3476986 -OEChem-05122416213D 38 41 0 1 0 0 0 0 0999 V2000 0.5287 1.9874 -1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 2.5025 0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 0.7827 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 -0.7433 -0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 1.6959 -0.2073 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5109 2.7105 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 2.2396 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 0.4252 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 1.5707 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 0.2326 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 -0.0614 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 -0.8472 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 0.0634 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -2.1092 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 -1.3839 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1252 0.3579 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3121 -1.2015 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 -2.2852 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8576 -2.2414 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 -0.4995 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7896 -1.3967 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0916 -1.7991 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3501 3.7400 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 2.6735 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 2.5379 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2517 2.6572 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 2.9338 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 0.9086 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -2.9704 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -1.7625 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 1.3607 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 -3.2771 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7563 -3.2506 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1861 -0.1562 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 -1.6049 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1046 -2.2304 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3187 -0.5057 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9486 -2.4661 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 27 1 0 0 0 0 2 9 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 8 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 3476986 > 0.6 > 2 1 > 30 1 -0.68 10 0.09 11 0.1 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 -0.15 27 0.4 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 4 -0.63 5 0.4 7 0.37 8 0.44 9 0.42 > 1.6 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 3 3 4 8 cation 5 3 5 6 7 8 rings 6 10 12 13 14 17 18 rings 6 11 15 16 19 20 22 rings 6 4 5 8 9 10 12 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00350DFA00000002 > 75.3738 > 40.718 > 10616163 171 18340489937339954918 10967382 1 18267867374565835234 11135609 12 17896617252526347003 11806522 49 18409730647048544150 11963148 33 17614281491055688659 12506688 2 18412547643199695137 12553582 1 18267048118434571883 12596602 18 15769763684857934443 13140716 1 18412273830724105161 13402501 40 18409449189057141034 13533116 47 18200594821553017611 13544653 18 18409453600267498731 13583140 156 14117230590722318131 138480 1 18339643455015194545 13862211 1 18411133615602107002 14787075 74 18334583434448889114 14790565 3 17401208266390101460 14863182 85 18192720170250192284 14866123 147 17980202981210516147 15196674 1 18410292540503268697 15352361 1 18410856551234828627 15475509 84 17845671269595337497 15927050 60 17694782218224580724 17357779 13 18336533950395411669 17492 89 18121500421633021475 1813 80 17821445768037938284 19141452 34 18266465295767828801 200 152 18202843253727324603 20028762 73 18060132184592084255 20261772 1 17989200460527511606 20374829 77 18261388927575027403 20403669 9 18412267216084579183 20645477 70 18335697307988185129 21033648 29 17130686315456494874 21033650 10 16660636311611550029 21250096 35 18413107268953989195 21267235 1 18411144627476098375 221490 88 18409451422481761371 22182313 1 18264183924909216364 23402539 116 18335136462416199750 23557571 272 18127978512135710542 23559900 14 18409721893979398841 2871803 45 18334292050275829322 3004659 81 18113897169270561910 3286 77 18412261731653870236 329604 57 18335988601619051566 335352 9 18410292480980472789 3421961 26 18341330088682396200 350125 39 18411981382206497952 4214541 1 18410855430627867169 46194498 28 17459466831175527269 463206 1 18268429212619333183 465052 167 18272656770023489782 5104073 3 18343018874086541840 5283173 99 18115579345189660653 6443956 14 18409449219311387349 8863177 126 17824841159478377811 9709674 26 18341615854579556703 > 431.05 10.44 3.01 0.79 1.36 0.91 0.1 -7.9 -0.07 -0.18 -0.22 0.05 0.18 0.58 > 964.293 > 228.3 > 2 5 10 $$$$