10926251 -OEChem-04262402463D 45 49 0 1 0 0 0 0 0999 V2000 2.2130 2.7110 0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5132 -1.9608 -0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 1.1630 0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2885 0.3188 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5541 -1.4581 -0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 1.3104 -0.2926 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -0.1291 -0.4540 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8065 -0.6977 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -0.6710 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 2.2925 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 -0.3518 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 2.1440 0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 0.3603 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7203 0.9933 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 1.6272 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 -1.9770 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1779 -1.3954 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 0.1438 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0855 1.2732 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 -1.0769 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9477 0.2214 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 -1.1728 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3199 -2.2245 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6407 -1.0687 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6674 1.3655 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0437 -1.7405 1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -0.2971 -1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 -0.3466 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 -1.7904 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 2.2004 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 3.2893 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 3.0786 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2985 2.0190 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 -2.7937 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -2.4309 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4596 2.2919 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 -3.2454 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3805 -1.3413 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0922 -1.1951 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8755 2.4382 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 1.0288 -1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5851 0.8559 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1173 -1.9349 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5531 -2.6293 1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 -0.8849 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 16 23 2 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 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 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 10926251 > 0.6 > 1 6 5 3 4 2 > 30 1 -0.57 10 0.3 11 -0.14 12 0.14 13 0.09 14 -0.14 15 0.54 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.08 23 -0.15 24 0.56 25 0.28 26 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.36 6 -0.66 7 0.44 8 0.14 9 -0.14 > 3.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 4 20 21 24 rings 5 6 7 9 13 15 rings 6 11 14 17 19 20 21 rings 6 9 13 16 18 22 23 rings 7 6 7 8 10 11 12 14 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00A6B8AB00000001 > 94.7464 > 51.038 > 10 15 18201706363679842602 10447042 23 18410851070740326358 10595046 47 18412827975715130907 10835480 77 18410566289114207413 10906281 52 18263947534008454633 11719270 70 18343578525832691878 11963148 33 18411694379307197814 12011746 2 18410864286797762180 12107183 9 17692538805806772275 12166972 35 17966972720480193860 12236239 1 18409449189536558735 12403260 363 18410295795856740864 12516196 113 18202282519803058769 13140716 1 17762330715251228448 13533116 47 18334292059440699234 13685833 64 18335988636068499691 13862211 1 18408322159673749618 14341114 176 18411987965784460919 14790565 3 17760093204646472788 15183329 4 18409732846119415419 15196674 1 18410858741493926817 15352361 1 18411702075934693927 15788980 27 18259990370623102259 15927050 60 17624411283487365396 17349148 13 18333735701697451048 17492 89 18199190594295637871 17857418 61 18411700984902386847 1813 80 17530970172004546076 18681886 176 18271805778330760320 200 152 18201720665419550241 20028762 73 18343862203995925662 20511986 3 18336816546400914111 21033650 10 16370999647308564549 21267235 1 18411990143391168639 21279426 13 18263641779803387037 22393880 68 18041549270620755989 23402539 116 18412542098665928343 23522609 53 18122659156053372856 23559900 14 18338793533022607641 3004659 81 18187364324367190162 335352 9 18410293589182352869 34797466 226 16845579750908319864 350125 39 18413109476166525541 4073 2 18113906000187929931 4214541 1 18411983529658302553 4340502 62 15195565689356789510 439807 62 18266177413459840687 46194498 28 17604148237437916701 463206 1 18270962483241206527 465052 167 18343024406120508510 474113 269 17605813855773006354 5104073 3 18412830178774813840 5283173 99 18115581544228993821 59755656 215 18411142463012749278 67856867 119 18341611572418028185 7495541 125 17560797771019653395 9709674 26 18410020948389094787 9849439 229 15334374471324448585 9981440 41 17255683522019868641 > 500.74 14.99 2.55 0.8 5.15 0.56 -0.09 -5.82 -0.1 -1.21 0.02 -0.45 -0.07 -0.88 > 1124.347 > 263.9 > 2 5 10 $$$$