97226 -OEChem-05042422023D 43 47 0 1 0 0 0 0 0999 V2000 -5.1271 -0.6681 0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 2.2565 0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9582 -3.4072 -0.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 1.3698 1.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5485 0.6606 0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -1.7073 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 0.9530 0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 1.1724 0.0185 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4539 0.1394 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 -0.3552 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 -1.1669 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -2.5169 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 0.5695 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9048 -1.4710 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3463 -0.2021 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -2.2121 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8187 1.7186 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 -1.6190 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 0.6416 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -1.5842 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0384 -0.4066 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 2.7819 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 0.8484 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4413 -0.4562 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 2.0005 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 0.7165 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5415 1.9442 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8579 -3.0951 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 -3.1794 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 1.6273 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1164 0.9177 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 2.1762 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4811 -1.8373 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3174 -2.5334 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 -2.5620 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8854 2.3646 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 3.5817 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 3.2471 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9536 1.8930 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 -1.4138 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6647 2.9760 0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 2.8702 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9015 1.5660 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 39 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 26 1 0 0 0 0 5 43 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 13 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 27 42 1 0 0 0 0 M END > 97226 > 0.6 > 1 > 31 1 -0.43 10 0.08 11 -0.12 12 0.44 13 -0.15 14 -0.14 15 0.34 16 0.62 18 0.42 19 0.66 2 -0.68 20 -0.15 23 0.31 24 -0.15 25 -0.15 26 0.08 27 -0.15 3 -0.57 30 0.15 35 0.15 39 0.4 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.45 5 -0.53 6 -0.47 7 -0.62 8 0.48 9 -0.14 > 1.8 > 12 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 6 10 12 14 15 rings 6 1 8 9 11 18 19 rings 6 21 23 24 25 26 27 rings 6 6 9 10 11 13 16 rings 6 7 14 15 20 21 23 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 00017BCA00000001 > 78.9249 > 61.147 > 10 15 18114185220164027897 10165383 225 18342461426803864697 10411042 1 17763181745477980599 11578080 2 17097474432931217751 11595378 159 17095792244396722964 12107183 9 18119237377657817682 12236239 1 18060701684691455514 12390115 104 18272103677256967217 12403259 118 17313111817465234493 12403259 415 18262523589441780021 12788726 201 17131560418367821952 13402501 40 18409164398560824252 13631057 29 18270395122451376055 13785724 45 17906168457051615018 14790565 3 18411986857714599128 15042514 8 18049163564320850931 15183329 4 18410288121330048208 15196674 1 18411700989239682062 15927050 60 18409166628229866226 17844677 252 18338523066125989760 18608769 82 18339645663145252163 19611394 137 17898303942029033035 20281389 69 18334011701245305376 20645477 56 18410857672263283027 21033648 144 18042677313626784573 21033648 29 18337095813580416049 21236236 1 18341330088962139783 21267235 1 18338524143978320618 21279426 13 18341618075605065694 21315764 268 18337949116418730924 21421861 104 17895744090371399386 21709351 56 18411975897338017660 21756936 100 18202559587958467085 21859007 373 17679008306094446412 23227448 37 18411980294920246583 23559900 14 18202280329965784976 2838139 119 18410284826948052012 335352 9 18412265035137550134 350125 39 18338800125248325833 3545911 37 18413109476625032736 4073 2 18115311215283006650 4214541 1 18411418449089768624 5104073 3 18334298634508323531 59755656 215 18341618097095466566 59755656 520 17313101986316807522 6327066 14 18189043210600186501 633830 44 17843971343087613165 7808743 9 18411134766204637906 9981440 41 18334860536527011547 > 516.34 15.16 2.95 0.83 12.62 0.67 0.08 -8.79 -0.75 -2.18 0.44 -1.03 -0.41 0.56 > 1176.474 > 267.1 > 2 5 10 $$$$