53317889 -OEChem-05032421453D 51 53 0 1 0 0 0 0 0999 V2000 -0.4153 -2.3224 0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0863 1.1640 1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 -0.3668 -0.4864 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 -0.7150 -0.5471 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3462 0.5533 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7486 0.7647 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 -0.1766 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 -0.6600 -0.1984 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6216 -0.0494 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 1.9162 0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 -0.1569 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1161 1.3617 1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 -0.6836 1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7223 1.3155 -1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 -1.2357 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 -1.4045 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.0769 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 -1.0874 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 0.3319 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7936 0.3264 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6448 0.9803 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 1.2213 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3965 -0.5623 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7948 -1.7520 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 0.5892 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0552 -0.8583 -1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 2.5238 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 2.5918 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9414 -1.0037 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 0.3832 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4181 1.6980 2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1138 1.7713 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5326 -1.7800 1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8413 -0.3564 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5196 1.8990 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2088 1.9689 -2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1931 0.5051 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 0.5430 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 -2.4798 -0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9906 0.2231 -0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 -1.1926 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.7978 1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0515 -1.8048 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7549 -1.2147 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 0.4852 2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 1.0866 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 1.0796 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5432 0.4731 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5205 1.5705 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6923 0.2918 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1183 1.9929 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 38 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 40 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 53317889 > 0.8 > 1 62 15 34 22 63 47 17 58 18 44 21 36 71 10 49 55 8 30 20 59 73 45 25 42 33 11 48 66 38 51 64 32 6 37 46 40 67 24 70 3 35 60 4 16 72 50 23 2 39 27 57 68 14 12 61 19 28 26 65 13 41 69 52 5 9 29 53 31 54 7 43 56 > 14 1 -0.57 15 0.69 16 0.3 19 0.3 2 -0.57 20 0.3 21 0.57 22 0.06 3 -0.73 38 0.37 4 -0.73 40 0.37 5 -0.66 8 0.3 > 7.4 > 6 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 6 5 16 17 18 19 20 rings 8 6 7 8 9 10 11 12 13 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 032D910100000001 > 46.7421 > 30.498 > 10 15 17894918463615900280 10498660 4 18130227055847448153 10670039 82 18202009789791589784 11128504 68 16702303442458410095 11315181 36 15357700820655066279 11796584 16 9583526390902136692 12403259 118 17385730209551192319 12507557 5 18041001756463402357 12523318 42 17313677043941161955 12596602 18 17458062677164342616 12633257 1 14418140620753937218 12730499 353 17846508045204447654 13583140 156 17603865637089797803 13631057 29 18198334251501419495 13668630 136 11095885990413067756 13685833 64 9007057980766872820 13914758 101 14056990638592602623 14123256 34 8646491860063672848 14251751 18 8142083156868765072 14251752 14 12175632754044075890 14251764 18 15285644304595926655 14341114 176 14996277007957259044 14341114 328 16225774025138796214 14528608 73 16630522942831211796 14849402 71 15647631089518694948 15183329 4 16630532821646324476 15188451 53 14924235970933790179 15238133 3 16950289507517555406 15575132 122 17775284907709678929 15788980 27 10159694681554683475 17780758 139 12829209970902369037 17857418 61 12685089302189585530 17870717 6 12175623967131656301 1813 80 9223226381703375971 18186145 218 16630525098768092495 18335252 98 18060420248955468199 193927 3 8862943896297314158 19489759 90 17167582696269793465 20281389 69 18410292536656869872 20374829 77 9583522005624411522 20567600 254 18410569587495479718 21033648 29 17968383355544611543 21150785 3 16702013206033421533 21315763 191 10735875110227978749 21403212 168 12035719874758121229 221357 26 16343984697673395048 2297311 6 13326852245491324067 23198884 109 15841838858354623939 23402655 69 16773800298915453862 23559900 14 17314800585563389715 26918003 58 13479134605205051111 2767999 5 18341609326376816712 2838139 119 17989484126375113440 2916195 48 18413388756572748810 300161 21 17676203555158734815 3004659 81 14692302707748815036 312425 54 14634867552597111744 314173 85 11602818008163392598 341906 21 17967820422612641111 351380 3 10231757790467958004 3545911 37 17917996095922992595 44062 13 10519695675405415593 465052 167 9367342665364676544 474 4 18341893008534006006 497634 4 15841550774056429441 5104073 3 17749676173543499995 542803 24 16702305637503313383 543368 44 17275385421674054393 559249 180 8214153949552125199 5924683 9 16081661066641545507 59682541 52 17489035860053169102 633830 44 18200037218322586023 8863177 126 10807349958750683637 90127 26 18270130002219076387 960060 61 14333411142653239710 > 426.07 16.47 1.7 1.52 10.3 0.1 -0.02 -8.56 -0.09 -0.14 -0.02 -0.14 -0.18 0.88 > 880.018 > 240.5 > 2 5 10 $$$$