60158934 -OEChem-04192416123D 46 48 0 0 0 0 0 0 0999 V2000 -1.1355 -0.0444 1.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -3.0548 -1.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 0.5666 0.5464 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 1.4093 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4967 0.5014 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1122 2.2933 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 2.2804 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8855 0.7006 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 -0.2553 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 1.5378 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 0.5601 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4012 1.3844 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1748 -0.0367 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 -0.2072 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 -1.1811 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 0.5672 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 -1.3183 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 -2.2047 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 -0.1105 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3133 -1.9961 0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 -1.3921 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2593 -0.2292 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 1.1140 -2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 3.0848 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 2.7968 1.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 2.6525 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 3.1535 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 1.3859 -1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5155 -0.9881 -0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 -0.8227 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 2.2622 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 0.8954 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 1.9580 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5392 0.7441 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7846 0.4999 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 -0.7486 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5703 -1.7082 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3353 -0.6430 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 1.5662 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 -1.8181 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3795 -2.8179 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0909 -1.7265 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 0.3600 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -2.9915 1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4658 -1.9192 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 -3.6999 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 1 0 0 0 0 2 46 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 60158934 > 0.8 > 1 10 29 30 32 15 19 14 27 18 16 23 8 4 17 31 22 25 3 21 20 9 5 11 28 26 6 13 12 2 24 7 > 21 1 -0.57 11 0.57 12 0.3 13 -0.14 14 0.3 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.68 20 -0.15 21 -0.15 3 -0.66 39 0.15 4 0.06 40 0.15 43 0.15 44 0.15 45 0.15 46 0.4 8 0.14 > 5.6 > 6 1 1 acceptor 1 2 acceptor 1 2 donor 5 3 4 7 11 12 rings 6 13 16 17 19 20 21 rings 6 4 5 6 8 9 10 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0395F3D600000001 > 47.9747 > 30.452 > 10447042 23 18040151825538281562 11046707 91 18410857668015710541 11552529 35 17917990594360355119 11796584 16 18265331716437894098 12293681 25 17464259705335028211 12596602 18 17775569753987440498 12633257 1 17917447448822480211 12839892 36 18131352998693758790 13103583 49 17988375809821534633 13167823 11 18260549987597531778 13544653 18 18114755883609648328 13583140 156 18200861894940154988 14251751 18 18413103982955971715 14251764 30 17917160407763618606 14787075 74 18335988648821298912 14955137 171 17418385709476189708 15163728 17 13118544209731783811 15196674 1 18187368671359332090 15209294 21 12679460872044382121 15415430 10 18412826919142743607 15880784 105 18342461430829735202 17349148 13 17530972371275571346 17834072 33 18261115175439891564 17857418 61 18409445903427946702 19141452 34 18341620313293387769 200 152 18186524284936361992 20028762 73 17703225242928180023 20621476 91 18341315774004869770 21033648 144 12325400549153372766 21033648 29 14907902600627088170 21673915 165 18408604755779719490 23402539 116 17458627795859937773 23559900 14 18113335323293086524 2838139 119 11674867931532291119 314194 84 18335710484858302130 3286 77 18272936067578446729 4214541 1 18041844991603411588 46194498 28 15865767654833762575 463206 1 18335145340303738987 465052 167 18342184391979293046 474 4 9727366714108768859 5104073 3 18060136556925975736 57100710 210 18408041792861677861 5924683 9 18410854352364320039 59755656 520 18043523907726969037 6431902 208 18260269684862719267 7495541 125 18273213119086735896 76465 3 18411135878959746495 7970288 3 18043540619191562339 9709674 26 17895769404444112674 > 415.45 11.7 2.54 1.17 6.5 0.85 -0.06 7.9 -0.31 -2.3 0.42 -0.74 0.08 -0.8 > 873.535 > 233.6 > 2 5 10 $$$$