59213047 -OEChem-04242422113D 46 48 0 0 0 0 0 0 0999 V2000 5.3143 -2.2783 -2.1665 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 -0.2337 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 -2.7866 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 1.2579 1.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 2.8132 -0.5411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 1.3206 -0.3146 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 -1.0390 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 0.4489 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 1.4884 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 -0.8360 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8449 0.6493 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 0.0501 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 -1.9020 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -0.4340 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1873 -1.7109 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 -0.1753 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 3.3339 -1.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2688 3.6546 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 0.4347 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2095 -1.0135 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 0.2065 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5851 -1.2419 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3700 -0.6320 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5046 1.1079 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 -3.1348 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 0.6520 3.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2122 1.6585 -0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -2.9093 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 4.2289 -1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7106 2.5958 -2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 3.5996 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 4.6904 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 3.6700 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 3.2900 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6027 -1.4891 -1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3970 0.6786 1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 -0.8009 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5992 1.0804 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1853 1.5133 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 1.7491 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 -4.0051 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 -2.3107 1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 -3.3968 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6482 -0.1106 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 0.2087 3.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 1.4295 3.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 14 1 0 0 0 0 2 24 1 0 0 0 0 3 15 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 59213047 > 0.8 > 2 9 4 8 3 7 6 1 5 > 29 1 -0.18 10 0.31 11 -0.15 12 0.62 13 -0.15 14 0.08 15 0.08 17 0.37 18 0.37 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 3 -0.36 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.84 6 -0.62 7 -0.62 9 0.41 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 9 cation 3 6 7 12 cation 6 16 19 20 21 22 23 rings 6 6 7 8 9 10 12 rings 6 8 10 11 13 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 038784F700000002 > 131.5978 > 40.773 > 10165383 225 17691703189955550588 10319926 262 18194942103657808890 11370993 144 17775570814321921465 11545043 162 18341333378749073683 11552529 35 16198733860062784815 11646440 116 18413395328690772857 12160290 23 18121753094141846237 12236239 1 17022900134113016910 12549972 3 17630308767400030888 12553582 1 18114452427422748875 12623949 98 17631467807069470326 12788726 201 17677323910099774937 13140716 1 18335980969209095321 13402501 40 18272932687449494070 13583140 156 16127516258743306963 13673619 4 18130240306444106950 14022347 108 18187081771364185976 14955137 171 18337689606384326507 15131766 46 15624786523132203264 15361156 5 18273218586231924988 15629462 23 16412389546648983944 16752209 62 18041549244059862693 17138139 8 16734105837023964530 17492 89 18048318048748373259 1813 80 18262805197293555319 19141452 34 18131348639665677287 20600515 1 18115862061147967380 21033648 29 17988633151514445179 21033650 10 17970929764983068028 21065201 7 18335134284915182050 21267235 1 18335710468301178239 22122407 14 16200438000375277491 221357 26 17988079985538351278 22182313 1 18059282181321288372 23366157 5 17389380738695911997 23402539 116 18413099568109204951 23557571 272 18411694361757088948 23559900 14 18413106160762600292 23845131 108 17691699883337168009 3004659 81 18041285438815900718 335352 9 18407759244971272853 3380486 145 17842814862449568789 350125 39 18048876295121118603 46194498 28 18341618127403175236 5104073 3 18337390551447097289 59755656 215 18339080363380340479 59755656 520 17838064705856192561 6049 1 18201431455243929160 621550 5 18201450185432666536 81228 2 18335426724953987873 > 504.39 11.53 3.45 1.71 3.19 1.29 0.81 -6.92 -1.28 -3.85 -0.41 2.1 0.28 3.18 > 1084.831 > 282.8 > 2 5 10 $$$$