54650815 -OEChem-05062413493D 52 55 0 1 0 0 0 0 0999 V2000 -3.2885 -0.9638 0.0071 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8208 -3.1534 1.7579 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6358 -1.4835 1.3108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9672 -1.3988 -1.1929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5989 -1.1421 -0.2225 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3533 1.2096 -2.4207 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 -2.0198 -0.9716 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7623 -2.3309 0.1737 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9302 -1.1880 -1.5719 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2485 -2.2306 1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 -1.2858 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 0.8063 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 0.1429 -2.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -1.8091 -1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5273 -0.1015 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 1.1828 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 -1.1478 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 0.5598 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 0.0367 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4148 0.9939 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5479 1.7222 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 0.7225 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7517 1.3444 1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8848 2.0729 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4867 1.8838 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 0.4185 1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 1.6873 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0742 1.0793 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8572 2.3482 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5632 2.0442 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -2.9223 -1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 -3.2672 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 -1.7597 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -2.5144 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 -1.2355 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 1.1597 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 1.2160 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 -2.7310 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 0.3447 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 -3.0856 2.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 -1.5694 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 1.4832 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8534 0.5947 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0925 1.8732 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2191 1.2018 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4573 2.4927 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5273 2.1577 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5117 -0.3311 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1241 1.9364 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6240 0.8427 2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 3.0995 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4938 2.5589 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 40 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 54650815 > 0.8 > 1 16 24 35 21 30 15 5 29 28 33 9 41 14 10 17 38 36 3 34 37 25 42 26 19 32 31 39 40 7 2 8 11 22 20 18 27 13 4 12 6 23 > 43 1 1.33 10 0.28 11 -0.11 12 0.25 13 0.38 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 2 -0.68 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 38 0.15 39 0.15 4 -0.65 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 51 0.15 52 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 > 6.8 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 11 14 15 17 18 19 rings 6 16 20 21 23 24 25 rings 6 22 26 27 28 29 30 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0341E7BF00000001 > 83.0525 > 45.69 > 10 15 18040720264022154605 10006869 2 18265322907169956333 10554248 39 17060347266898856766 10906281 52 18335426824402510438 11823591 26 18411693279593914347 12166972 35 11527943473998617922 12760667 363 11241975880445984573 12895837 130 18272372014060744029 13690498 29 15337693080383816199 13782708 43 10737284662369865712 13911987 19 15267346227738906951 14565420 104 18261393299783345226 14931854 50 12463571751446855685 15183329 4 14045748118912849268 15238133 3 18261961838269654380 15510800 12 10881685663308591137 15684973 49 18192724559723373126 1577012 14 18409726288131550784 15840311 113 18342183211374931573 16994733 274 18273208707669987379 17492 54 15841550760517614155 17980427 23 18335986458319439437 19302320 297 18334018324016973196 19958102 18 13614249200208568284 2026 5 11025792115753503873 20775438 99 10878261801358173496 21033648 144 18272646814964290701 21033648 29 18336839644608814739 21033650 10 14045478712915579275 21267235 1 10881403118821050697 21298829 104 17988928851090900809 21304304 249 11458431232336610217 21307412 95 10879983675712918381 21344244 181 9943512008353543293 21637258 2 12179848324848838125 22224240 67 18259703389482480813 23576562 1 15697415850316231017 24180151 46 16588299445456425800 25269216 80 15410603793315676989 255183 313 17821442473945949071 2748736 6 18272647935249414008 2838139 119 17632576011467913993 3411729 13 18337390443988940386 3633792 109 16271938069356912686 3918712 181 17988919011943461264 392239 28 17313099800088373236 406291 66 11169919398520217769 4340502 62 18114466669112510898 439807 62 9727635011999604625 474113 269 13262682582431143409 504843 32 17917428769894406495 5104073 3 17023760050742220364 54039377 194 11602815784135094968 5470011 282 12175617399752543800 563151 248 16515682277841673522 5718773 13 8358265830345271484 59682541 52 15913338961996945516 636775 8 11675144936392221512 6712543 237 16370728119312269785 > 593.67 20.71 2.89 1.78 0.98 0.8 0.06 -22.87 -6.3 0.09 -0.4 -0.4 0.22 0.21 > 1274.764 > 326.4 > 2 5 10 $$$$