12346416 -OEChem-04262400383D 41 43 0 0 0 0 0 0 0999 V2000 1.0088 -2.4791 -0.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 0.2433 0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -1.5412 -0.6735 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 0.7316 0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 0.1177 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2985 -0.1758 1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 0.8060 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 -0.1272 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4684 -0.4125 1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 0.5253 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0961 -0.2563 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -0.5352 1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 0.4025 -1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5288 -1.6774 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2327 2.3245 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -0.4671 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 0.6510 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7214 -1.5360 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 -0.5289 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9861 1.7216 0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 0.5444 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 1.6686 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 0.1595 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2825 0.3118 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9284 0.4088 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3270 0.5001 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 -0.7462 2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9151 0.9447 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 -0.9492 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 0.7224 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 -1.9841 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5962 -2.2477 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1242 -1.9687 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 2.7091 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 2.7199 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8138 2.7307 -1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -2.3634 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7636 -1.4029 -0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 2.6061 1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1013 0.5051 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 2.5052 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 3 37 1 0 0 0 0 4 11 2 0 0 0 0 4 17 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 13 2 0 0 0 0 10 28 1 0 0 0 0 11 18 1 0 0 0 0 12 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 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 12346416 > 0.6 > 1 3 9 7 13 10 14 8 15 11 2 12 4 5 6 > 29 1 -0.57 10 -0.15 11 0.36 12 -0.15 13 -0.15 16 0.12 17 0.18 18 0.63 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 37 0.37 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 5 0.1 6 0.37 7 0.37 8 0.09 9 -0.15 > 4 > 7 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 6 16 17 19 20 21 22 rings 6 3 4 11 16 17 18 rings 6 5 8 9 10 12 13 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00BC643000000001 > 76.0962 > 35.551 > 10 15 18262232335220474200 11089746 13 16415192386624538616 11287383 113 18409732884584126251 12236239 1 16702023067220148014 12403259 415 18409451388090289908 12596602 18 15647055984243725060 12616971 3 17203611471207278974 12730499 353 18413112758070133414 13073987 5 17821728300125041699 13402501 40 18335414660417545596 13533116 47 17749943350637665114 13583140 156 18272929436675968669 13760787 5 17346881130878717109 14386348 63 18260271841067501274 14528608 73 18060412525775646444 15183329 4 15913330195167054808 16079462 125 18261100847218327085 17349148 13 14634873028732648323 17844677 252 18187653522033150861 17980427 23 16443072711465310335 18785283 64 18044100278572241524 19489759 90 17312821589545348345 200 152 17703789202155813945 20645477 70 18059012783492155014 21033648 29 18338503218644635720 21150785 3 17774991393949966797 21236236 1 18058164102070571815 21315763 129 18186521029161585509 21623969 137 18343591762700001227 220451 1 14261360145474049485 22079108 93 18059858419175835282 23402539 116 17458341948907096199 23557571 272 18040444282376881999 23559900 14 17750242404393616158 2916195 48 18260827111603768065 29717793 49 16487259846460899116 3004659 81 12823032910799930268 335352 9 18202002136771109598 3545911 37 18343024414578379194 4073 2 18186806872251755739 4325135 7 18201719604605164143 4340502 62 18272942642957092338 474 4 17988643030060232752 5104073 3 18188210888639338243 5283173 99 18261108522393683741 542803 24 16630528440152051800 59755656 215 18341050727425551358 8272917 22 17917718963638259998 > 431.94 15.02 1.83 1.22 0.82 0.02 -0.05 4.05 -2.14 0.54 0.27 0.96 -0.07 2.58 > 932.448 > 236.4 > 2 5 10 $$$$