2817037 -OEChem-09192613003D 47 50 0 1 0 0 0 0 0999 V2000 -0.9447 0.7934 -0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2508 -1.0651 1.9167 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 2.4265 -0.2547 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 1.0757 -0.5003 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7767 1.0636 1.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 0.2484 0.5382 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 1.4910 1.1807 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 1.7064 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 0.5729 -1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1483 -0.1683 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 -0.5151 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 1.8373 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6611 -1.0463 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9381 -1.7207 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 1.3134 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 2.1169 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 -0.4662 1.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 -0.2239 1.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 1.6205 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3194 -2.2647 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 -2.5996 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 -0.4032 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 0.0490 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -1.4819 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 -0.5826 -2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9913 -2.1135 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 -1.6638 -1.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2278 2.2712 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 2.4047 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6337 0.8679 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2807 0.2650 -2.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 2.8856 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 1.8257 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7867 -0.8104 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8071 -1.9794 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 2.3455 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 3.0086 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 -0.0979 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6931 -1.5484 1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 1.9218 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 -2.9616 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9453 -3.5525 0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 0.8532 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.8421 1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 -0.2399 -3.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5189 -2.9499 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1541 -2.1559 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 18 2 0 0 0 0 3 19 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 15 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 2817037 > 0.8 > 1 46 21 14 22 8 2 24 41 32 12 7 25 47 13 55 52 3 9 30 44 10 40 31 28 37 23 49 54 5 26 38 11 51 20 50 48 18 33 16 53 29 6 27 45 43 19 36 34 35 42 4 15 17 39 > 37 1 -0.57 10 0.1 11 -0.14 12 0.43 13 -0.15 14 -0.15 15 0.57 16 0.36 17 0.36 18 0.57 19 0.57 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 34 0.15 35 0.15 4 -0.84 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.36 6 -0.48 7 -0.43 8 0.37 9 0.14 > 6.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 7 donor 5 4 8 9 10 11 rings 6 10 11 13 14 20 21 rings 6 22 23 24 25 26 27 rings 6 5 6 16 17 18 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002AFC0D00000001 > 105.159 > 45.763 > 10319926 262 11599732800084659613 10670039 82 17312819372704063159 10883706 89 10951226450140620692 11961588 58 16443636787174604360 12422481 6 11167949030585260050 12633257 1 13901894610267082592 12969540 114 14707215422057203576 13103583 49 13758351167794422132 13690498 29 18259985985735845327 13782708 43 17917710210104774031 13911987 19 13984378881808630017 13914758 101 15410613663055103105 14251751 18 18342460335433862862 14251764 30 18202285826822544103 14444916 359 18335989697405859611 14528608 73 17240199941098648468 14840074 17 15068341207312516879 14931854 50 17895460510903073343 14950920 106 13470105428913847381 15183329 4 18259989249605385802 15188451 53 14764331774577461637 15510800 12 17632305510871584734 15575132 122 15791723071369590623 17870717 6 18334570249078391685 1813 80 15769780186074683816 193927 3 17846785083342479448 20567600 247 17988921154662168710 20775438 99 17975125749830177342 21315764 119 18042122063937509303 21623969 137 17346598565144188294 21682296 61 17632581508952154647 22061861 79 18272650168753356911 22393880 68 18186792582927015489 23559900 14 18337099159871441049 25122255 55 18272370880020585983 2748736 6 11818990807335772222 2838139 119 14996284708654195046 3089732 80 18202286909043760487 312425 54 13470694723990876212 3459 39 10881690138827173108 34797466 226 18189049957751130429 3663271 9 12679170605591558910 439807 62 18409172108216933719 484985 159 18201447961156630659 5104073 3 17561084700236020072 5364581 5 10447632613695109583 6608658 132 16298380241261749813 6823239 73 18409719677507132193 7918774 8 17846787290744653630 7970288 3 18130508535615225710 8863177 126 18200874083930909454 > 518.12 17.51 2.61 1.79 2.28 0.16 0.25 10.65 9.33 -0.89 -0.29 0.83 0.12 1.98 > 1127.741 > 281.9 > 2 5 10 $$$$