1222720 -OEChem-04162409253D 48 51 0 0 0 0 0 0 0999 V2000 -0.7725 1.8630 0.8439 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -2.9160 0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 -2.0668 -1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8306 1.1317 0.9683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 -2.0289 -0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2799 -0.4828 0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 -1.9351 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 0.9379 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1892 -0.1398 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 0.2261 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 -0.9988 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5285 0.9280 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9762 -0.7819 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 -0.0148 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -2.3293 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 2.0864 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.4659 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 1.2564 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3694 0.5902 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5423 -1.4700 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4064 -3.2330 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2585 1.1552 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 0.9790 -1.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4535 1.2472 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7523 0.5809 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2943 0.9094 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 2.3644 0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 2.1882 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9402 2.8807 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 -3.3936 -1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 -1.4261 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 3.0519 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4294 1.5212 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 0.3305 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 -4.1696 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -2.7996 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8244 -3.4906 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2405 0.7663 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 0.4516 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8756 1.5026 -2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4072 0.3176 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3710 0.9020 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 2.9039 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3516 2.5906 -2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 3.8222 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 -3.7080 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 -3.4069 -2.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 -4.0793 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 20 1 0 0 0 0 3 30 1 0 0 0 0 4 14 2 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 15 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 33 1 0 0 0 0 19 25 2 0 0 0 0 19 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 27 1 0 0 0 0 22 38 1 0 0 0 0 23 28 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 1222720 > 0.8 > 4 9 20 24 7 26 57 21 48 13 28 52 10 8 51 33 32 38 50 18 37 60 30 62 61 29 11 1 22 16 17 25 59 58 47 56 35 14 49 44 40 46 19 23 12 31 45 53 54 36 55 5 43 15 27 39 42 34 41 6 3 2 > 42 1 -0.08 10 0.1 11 -0.09 12 0.05 13 0.23 14 0.72 15 -0.04 16 -0.11 17 0.05 18 -0.15 19 -0.15 2 -0.02 20 0.81 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 0.28 31 0.37 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.49 7 -0.41 8 -0.05 9 -0.09 > 7 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 8 9 10 16 rings 5 2 7 11 13 15 rings 6 12 18 19 24 25 26 rings 6 17 22 23 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0012A84000000004 > 85.3831 > 40.598 > 10 15 17748828539793132753 10835480 77 18186798046431910189 10906281 52 18059868225250504755 12788726 201 17632019637315307569 13150687 139 18202013136076918468 13533116 47 18342174419144268616 13617811 41 18410566297498647609 13911987 19 18342730794420989165 14461889 52 17749679574761998697 14790565 3 18128544764787497201 14840074 17 18202281386396007509 15131766 46 17096943579590640404 15183329 4 17775566433935729893 15840311 113 18261678091107466871 18335252 98 18334020523197549227 19319366 153 18408317766038614370 20157964 124 18260831479791294696 20511986 3 18334847351087558508 21033650 10 15984559822921481907 22149856 69 18263663809192049073 23081809 10 18059573543112560001 23522609 53 17916607357441315881 23559900 14 18059565957799720193 23569914 2 16736596132346077349 24771750 20 17681571538382829117 249057 3 18340770352224816598 3004659 81 18339359652672338866 34797466 226 17489593376588779512 397830 11 17531545264358040313 4073 2 18187087294840296371 4340502 62 17385444306115014067 474 4 18114188536358626768 6898599 12 18199467855761153846 7237137 82 18270397312578125151 9962374 69 18339349761115353322 > 587.8 17.76 3.51 1.29 8.56 2.52 -0.39 -12.09 -2.58 -3.58 -0.5 0.03 -0.2 -1.41 > 1288.102 > 320.9 > 2 5 10 $$$$