1034747 -OEChem-04252407053D 48 50 0 0 0 0 0 0 0999 V2000 -1.3268 -1.2200 1.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 -1.2413 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 1.7527 -0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 1.7461 0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 1.0215 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 1.0250 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6634 2.2357 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 2.2215 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 3.4267 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 3.4303 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 -0.5412 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -0.5496 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7818 0.8401 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 0.8599 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 4.6355 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 4.6374 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5009 -1.5252 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5558 -1.5255 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 -0.8745 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 -0.8330 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9589 -2.8425 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -2.8421 -0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 -2.1918 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 -2.1497 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1578 -3.1758 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -3.1543 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4005 -0.8349 2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 -2.3311 -1.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8322 0.1782 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 0.1775 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4459 3.5189 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 3.5249 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 5.5763 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 5.5796 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0312 -0.1250 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0808 -0.0650 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3861 -3.6146 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 -3.6745 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8313 -2.4518 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8893 -2.3931 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 -4.2016 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5755 -4.1792 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4023 -0.5254 2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 0.0053 2.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -1.6832 3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -1.9233 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 -2.7736 -2.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -3.0735 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 27 1 0 0 0 0 2 18 1 0 0 0 0 2 28 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 29 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 12 20 2 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 1034747 > 1 > 1 35 9 34 33 18 5 10 4 17 28 32 29 15 27 30 16 2 20 12 24 26 8 31 13 3 22 14 6 23 19 11 7 21 25 > 42 1 -0.36 10 -0.15 11 0.09 12 0.09 13 0.54 14 0.54 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.37 3 -0.57 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.55 6 -0.55 7 0.12 8 0.12 9 -0.15 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 11 17 19 21 23 25 rings 6 12 18 20 22 24 26 rings 6 7 8 9 10 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000FC9FB00000001 > 120.3854 > 45.676 > 10940486 97 17829907430028018516 1100329 8 18337674105731810577 11828532 37 17968375771244984915 12107183 9 18341626914885099009 12156800 1 16472550437595545815 12363563 72 18408893927184570962 12553582 1 18339100214629414061 12633257 1 18269001885876877155 12788726 201 18119268176430375284 13140716 1 18411985728069550476 1361 2 17257932019087501091 138480 1 14880032922794276772 14117953 113 18272934895268653391 14659021 117 18263918839843789890 14725015 67 18050841126716001291 14790565 3 17905050601317726820 14844126 61 18047190748201482226 14866123 147 18195525888154886041 15352361 1 18410290315462659782 15927050 60 17044007192707919989 19591789 44 17185600663259210788 19930381 70 18121778597926493003 20764821 26 18336841800550008766 21133410 171 17468703673257724283 21133410 52 17766823298361701590 23559900 14 18122054562581768113 3380486 145 18337126600032243849 463206 1 18334861644728774307 5309563 4 18339926038092915422 613672 6 18338220626823420922 9709674 26 18409450275677929472 > 542.79 9.1 6.07 1.18 0.67 6.46 0.42 -9.93 0.08 0.18 -0.57 -0.27 -0.81 0.19 > 1182.149 > 293.4 > 2 5 10 $$$$