42628162 -OEChem-04232416113D 63 68 0 0 0 0 0 0 0999 V2000 -0.5225 -1.0445 -2.1936 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 -1.6131 0.7863 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2647 -2.0834 1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1337 0.2362 -2.7509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 -2.2972 -2.8711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5356 -1.1527 1.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 1.0267 0.7891 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1997 0.2309 1.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0008 2.4572 2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1300 1.7786 2.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 1.5645 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8357 0.3007 2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9377 -0.9825 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 -1.0142 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1999 -0.9540 -0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -0.9752 -1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 -1.1543 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 -1.1794 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -1.1161 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0105 -0.8573 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0527 -0.8790 -3.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6386 -1.2154 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 -0.8200 -2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1657 -1.2690 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -1.3033 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5615 -1.3302 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 -1.3673 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -0.2043 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3679 -2.6133 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8998 -0.2873 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7597 -2.6964 0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5257 -1.5332 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 1.9349 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 2.8680 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 2.5354 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0268 4.0682 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0263 3.4029 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 4.9356 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9537 4.6028 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 2.4429 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2239 3.4946 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 2.0373 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1619 2.0598 3.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 1.5856 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5391 1.8379 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7326 -0.3251 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 -0.0742 3.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0933 -0.8100 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -0.8491 -4.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2064 -1.1935 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0668 -0.7447 -3.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -1.2922 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -1.3983 2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 -3.5306 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5109 0.6082 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 -3.6662 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4809 1.4017 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 2.5012 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 1.6075 -1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 4.3375 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 3.1464 -2.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 5.8698 0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 5.2782 -1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 32 1 0 0 0 0 3 13 2 0 0 0 0 6 19 2 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 20 23 2 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 59 1 0 0 0 0 36 38 2 0 0 0 0 36 60 1 0 0 0 0 37 39 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 M END > 42628162 > 1 > 1 11 20 49 58 21 47 52 48 2 32 16 25 54 41 35 40 50 19 6 31 37 22 3 26 7 5 10 8 38 27 45 30 34 43 36 51 17 42 55 12 44 4 57 39 18 46 56 13 33 29 23 9 53 14 15 28 24 > 49 1 1.32 11 0.3 12 0.3 13 0.54 14 0.09 15 0.09 16 -0.01 17 -0.01 18 0.09 19 0.4 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 26 -0.15 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.19 33 0.42 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.36 8 -0.66 > 7 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 8 9 10 11 12 rings 6 1 14 16 17 18 19 rings 6 14 15 16 20 21 23 rings 6 17 18 22 24 25 26 rings 6 27 28 29 30 31 32 rings 6 34 35 36 37 38 39 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 028A744200000001 > 115.3302 > 55.872 > 105312 117 16486973956442190531 11135926 11 18116154553465619516 11331351 85 17987524715192502000 12156800 1 17905634119990179596 12422481 6 18342459188392926913 12786520 15 18410304605013883884 13590594 115 18336539422389948872 13617811 41 16987149647434092103 13782708 43 17095234826609294426 14017579 30 17682979703540040289 14114211 80 17610359490725090868 14747282 540 17486506896867678729 14849402 71 18188504582661439976 14950920 106 18335710485396437291 15021287 119 18413384319702928466 15081414 286 18188483692357237172 15264996 74 17843654726736862909 15419008 47 17530961371716646758 17980427 23 18343585118580331423 21033648 29 17023170669866092629 21792961 116 17750225930096651970 21927370 108 17750516170958519494 21987440 362 16269976454212655881 22122407 14 18339657727544622937 22182313 1 13757801489511628575 24771293 8 18271514387102524384 249057 25 18201996672839544431 3493558 16 18264501748172671297 392239 28 17894910754413302755 4015057 19 18262229031773445011 4112364 45 18272386273637445449 4144715 1 18114754831358635131 4403749 210 10374995603347585286 513202 73 18053375506047118462 58083652 198 18261659420742192896 581034 39 17561365093376395791 6086070 43 17896013543054049163 6823239 73 16153417372670362764 > 764.85 15.43 4.65 2.9 2.33 8 -1.2 -4.34 9.25 5.31 -0.51 -5.35 -0.42 -3.99 > 1701.886 > 412.4 > 2 5 10 $$$$