23960291 -OEChem-05042405423D 44 46 0 0 0 0 0 0 0999 V2000 0.9974 1.8110 -0.3565 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 1.2150 -0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -2.3625 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 -2.9844 0.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 2.4020 -0.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -1.3843 -0.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 0.1868 0.0425 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 0.0919 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -0.8945 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6168 -0.1634 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 1.1910 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 2.0480 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3989 -0.6014 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 0.5549 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3088 -0.7033 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 0.2628 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -2.0847 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9892 1.2216 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 0.8273 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 -0.4574 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 1.7620 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1838 -0.8071 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6604 1.4122 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 0.1277 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5014 -2.6712 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 -1.6297 0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 -1.4406 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 2.7024 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 2.6766 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6060 -1.4938 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 -0.8964 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2533 0.0802 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 1.0069 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 -0.2817 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 1.3174 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -0.7419 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 -3.3131 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0047 2.7666 0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5921 -1.7841 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3675 2.1394 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1357 -0.1435 0.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -3.2784 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2443 -2.6200 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8843 -3.1765 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 17 1 0 0 0 0 3 37 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 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 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 23960291 > 0.8 > 5 9 25 13 22 24 15 2 8 11 21 23 3 20 7 6 19 10 17 16 14 4 18 12 1 > 29 1 -0.08 10 -0.18 11 -0.14 12 0.46 15 -0.09 16 0.1 17 0.81 18 0.54 19 0.09 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.65 36 0.37 37 0.5 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 6 -0.36 7 -0.49 8 0.28 9 0.18 > 5.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 3 4 17 anion 3 8 13 14 hydrophobe 5 1 10 11 15 16 rings 6 19 20 21 22 23 24 rings 6 2 8 9 10 11 12 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 016D9AE300000005 > 86.5059 > 55.944 > 10616163 171 18341613746156945703 10906281 52 18188228544801673912 1100329 8 18338518650340479313 11524674 6 16774078466529840783 11578080 2 17130130139262312370 11719270 70 18335697217599011603 11963148 33 18187079572389553555 12107183 9 17619353100376032345 12166972 35 17313390032482938564 12236239 1 18272653445655284437 12403259 415 18261383451866687340 12616971 3 18186518834311737740 12788726 201 17274264912220389121 12838862 33 18338779162209546149 13140716 1 18263645237051489649 13177829 73 18413106177773833202 13631057 29 18271522113401042727 13862211 1 18333447617436036898 14251764 18 18333448755818927456 14341114 328 18411702101351297445 14790565 3 18409173241745317517 14840074 17 17894635872063796293 14849402 71 18338236089476313688 15196674 1 18337955691765195597 15348495 7 17703501198939758888 17349148 13 17822009817719225756 1813 80 17313393287972709693 18681886 176 18411133667120388504 20028762 73 18341610442936822118 21033648 144 17532369957728464044 21236236 1 18339924912864504075 21267235 1 18409456881395718045 21421861 104 18043244648050672994 21709351 56 18259700094863108061 23402539 116 18412541037302526236 23522609 53 18118152262318020580 23559900 14 18272082855145266208 24771293 8 18268701879071923784 3004659 81 18333734624273005332 335352 9 18335707144259917326 338550 245 18335424590370728588 34797466 226 16773519966157639080 34934 24 18409727318918381613 350125 39 18408604742878772564 3545911 37 18343303638981768068 3633792 109 18337099070235933765 3680242 22 18261671485157745258 4073 2 18114189678113273538 4214541 1 18341896294643209197 4325135 7 18410576175627100261 4340502 62 18413388718150125824 465052 167 17458065950245816144 474 4 18187089489599998669 474229 33 18335422373983058627 5104073 3 18336826506235038296 59755656 215 18200882781624526734 59755656 520 17458345260226986323 > 484.01 14.57 2.64 0.89 0.43 1.15 0.12 -1.94 1.5 0.86 -0.19 -0.34 0 -1.16 > 1036.205 > 269.9 > 2 5 10 $$$$