1905416 -OEChem-03292403023D 41 43 0 0 0 0 0 0 0999 V2000 0.3928 0.2716 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1412 -2.7902 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -4.4038 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9884 2.1037 -0.0219 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -1.1776 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -3.5206 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 -0.0784 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 2.0271 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 3.1581 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 1.1299 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 -0.2491 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 -0.8574 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 2.1876 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 0.8087 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -2.0338 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 -2.4978 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -3.4276 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1058 4.0430 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -1.8263 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -0.5101 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 -0.3207 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 0.9704 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0581 1.2287 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1711 2.6393 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 3.1252 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 3.7685 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1727 2.7705 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 1.2873 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9997 -1.1381 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 3.1270 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 0.6786 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 -4.4648 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3464 3.4714 1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8294 4.8593 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 4.4824 1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 -2.6660 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 0.4190 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -1.1823 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8648 0.5091 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0768 3.2283 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 4.1187 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 22 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 32 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 1905416 > 0.8 > 1 4 2 3 > 35 1 -0.57 10 -0.15 11 -0.15 12 0.62 13 -0.15 14 -0.15 15 0.03 16 0.69 17 0.62 19 -0.15 2 -0.57 20 -0.15 21 -0.11 22 0.09 23 -0.15 24 -0.15 25 -0.01 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.28 40 0.15 41 0.15 5 -0.24 6 -0.49 7 0.12 8 -0.14 9 0.14 > 4.4 > 9 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 4 22 23 24 25 rings 6 5 6 12 15 16 17 rings 6 7 8 10 11 13 14 rings > 25 > 0 > 0 > 2 > 0 > 0 > 1 > 3 > 001D130800000001 > 86.5179 > 45.672 > 10050765 1 18410573963793724559 10411042 1 17401206071878350874 10493431 412 18409168818044735405 10871710 139 18267579285677755263 10937287 8 18410855447370061842 11135609 187 18263627529761723901 12107183 9 18262503824772631890 12173636 292 18337106873342418334 12390115 104 18340781415395308928 12422481 6 17313104107608756108 12769317 202 18342167822333270120 12788726 201 18193824071187358571 12925494 130 18411416190180655769 138480 1 17689432681248109902 13955234 65 17974573494245155051 13965767 371 17968372347590937166 14223995 32 18342163484991795328 14251764 75 18269561554860965121 14508225 48 17405979034405431135 14790565 3 18339645542511868097 14848178 96 18341326682726124049 14849402 71 17978796705253359258 15320467 1 17761774370388646980 16087824 20 18339921645740253015 17834072 32 18410009905637468236 20715895 44 18339920412224146288 21033648 29 18340762732678592088 21236236 1 18268147732925174822 23227448 37 18411418453231813980 23559900 14 18122341272606751851 245318 6 17968395527392933684 283562 15 18264481957275282571 2838139 119 18341889719153689796 350125 39 18267585882873544171 508706 21 18054777657906957368 5104073 3 18114466652138104201 550186 72 18409450332383436173 57724786 102 17981609260951800993 5951187 136 17842005385747595517 6327066 14 18335696135394003149 633830 44 18270676454992059367 636775 72 18124873715186855688 6700243 42 17189016777963878702 70251023 43 9943222854053609959 7064713 232 18260832630890048972 7288768 16 18040716973982189275 7808743 9 18409725201188294608 9981440 41 18334861631811737003 > 481.05 13.39 5.54 0.7 9.74 1.89 -0.01 -19.11 -0.66 -1.65 -0.35 -0.38 -0.25 -0.43 > 1048.652 > 258.3 > 2 5 10 $$$$