100064 -OEChem-04252422423D 56 58 0 1 0 0 0 0 0999 V2000 0.2580 2.0843 -1.5404 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 0.9375 0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 2.3260 -1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 1.5948 0.5224 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 -0.2897 -1.4318 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 -4.5088 -0.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 -0.3330 2.5809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 -2.1907 -0.8577 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -2.1219 0.2555 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1886 -2.2987 1.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4486 -1.0600 2.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 -0.1425 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 -0.8728 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 0.5809 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 0.4337 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -0.0164 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9799 1.4058 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 -1.0548 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1348 0.8148 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7996 1.5610 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 1.5228 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 -0.0598 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -3.3840 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 1.7734 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.7573 2.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 1.1265 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 -3.1698 -2.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 1.4175 -2.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 0.0244 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1928 3.6860 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 0.9707 1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5372 -3.0140 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 -2.7016 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -3.0678 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 -0.4829 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 -1.3676 3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 -1.3306 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 -2.0663 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 2.4656 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 2.6413 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 -1.7434 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 -2.4661 -2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -2.7727 -3.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 -4.1202 -2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 0.5342 -2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 1.1290 -3.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5007 2.1080 -3.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 0.1891 -0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 -1.0126 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 0.2042 -1.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6876 4.1947 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2386 4.1849 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 3.7496 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 1.3546 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5273 1.2038 2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1555 -0.1150 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 2 29 1 0 0 0 0 3 21 1 0 0 0 0 3 30 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 25 2 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 100064 > 1 > 1 5 12 7 9 13 6 2 10 4 8 3 11 > 35 1 -0.36 11 0.14 12 -0.14 13 -0.14 14 0.03 15 -0.03 16 0.09 17 0.08 18 -0.14 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.54 23 0.57 24 -0.15 25 0.42 26 0.09 27 0.06 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.28 37 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.06 5 -0.57 6 -0.57 7 -0.57 8 -0.73 9 0.44 > 7.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 12 14 16 17 19 21 rings 7 13 15 18 20 22 24 26 rings 7 9 10 11 12 13 14 15 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 000186E000000001 > 146.8434 > 55.868 > 11112662 9 18409732867467469766 11370993 70 18130792282608095206 11488393 25 18048588223159628534 12236239 1 18335138700247168089 12422481 6 18051669080557875610 12788726 201 17762330714360210886 13140716 1 17387416951052499480 133893 2 17842023012309130771 13583140 156 17095238146903226753 14863182 85 18342463595308583779 14955137 171 18114196215138036801 16752209 62 18200591530875059947 17349148 13 18410853257205766337 17980427 26 16914780753259272706 18681886 176 18341047506031722440 20691752 17 17970073244592067779 21033648 144 18114460171186013061 22182313 1 17975690589875066725 23419403 2 17623839133165084318 23559900 14 18131638880812972532 23598288 3 18048322437645579330 35225 105 17130429214788265774 404807 14 16764538876373471534 5081480 168 17840312112445069541 5265222 85 18130235973111957060 59755656 215 18270405962494754477 6287921 2 18127691526600122279 > 591.9 9.27 3.77 2.33 7.7 2.71 -0.16 -5.5 2.58 -1.8 -2.58 -1.43 0.72 -1.31 > 1270.255 > 322.6 > 2 5 10 $$$$