17177637 -OEChem-04232405203D 52 54 0 0 0 0 0 0 0999 V2000 3.1829 2.0058 0.2216 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 2.7601 -1.4699 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 -2.1254 -0.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 -2.8792 0.3905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -0.9760 0.7593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 0.4672 0.0038 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 1.0320 -0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1919 -0.0691 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9349 -0.9125 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1833 1.2315 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6926 -0.0768 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 2.1197 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7316 1.3000 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 -0.5520 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 0.4746 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 -1.9345 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5598 -0.1317 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 1.3735 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0688 -0.1154 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1434 0.4501 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1683 0.5939 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -0.0859 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.3141 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 1.0980 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 -1.2992 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9889 1.1127 0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -0.0705 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3427 -3.4769 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0843 -0.6574 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2499 0.1787 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8752 -1.7065 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 -1.3933 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1530 0.9823 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1112 1.7884 0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 2.9094 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 2.6049 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 -0.4400 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9036 -1.1736 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7376 -0.0700 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2328 0.3362 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9180 1.5163 -1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2578 0.4806 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7795 0.1780 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9449 1.6662 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8775 -2.2682 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9165 2.0435 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8132 1.6851 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 -2.2435 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 2.0818 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0856 -4.0576 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1501 -3.9263 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -3.4615 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 18 2 0 0 0 0 3 16 1 0 0 0 0 3 28 1 0 0 0 0 4 16 2 0 0 0 0 5 27 2 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 37 1 0 0 0 0 7 18 1 0 0 0 0 7 27 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 17177637 > 1 > 1 16 13 4 14 8 2 17 9 3 15 5 10 18 12 6 20 7 11 19 21 > 30 1 -0.08 11 -0.18 12 0.18 13 -0.14 14 -0.09 15 0.1 16 0.81 17 0.14 18 0.5 19 -0.14 2 -0.38 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.54 28 0.28 3 -0.43 37 0.37 4 -0.57 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.57 6 -0.49 7 -0.49 9 0.18 > 8.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 17 20 21 hydrophobe 5 1 11 13 14 15 rings 6 19 22 23 24 25 26 rings 6 8 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 01061C2500000001 > 81.061 > 45.763 > 10050765 1 18124316004032400537 10165383 225 18342737451688804520 10299344 5 18060137643979721961 10411042 1 17980483357251683502 10835480 77 18337947892801379709 10906281 52 18041580103774489284 11315181 36 18273216422354365001 11421498 54 16845299285396649914 11719270 70 18342454838028892970 12236239 1 17918274272396280181 12516196 113 18409166618969167428 12838862 33 18341034285868729234 13073987 5 18338238159428309169 13383665 225 17896619314169288884 13402501 40 18334857225496810280 13533116 47 18202282472843105803 1361 2 18411138034638183971 13685833 64 18260550021946935105 14117953 113 18408889542460429076 14170010 4 18335703857576350405 14251764 18 18272371975353544209 1454969 45 18409449215374973700 15183329 4 18409164399013985433 15419008 47 17458335351985712109 15461852 350 17489584598181594029 15510794 2 17967816051333031179 15849732 13 18408039632730654197 16120349 18 18412539950887361773 16990366 60 17907582428857514734 16992610 120 18264783224410638940 20238998 120 18187362138346057629 20771845 140 16487248826002339406 21033648 29 18128525141308502520 21197605 99 18339083816703312338 21267235 1 18259989266447657804 21298829 104 18343025471847410777 21521721 280 18272087245160745696 22224240 67 18272646874719110510 23559900 14 18339356495998133009 255183 451 17771636650772328662 3004659 81 17894348890886621300 3178227 256 18410853279118498304 34797466 226 17775573026256569485 3633792 109 18342739577259564769 394071 54 18411991243324614371 4073 2 18187369882160789075 4093350 32 17418096490736592446 4169191 19 18271807892093025289 4340502 62 18273495685042914996 5104073 3 18336553707498122667 5758199 1 18272932752132355768 59755656 215 18334294249283052686 6081469 158 17894629219560452502 99344 41 18412544315222623839 > 556.36 22.94 2.74 0.94 24.16 1.42 -0.13 -3.87 3.88 -3.35 -0.78 0.68 -0.2 0.57 > 1156.847 > 318.6 > 2 5 10 $$$$