54650989 -OEChem-04242402553D 50 53 0 1 0 0 0 0 0999 V2000 3.5489 -1.1113 0.4661 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 -3.4785 1.8869 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 -1.7769 -0.5317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.4865 1.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9083 -1.1489 -0.0298 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8884 1.8791 -1.3232 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2307 -1.6400 -1.2798 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0580 -2.3786 -0.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4214 -0.6732 -1.3739 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1465 -1.0436 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -2.8063 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 0.7437 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 -1.3312 -1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 -0.2198 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 0.6215 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 0.0291 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 -0.7949 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4974 0.3165 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 0.5942 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2323 -0.0838 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 1.1123 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2713 1.5002 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2508 0.6747 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6197 2.0301 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 1.7601 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9556 2.4818 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5202 2.8697 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 3.3604 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 -2.2480 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6461 -3.1982 -0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1291 -0.9458 -2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -3.5079 0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 -1.9804 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 -1.9707 -2.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 0.0348 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 -1.0312 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 0.9476 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -3.7658 2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2313 -1.1477 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4609 0.0255 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 0.4513 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 1.1334 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4240 0.1341 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2193 0.7690 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8486 2.3597 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 2.7960 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 2.4615 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6104 2.8642 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0571 3.5540 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5556 4.4267 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 12 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 22 27 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 54650989 > 0.8 > 1 7 8 14 11 12 18 15 13 17 6 3 16 10 5 2 4 9 > 38 1 1.45 10 -0.11 11 0.28 12 0.38 13 -0.15 14 -0.15 15 -0.01 16 0.03 17 -0.15 18 -0.15 19 -0.17 2 -0.68 20 0.14 21 -0.15 22 -0.15 24 0.14 25 -0.29 26 -0.15 27 -0.15 28 -0.15 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 4 -0.65 41 0.15 42 0.15 47 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 > 6.4 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 5 19 20 23 24 25 rings 6 10 13 14 16 17 18 rings 6 15 21 22 26 27 28 rings > 28 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E86D00000001 > 62.3168 > 45.692 > 10165383 225 17967541177525966574 10670039 82 16916802755074687848 10674148 151 18343308089776247084 11070050 100 17821727221508164323 11578080 2 17895771719742799450 12236239 1 18343302548745916399 12422481 6 18260263006763567693 12596602 18 18411703184432044931 12616971 3 18342444924806433175 12633257 1 17971445590449816418 12788726 201 16917077612065919393 13140716 1 18187635943017105066 13835254 42 17831305264962168986 13878862 14 18266999718348173037 14251764 75 18192433193642649004 14347332 77 7925919175475286687 146900 427 18334574629301760819 14790565 3 18202566159912726417 14840074 17 18334858359215910725 14848178 5 10881665932138544944 14849402 71 18335139774378959770 15142526 21 18337106869015568667 15238133 3 18201993378995494776 15475509 84 17831853560502012800 15840311 113 18341616980399129949 1813 80 9727363441064341898 19377110 9 18337394937500444119 19438510 23 18195519514397162368 20511986 3 18271513248535595293 20567600 247 11025808612906912449 20739085 24 18186522081644617340 21033648 29 18265614462772709552 21033650 10 14189036465359310075 21304303 94 10015572909283985317 21641784 216 15482401863342392811 22122407 14 18268723727316877537 23559900 14 17132121199536922814 249057 3 17775007843347831998 2838139 119 17846212306061046133 3178227 256 18115021910275116250 3411729 13 18413390925362473637 3472631 163 17988647419263926925 38570 142 18339374045054753588 397830 11 18262251001438272323 4340502 62 18260556602311800827 474 4 18410853286980361026 5104073 3 18334570278463239771 57527585 21 17331393685353049956 57724786 102 18409729590608350692 633830 44 18412257354913572758 7288768 16 18189048870696792578 7970288 3 10953735629911855953 9999458 23 18408603630719561222 > 552.51 14.63 3.44 1.54 21.09 0.24 -0.1 11.54 -2.92 -3.97 -1.1 -0.57 -0.57 -1.67 > 1180.828 > 305.7 > 2 5 10 $$$$