10519659 -OEChem-03282420343D 44 46 0 1 0 0 0 0 0999 V2000 -0.5236 -0.0071 0.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 2.7517 0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 1.8080 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 -2.1338 0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6865 -2.0546 -1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 -0.4644 -0.8053 N 0 0 2 0 0 0 0 0 0 0 0 0 3.2718 0.0926 0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6419 -1.7616 -0.6582 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8241 0.5884 0.8059 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6145 -1.1015 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -2.3310 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 -1.4507 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7892 -0.5371 0.6142 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6883 -0.5939 -1.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5441 1.7670 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -0.9195 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 3.9381 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8408 -0.2415 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -0.8425 -0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0053 0.9874 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -0.1886 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2318 1.6413 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 1.0533 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 0.9089 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 -2.4342 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 0.9629 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1132 -1.0578 2.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6937 -1.1461 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0626 -2.9652 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -2.9374 1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -0.9926 -1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -2.4149 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7968 -1.1419 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6724 -1.0169 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3366 -1.2222 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 0.3950 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 4.3972 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 3.7049 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 4.6421 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 1.4624 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 -0.6347 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 2.6069 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2237 1.5622 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 -2.2997 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 19 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 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 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 10519659 > 0.8 > 2 38 32 37 25 27 22 41 8 26 24 31 34 33 16 19 43 20 5 35 28 30 1 29 10 6 21 9 39 36 14 17 23 13 40 42 15 7 12 18 4 11 3 > 25 1 -0.43 13 0.28 14 0.27 15 0.66 16 0.63 17 0.28 18 0.09 19 0.08 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.57 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 -0.53 6 -0.81 7 0.27 8 0.27 9 0.06 > 6.2 > 6 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 6 18 19 20 21 22 23 rings 8 6 7 8 9 10 11 12 13 rings > 23 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 00A0846B00000002 > 67.4636 > 30.446 > 10906281 52 18260840314939800200 11405975 8 18410292528040568211 116883 192 18269559338509802612 12553582 1 18335986372193226344 12633257 1 18334851701731089179 13134695 92 18261108548089056524 13583140 156 18040724666680021403 15163728 17 17463150263637745580 15210252 30 18115324297368268588 15238133 3 18260265222913307786 15442244 35 18411416181157158481 15475509 8 17984165680793226548 15664445 248 18341345409664022308 15788980 27 16128650826041709439 15848700 24 18340767040266324288 1601671 61 18412268298711230190 17349148 13 18059573555749346939 17492 89 18341048626976397783 17818456 19 17916874504332864393 17844677 252 18409735088577614771 17980427 23 18129075953383593048 18186145 218 18408878534464601403 18335252 114 18119798129026041037 18681886 176 18059853995744440690 19078846 21 18261670363975965472 21033648 144 18188481497174846421 21033648 29 16733251414021500285 21267235 1 18343027692371882771 21421861 104 17754170882404588146 21709351 56 18413101779779985607 21860390 5 18411138077846281348 22289505 5 18334854970259418908 22393880 68 18198350743526145324 2255824 54 18409448124231818570 23402539 116 18340478955050478794 23557571 272 16629972027471314201 23558518 356 17825672424000713547 23559900 14 18131066043348736458 3004659 81 18273494568251256057 3060560 45 18273501165379493694 312423 11 18200605803546932107 345986 75 17317301944551432842 34934 24 18409167714739456082 474 4 18262232343303908929 5104073 3 18411699920088024059 543358 83 18410016533099131548 58051976 100 18412545427249959951 5895379 119 17845108289044413657 5939293 188 18409730668818948656 633830 44 18335132129279247887 67856867 119 18269825566336866481 7164475 11 17901107421975767398 7364860 26 18340490079300690032 74978 22 18335706078190396323 84936 182 18126565854052649400 9709674 26 18340487884509085259 9971528 1 18342173328517909546 9981440 41 17832136504252336521 > 439 10.25 3.03 1.11 9.35 2.8 0 -0.72 1.12 -2.27 0.51 -0.62 -0.17 -1.01 > 945.796 > 240.9 > 2 5 10 $$$$