1291333 -OEChem-05062403133D 44 45 0 0 0 0 0 0 0999 V2000 2.1416 -2.6206 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1204 2.4056 0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7368 1.6767 0.3324 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4006 -1.9278 -0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.4758 -0.1142 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 0.2613 0.0301 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -0.2992 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2486 0.0840 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -1.3746 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 1.1596 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 0.9679 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2712 -1.1828 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 0.4862 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6165 -0.7239 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2843 -0.1302 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9924 -0.2675 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3976 0.8869 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 -1.1542 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 1.0569 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -3.4696 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 3.2546 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3102 -0.7164 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6345 1.4948 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 0.6080 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5933 1.8459 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3171 -2.0664 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2065 -1.4244 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9249 1.2068 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 -0.9172 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3677 -0.5967 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3485 1.3567 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3744 0.4039 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3285 1.6795 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 -2.1891 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 1.7742 -0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 -4.4078 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 -3.0104 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 -3.6904 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 2.7961 -1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 4.1935 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8325 3.4739 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0871 -1.4064 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8877 2.5236 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 0.9484 0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 20 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 13 2 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 1291333 > 0.8 > 1 19 6 23 14 21 7 13 2 20 22 16 4 9 8 10 3 17 15 11 18 5 12 > 32 1 -0.36 10 0.08 11 -0.15 12 -0.15 13 0.57 14 0.54 15 0.06 16 0.09 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.37 28 0.37 3 -0.57 34 0.15 35 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.55 7 0.12 8 0.12 9 0.08 > 8 > 9 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 16 18 19 22 23 24 rings 6 7 8 9 10 11 12 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0013B44500000001 > 95.8055 > 45.672 > 10050765 1 18050005494111438216 10835480 77 18336260133820617493 10906281 52 18261412043321110016 11089746 13 17132111364082803025 11135926 11 18338504284076119606 11578080 2 17315341532519887750 11719270 70 18412821361761439922 11963148 33 18334569170241046674 12107183 9 17692819186157497267 12293681 4 18040725770560521321 12516196 113 18273495675968034481 12616971 3 11891344157817991051 12788726 201 17417533501832813411 12838862 33 18341314648216996505 13073987 5 18337958879411638171 13140716 1 18196370548659054377 13402501 40 18409448089819345537 14341114 176 18412271610558361203 14790565 3 18338519767338217260 15081414 286 18341056228904403205 15196674 1 18339080381161284103 15927050 60 17692533729736339300 1601671 61 18413106169088881589 18608769 82 18336551629177692835 20642791 178 18117003392914730356 21267235 1 18411989069522451721 21421861 104 18043241349748158130 21521721 280 18272370923313228528 21709351 56 18340479075863061725 22224240 67 18411695521952029762 23402539 116 18271519892733756238 23559900 14 18339356470349349593 24771293 8 18057307595872183368 3004659 81 18115311059778265462 335352 9 18340768229592632948 34934 24 18413385427831195911 350125 39 18411979179115446760 3545911 37 18341895199526476707 4072396 5 18410565176827940898 4073 2 18187090576195537683 4340502 62 17458345230204387178 4463277 17 18411981373241926040 5104073 3 18263651680251630875 5486654 2 18410579509270775686 59755656 215 18411141303751575910 > 460.47 16.51 2.8 0.69 0.22 0.5 0 -2.8 -1.54 1.25 0.08 -0.06 0.01 0.39 > 972.61 > 257 > 2 5 10 $$$$