44144298 -OEChem-04252421003D 40 44 0 1 0 0 0 0 0999 V2000 5.2491 2.3791 1.0975 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 -1.1244 -1.9137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7368 -0.5650 1.8267 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6649 -2.3991 0.0582 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.6626 -0.9695 0.8268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -0.1767 1.0327 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5031 -1.0210 -0.4705 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8110 -0.3820 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0464 -2.6539 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 -3.2622 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 -2.2446 1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6251 -2.5087 -2.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7081 -0.1576 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 0.7950 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 0.9198 0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6291 0.6783 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8818 -0.2088 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 1.7425 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6613 1.9699 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 2.8156 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1751 2.9224 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 1.4631 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9767 0.5759 -0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 1.4118 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 -2.0970 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -3.7103 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -3.3316 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -4.2724 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -2.9702 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 -2.1617 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6858 -2.6787 -2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0411 -2.7588 -3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 0.7280 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.8529 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0808 1.6950 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6042 2.0712 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6622 3.6212 -2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 3.8028 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6504 2.1059 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 0.5251 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > 44144298 > 0.6 > 1 2 3 4 > 31 1 -0.18 10 0.27 11 0.26 12 0.28 13 -0.14 15 -0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 3 -0.63 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 -0.11 6 0.72 7 0.87 8 -0.33 9 0.27 > 2 > 8 1 2 acceptor 1 3 anion 1 4 cation 5 2 4 7 10 12 rings 5 5 6 8 14 15 rings 6 13 16 17 22 23 24 rings 6 14 15 18 19 20 21 rings 6 4 5 7 8 9 11 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02A196AA00000001 > 69.4278 > 41.04 > 10165383 225 18129399231261288296 10871710 139 17257661543327246892 10906281 52 18115324357693027909 10948715 1 18411696556521994858 11578080 2 17977415770589725153 11725454 13 18342451530555610166 12403814 3 18193833979977103384 12633257 1 17679569048186614672 12730499 353 18270965627162307877 12788726 201 17907829015296882086 12892183 10 17822007623101493592 13004483 165 17336728476810805990 13134695 92 17403717970525902318 13140716 1 18116424834923262472 13464514 151 17980206283644928900 13583140 156 17750491014755221080 13681431 1 17410773558153139470 14178342 30 17750530498457768137 14223421 5 18190748531337626907 14251740 79 10663282049754176676 14856354 85 17677899114369650224 14955137 171 15387519945409815080 16945 1 18114747139008721843 18219364 16 18202003222206098616 20600515 1 17972619937118467395 21033648 29 18272077323591645928 21524375 3 18339630179423665694 21731228 192 18408315579941997208 21756936 100 18261662775465436416 22149856 69 17462868480389279081 22182313 1 18115889412216918841 23419403 2 17697644023036548214 23526113 38 17763192340697329247 23557571 272 17970088698258522793 23559900 14 17898301510607654831 238 59 18126545843831263109 25 1 18201439108511627688 2748010 2 17971496026029447611 3729539 64 17985573077953398854 495365 180 18056178194891455545 5262128 65 17266377981779721653 5265222 85 18262818349686371454 5845 1 10071432476467052490 633830 44 17131571456655447704 7097593 13 17168410563911388136 81228 2 17836629087499289642 9862522 239 18339910610971191480 9925002 15 17763749093059973797 > 469.1 6.85 3.77 1.79 5.51 1.07 0.26 -7.33 -2.39 -1.01 0.82 -0.31 0.72 2.12 > 1040.439 > 252 > 2 5 10 $$$$