59361926 -OEChem-04182402353D 55 58 0 0 0 0 0 0 0999 V2000 -2.9742 3.8514 1.0848 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 -0.5729 0.7032 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 0.0891 -0.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1975 -2.6278 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7059 -1.8728 -0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5129 0.3870 -0.2072 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 2.7079 0.3732 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 1.1899 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8194 0.1606 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5602 -0.3389 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0462 0.9416 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 -1.3662 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -1.1112 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 1.6481 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 1.8829 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1048 2.4465 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 0.8599 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 1.0872 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 3.1336 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8150 0.1624 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 0.3907 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 2.3378 -0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 3.3610 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 -0.8360 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0604 -0.6783 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 -1.0733 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -1.7388 -1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 -3.5001 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0005 -2.2136 1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7169 -2.8791 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2426 -3.1165 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8345 -2.7121 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 1.7330 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -1.9278 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -0.1212 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 3.9486 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 1.0923 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 0.4034 -1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2312 1.1932 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0253 0.6939 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0742 2.5875 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 4.3346 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7984 -0.1180 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4921 -0.9429 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0484 -0.3788 2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 -1.5666 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -3.6577 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7802 -3.0939 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 -4.4632 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4096 -2.3988 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9052 -3.5824 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8406 -4.0045 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5060 -3.6086 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5889 -2.2022 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2638 -3.0146 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 25 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 30 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 59361926 > 1 > 1 46 13 41 11 22 47 45 27 32 38 2 40 12 10 33 17 23 19 31 14 42 16 39 29 37 6 44 8 35 24 3 4 18 30 36 7 34 20 5 26 15 43 25 9 28 21 > 41 1 -0.18 10 0.08 11 -0.15 12 0.08 13 -0.15 14 0.62 16 0.49 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.28 21 0.42 22 -0.15 23 -0.15 24 -0.14 25 0.28 26 -0.15 27 -0.15 28 0.28 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.36 41 0.15 42 0.15 45 0.15 46 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.62 9 0.31 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 6 7 14 cation 6 15 17 18 19 22 23 rings 6 24 26 27 29 30 31 rings 6 6 7 8 9 14 16 rings 6 8 9 10 11 12 13 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0389CA8600000001 > 120.14 > 50.789 > 10 15 11672060843849320524 10119406 146 18259989275881637499 10319926 262 18201434723935821848 10622 236 17912915372945447775 10939801 23 18342458201694712956 117089 54 18118696645164679746 11963148 33 18117276944626930266 12107183 9 18193849145612906912 12422481 6 17775000130219207438 12539765 74 11674865685243394513 12592606 108 18410291428064995847 13165053 103 18129371610584785535 13248334 5 18192152818700176108 1361 4 18263650718189453402 14017579 52 18060421283383944679 14068700 675 18262523590244159116 14216079 64 18410011022856648326 15198563 99 16950831549792266133 15392192 104 17203328932086306558 17492 89 18337677528651680536 18393751 57 12679463075584554148 18603816 31 17845924217668026775 19301676 85 18336547239394308867 19841028 212 18409163354973175906 20028762 73 18410576150891803834 2026 5 18337670823733517055 20982279 24 17896057536952922987 21033648 29 14332864655272898577 21057603 238 17458627865740756843 23522609 53 17900860113871020860 23559900 14 18337670939903200145 23569917 315 18341899632202849743 23569943 247 18342740737249349187 25025965 108 18131059460103843319 2748736 6 10231751146828842754 3004659 81 18188488085713109521 3383291 50 18410575071990005626 406291 66 18411136922484007022 42767 46 18260263024080496146 474113 269 18342170090445053495 4756088 132 17691402331897597242 5080951 261 15625638558475838885 5104073 3 18130515201499635848 5265222 85 10665230358593995481 5470011 282 17095817585415841734 559249 180 18336549309067171104 5718773 13 18411419505551620092 5758199 1 9727631709042763716 6058803 2 18265357129818628324 6081469 158 18040995146466289447 6712543 237 16702300135903714590 9962374 69 18341607161813286222 > 626.98 26.96 4.66 1.06 9.87 0.73 0.07 -32.85 -1.96 0.61 0.04 0.5 -0.25 -2.66 > 1355.094 > 345.3 > 2 5 10 $$$$