5477219 -OEChem-05082406353D 55 57 0 0 0 0 0 0 0999 V2000 -4.4303 1.6764 -0.6597 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 4.0244 -0.8423 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 -4.6540 0.8461 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8427 3.1124 1.2283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 -3.8330 -1.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1842 -0.0208 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6792 -0.6444 0.2583 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0873 0.9578 0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 -1.2331 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7927 0.2101 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9679 -0.1662 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 0.1949 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 -1.9718 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 1.1301 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3889 2.0590 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -2.3821 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -0.7316 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 1.3798 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 0.6663 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 -0.0502 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -0.5034 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9009 1.6079 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1327 -0.8563 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 0.9075 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2601 1.7886 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3594 -2.9863 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3601 -0.2033 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4214 1.0979 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3605 3.0942 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -3.6706 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7323 1.3558 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0344 0.4668 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 -1.4859 -1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7882 -1.0726 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -1.9763 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0845 -2.2731 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 2.5858 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 1.6161 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 -2.5890 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 -2.1137 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -1.6580 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 2.1515 1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0571 -1.0837 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 -1.2538 -1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5157 2.5248 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1231 -1.8719 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6976 1.9450 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3163 2.8010 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3380 -3.0403 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 -3.9812 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6229 -2.7287 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2776 -0.7178 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3872 1.5851 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2845 4.6973 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 -5.4918 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 29 1 0 0 0 0 2 54 1 0 0 0 0 3 30 1 0 0 0 0 3 55 1 0 0 0 0 4 29 2 0 0 0 0 5 30 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 23 2 0 0 0 0 12 20 1 0 0 0 0 13 26 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 25 2 0 0 0 0 15 29 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 30 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 M CHG 1 7 1 M END > 5477219 > 1 > 1 31 29 3 26 24 22 17 23 21 8 13 20 6 19 10 27 2 12 16 25 15 9 14 5 11 7 4 30 18 28 > 41 1 -0.08 10 0.1 11 0.33 12 0.33 13 0.51 14 0.04 15 0.06 16 0.06 17 -0.15 18 -0.15 19 0.03 2 -0.65 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.18 25 -0.15 27 -0.15 28 -0.15 29 0.66 3 -0.65 30 0.66 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 54 0.5 55 0.5 6 -0.84 7 -0.18 8 0.37 9 0.37 > 10 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 3 2 4 29 anion 3 3 5 30 anion 5 1 7 11 12 14 rings 6 10 17 18 19 21 22 rings 6 11 14 23 25 27 28 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0053936300000001 > 80.8623 > 50.933 > 10 15 18334573585915066121 10050765 1 18266741290503751056 10411042 1 18051131394588584254 10554248 39 18341037536942916245 10673678 19 18192721270385124292 10835480 77 18410290333006688221 11315181 36 18272373097236813921 11524674 6 17775563123022555575 117089 54 17625268503205136062 11719270 70 17917428679589173671 13383665 225 17968112893065242652 13533116 47 18343862204184939730 1361 4 18410855503590362707 13782708 43 18261109608951643295 14347424 109 18412542081196045274 14400156 413 18410001131126038180 14461889 52 18188490297784421120 15183329 4 18271250426332721691 15419008 91 17749657537749585301 15461852 350 17632014269360360061 1577012 14 17846773036154224613 15927050 60 18269271438842896302 19315958 150 18407762551705810601 20505436 4 17988076820638162652 21130935 74 18410014317255047571 23522609 53 17916608491143948249 23559900 14 18412538843418581609 24771293 8 17969219117700430716 25269216 80 14852762183300696419 255183 451 18128826231944341774 3004659 81 18115028502332457915 4073 2 18261114135646628891 4144715 1 18259709990831884297 4340502 62 17748819752991360040 4874694 18 18336256933399783051 5104073 3 17988079985142959864 9831232 110 18192711150940703350 9962374 69 18130497545042049750 > 587.8 25.8 4.43 0.87 18.87 3.08 0 -5.22 0.84 -13.07 -0.09 -0.51 0.03 1.17 > 1237.006 > 332.2 > 2 5 10 $$$$