5832259 -OEChem-04232401293D 45 47 0 0 0 0 0 0 0999 V2000 -1.0223 1.4137 2.9635 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7056 0.4192 1.9651 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 -0.0346 -0.4813 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5771 0.9633 1.9339 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4533 1.7633 -0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 0.4302 -0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 -1.7669 0.1126 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -0.2199 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8199 -2.4276 0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 -1.4340 0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3166 -1.3938 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2076 0.1269 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -1.9064 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8492 0.5422 -1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 -1.4882 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6628 -1.7864 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 0.5769 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 1.0741 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 0.7114 -1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 1.6800 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 1.3173 -1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 1.8017 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 2.4334 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3187 -0.4477 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2896 -2.3483 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 -1.8516 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 0.6048 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0021 0.5003 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 -3.0006 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 -1.5307 1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 0.2127 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 1.6375 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0178 -1.8121 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 -1.9977 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7936 -1.3556 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4872 -1.4365 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7459 -2.8747 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 0.3360 -2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8262 2.0670 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 1.4056 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 3.5223 -0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3535 0.0393 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4373 -3.4064 0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2934 -2.3135 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2217 -2.0721 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 23 2 0 0 0 0 6 24 1 0 0 0 0 6 42 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 24 2 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 25 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 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 25 43 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > 5832259 > 0.8 > 3 22 29 10 20 25 9 17 33 18 30 16 21 24 6 11 19 26 27 12 23 5 32 28 14 31 2 15 1 8 13 7 4 > 29 1 -0.52 10 -0.34 14 0.37 15 0.37 17 0.1 18 0.13 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 0.09 23 0.3 24 0.27 25 0.04 3 -0.84 38 0.15 39 0.15 4 0.91 40 0.15 41 0.06 42 0.4 43 0.15 44 0.36 45 0.36 5 -0.49 6 -0.44 7 0.45 8 -0.34 9 -0.87 > 6.2 > 11 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 1 5 acceptor 1 6 donor 1 9 donor 4 6 7 8 24 cation 5 7 8 10 24 25 rings 6 17 18 19 20 21 22 rings 6 3 11 12 13 14 15 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0058FE4300000003 > 85.907 > 55.903 > 11595378 159 16056608620608027863 11796584 16 18200601409779791791 12107183 9 18267028258674912209 12596599 1 18199480882914089182 12596602 18 17918275338207643824 12788726 201 17489041442767179697 12892183 10 16845293766395030428 12895836 83 12685099197741604774 13402501 40 18259982669684060702 13533116 47 18341894150990220384 13540713 4 15287068270733143949 13685833 64 18334293184215637455 13782708 43 18198339757796835207 14251751 18 18337389439378062991 15163728 17 13046762580016652711 15183329 4 18187638086226176661 15475509 35 17985262121894185579 15475509 8 16878220883914259173 15927050 60 17837488923336212382 17349148 13 17846224379525130997 19784866 240 18410858758700085557 20567600 247 18338510936996129119 20645477 70 18113895000839786788 20691028 202 10807058584460411690 21033648 29 14189313555849592555 21033650 10 16370997451984242460 21304303 282 17342380684143399889 21344244 181 17459191931857544187 21756936 100 8790590499577815692 23559900 14 18335411417717081253 23569914 2 8911673628755110131 2838139 119 9295291620941138266 3004659 81 18113332025026501006 33382 64 18337393850345924679 3421961 26 18409162247193490420 3472631 163 11025801989776997090 3886686 26 16766788506700748270 404807 14 17833270822601312847 4072396 5 17275112755865275949 46194498 28 17386002935568803660 463206 1 18265613362918501783 465052 167 18413389847742440454 5104073 3 18131635594899494337 5207 123 18333167262955180316 56638632 10 11023523797131354731 58260988 647 18259707800429835499 59682541 35 18341034295518902632 59682541 52 18114456859792043295 59755656 215 17241032263681378591 7970288 3 18265328418267793726 960060 61 17530970198190925196 > 462.9 13.88 2.62 1.58 2.18 0.72 -1.11 11.8 1.46 2.21 0.05 -1.2 -0.93 -0.46 > 984.114 > 257.7 > 2 5 10 $$$$