3151564 -OEChem-04192416563D 44 47 0 0 0 0 0 0 0999 V2000 7.1000 0.5637 0.4938 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 -0.2427 0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7359 -0.8528 -2.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 0.9035 -2.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7844 -1.7721 0.5301 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 3.5438 -0.3443 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -1.6942 -0.8017 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 3.0684 -1.4494 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5099 -0.0580 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 -0.7515 0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 1.3500 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -0.8505 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -1.1859 1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 2.5238 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 -1.0886 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9638 1.6998 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 -2.0353 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -1.1018 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8114 -1.0770 2.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 2.8015 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -2.2194 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 -0.6730 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2238 -1.4790 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 0.5544 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -1.0619 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 0.9715 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8294 0.1634 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 0.0425 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -2.7211 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7061 -1.9205 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 4.5206 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 -2.0653 -1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 3.6756 -2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6740 -0.4754 3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9161 -0.6127 3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 -2.0705 3.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 1.8992 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5621 3.2174 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9481 3.5242 2.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7107 -3.0695 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 -2.4389 -0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6835 1.2129 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3574 -1.6906 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 1.9255 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 15 1 0 0 0 0 7 32 1 0 0 0 0 8 16 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 17 21 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 M END > 3151564 > 0.8 > 1 57 24 56 34 78 51 39 66 67 48 22 27 68 62 80 63 71 31 53 52 79 64 74 70 23 50 29 42 73 9 61 4 28 6 60 59 55 37 25 46 69 36 18 35 33 11 17 8 45 32 40 13 49 30 54 19 65 58 43 15 20 47 14 72 16 10 21 41 76 75 77 2 12 44 38 3 5 26 7 > 37 1 -0.19 10 -0.12 11 -0.12 12 -0.04 13 -0.04 14 -0.04 15 0.62 16 0.62 17 -0.15 18 0.09 19 0.14 2 -0.28 20 0.14 21 -0.15 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 29 0.15 3 -0.57 30 0.4 31 0.4 32 0.37 33 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.52 6 -0.52 7 -0.41 8 -0.41 9 0.46 > 4 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 5 2 12 17 18 21 rings 5 5 7 10 13 15 rings 5 6 8 11 14 16 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 003016CC00000001 > 69.3331 > 59.062 > 10366900 7 18040156223616253290 10369192 42 16988849419132698172 10670039 82 18262534636852143828 11101153 10 18262525900614856908 11315181 36 13623530160852569358 11578080 2 17844262726216382497 11595378 159 18188756306689471810 12390115 104 18200888274998480744 12403259 415 17917702509992920208 12403814 3 18272932726046274547 12422481 6 18267608852316646897 12596602 18 16805320033525222416 13073987 5 18341044135057180714 13140716 1 18122909995265062562 13782708 43 18337961078609909054 13911987 19 18115594879743732487 14142880 1 18337107852600262221 14251740 79 8646476385380999129 14840074 17 18270406108243970423 14856354 85 15554450746712104262 14955137 171 18124598836814973235 15849732 13 18130505314948715087 17349148 13 17530974583126012094 17357779 13 18337657694270889029 17844677 252 18271530810656868194 1813 80 18340504342960660639 18393751 57 18269272533911435090 19489759 90 15864061083569020662 20600515 1 17677348189802937799 21236236 1 18412543180718118488 21304303 282 16807271537509752501 21756936 100 15410897327542196178 23227448 37 18268147556757974557 23402539 116 18335419079954450955 23419403 2 17823689966218458557 23557571 272 18114185198467775279 283562 15 18409725141059038243 350125 39 18342176678756223120 376196 1 16017741735160413805 469060 322 17676213450352058045 497634 4 17132112467789242438 5104073 3 18338794495459058522 550186 7 14691754050824400563 81228 2 18116445734851186033 > 510.84 11.5 3.08 1.65 18.51 2.62 0.18 -2.67 3.35 -3 -0.34 -2.18 0.28 0.56 > 1140.227 > 274 > 2 5 10 $$$$