365426951619 140371 6 18116157860030715650 14508225 48 18266729359168401589 14790565 3 17907863898837196072 15131766 46 15192730220218944384 15927050 60 18194119608098070515 16087824 20 18410292490156184005 17138139 8 17624649615870880165 17980427 23 17894641370307620572 1813 80 18126303062410198399 19427546 20 18408605872544608700 19591789 44 18048879589867475763 20101258 96 18336836393413205545 21033648 144 18341036433859526804 21041028 32 18265059218180416811 21202864 24 18340778048510383177 21236236 1 18411982459562456456 21307412 95 17483975782946732590 21641784 216 18115882947774609764 22182313 1 17916602954904080278 22224240 67 18195818371465605713 23227448 37 18337392643233560324 23402539 116 18339078306096533326 23558518 356 18187651327056475288 23559900 14 18268978942362561777 23598288 3 18341601590766690262 25147074 1 18189067515434810468 2747138 104 18193001641454357394 283562 15 18336259141087131563 34934 24 18263081011888407288 350125 39 18339929310842580048 5104073 3 18410285901227582970 5171179 24 17986381398792744016 5309563 4 18121500417047903795 550186 72 18337112392581777852 5969126 39 18341886454514444775 633830 44 17483117038236672285 70251023 43 18198051689206463875 7164475 11 18337674221094073437 81228 2 18335688482220977001 > 497.54 10.42 4.58 1.04 16.74 0.09 -0.05 0.02 0.43 -8.15 -0.49 -1.27 -0.2 -0.41 > 1094.415 > 265.5 > 2 5 10 $$$$