68250620 -OEChem-04262421283D 47 47 0 0 0 0 0 0 0999 V2000 -0.1529 -0.0235 2.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9603 0.0133 -0.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 0.0097 -0.2161 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -0.0022 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 -1.3971 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 1.4136 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 -0.0238 1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 -0.0063 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -2.5613 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 -1.8608 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 -1.3949 -1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 2.6877 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9202 1.3939 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6159 1.6832 -1.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8112 0.0105 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5438 0.0281 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 -0.0060 1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 0.0289 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8672 -0.0052 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 0.0122 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 0.0610 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 -0.9457 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 0.7970 2.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5038 -2.6402 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8311 -3.5264 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -2.4597 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 -2.1378 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0757 -2.7581 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5858 -1.1116 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -1.1834 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3945 -2.3941 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 -0.7332 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2565 2.7618 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 3.5973 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9718 2.7009 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 0.6633 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 2.3669 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 1.2132 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 2.5451 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 0.8864 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 1.9849 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -0.0131 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 0.0413 -2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9841 -0.0200 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5033 0.0426 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3722 -0.0182 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2483 0.0005 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 20 1 0 0 0 0 2 47 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 3 42 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 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 M END > 68250620 > 0.8 > 1 2 3 > 17 1 -0.57 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 3 -0.55 4 0.06 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 8 0.57 > 5 > 7 1 1 acceptor 1 2 donor 1 3 donor 1 7 hydrophobe 4 5 9 10 11 hydrophobe 4 6 12 13 14 hydrophobe 6 15 16 17 18 19 20 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 04116BFC00000001 > 100.7046 > 35.524 > 10366900 7 17275100613876522896 10680689 15 18409736166392684602 11315181 36 17821725070420313540 12173636 292 18198062482670197469 12236239 1 17676202459514708920 12346177 29 18343579646639184390 12403814 3 18337402607794752107 12500047 106 18341327808397594670 12714826 92 18201438112005303731 13024252 1 17385445432092588827 13224815 77 15267053779257709862 13296908 3 17203612601110868314 13583140 156 17916851474955307338 14004511 7 16950283996853026468 14142880 1 18115311060200310837 15534591 1 17822570512925489233 15788980 27 18334580127408376226 16752209 62 18262222400634077083 16945 1 18340779169449186121 17349148 13 16950270845831984440 1813 80 18126847333819815999 18186145 218 17917998256771434770 200 152 17313100899225746779 20279233 1 17561365071727459582 20300324 65 18259985993608400436 20645477 56 18412266099203048145 20645477 70 16056323809043005284 20871999 31 18413102875049269749 21524375 3 17825100412014378857 2306618 200 18202287995949528537 23402539 116 18259701215896752318 23419403 2 17344044515828804329 23557571 272 18342454876366886304 23559900 14 18130508544531824342 312423 11 17968392237563385852 3268164 11 18409161130047916476 4175511 318 18412547587243729613 4921388 177 18341896302805707071 5104073 3 15864078706384598432 59755656 520 17917157083252845625 633830 44 17240778263499729366 7615 1 17967250923076861948 9709674 26 15841284661766117828 > 394.87 9.02 2.06 1.66 12.67 0.05 0.06 0.06 -0.83 -3.31 -0.26 -0.27 0.04 -0.05 > 798.89 > 232.4 > 2 5 10 $$$$