53377414 -OEChem-04242414413D 44 48 0 0 0 0 0 0 0999 V2000 -0.8584 2.8043 0.6238 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 -3.0133 2.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4451 1.7446 -0.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2818 -2.1855 1.6015 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -0.9286 -0.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 0.4820 -0.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -1.3737 0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -0.7460 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -0.3689 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 0.2766 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 -1.6947 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 -1.1938 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 0.0777 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 -1.8970 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -2.3743 1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9003 -0.8249 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5922 -0.1695 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 1.1023 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -3.1932 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2274 -1.0489 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3731 0.6543 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 1.2890 -1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 -3.4174 -0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 -2.3451 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2502 1.6521 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 2.8971 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 4.1879 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 5.1129 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 4.4939 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8614 -1.6948 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 0.5696 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 -2.6264 2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 -0.6557 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 1.6087 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -4.0387 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 -0.2791 -0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4250 0.8000 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 1.9304 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 0.5912 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 -4.4265 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7006 -2.5211 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0226 4.4639 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1363 6.1781 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 4.9530 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 15 2 0 0 0 0 3 25 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 11 2 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 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 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 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 29 2 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 53377414 > 0.8 > 1 17 23 4 18 16 21 19 20 13 3 11 12 9 8 6 5 10 7 22 15 2 14 > 42 1 -0.08 11 0.36 12 -0.15 13 -0.15 14 0.09 15 0.63 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.71 26 -0.05 27 -0.15 28 -0.15 29 -0.11 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 6 -0.55 7 0.12 8 0.18 > 4 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 5 1 26 27 28 29 rings 6 14 16 19 20 23 24 rings 6 4 5 7 8 11 15 rings 6 7 8 9 10 12 13 rings 6 9 10 17 18 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 032E798600000001 > 89.321 > 50.805 > 10670039 82 18410295809479939380 10842051 180 17771910438258713681 10871710 139 18410014312764699873 10937287 8 17908708328283536013 1100329 8 18411701011142098301 11049842 53 17912069560841332810 11059845 2 17835495165189319824 11476731 47 16823327491052537493 11477941 20 18129655451946466852 11513181 2 17984418529891992319 12107183 9 17903910064098633434 12236239 1 18114736131292976662 12293681 160 18261098725736701539 12655364 131 17241585270853952506 12788726 201 18408885152624206410 138480 1 15891376972782489773 13911987 19 18194384625556422413 14114206 34 18268123462492279797 14739800 52 18339905079523073112 14784336 7 18117262852126666490 14790565 3 18054794975432048161 14931854 50 18334008432179036439 14932702 115 18130498622704327392 15064981 113 18201148842148384926 15419008 47 17845653780504033104 15419009 47 17908161893027819614 15420108 30 17615958916512778994 15876981 60 18337675329237841005 15961568 22 17982157126901185000 15968369 26 17183889806456150749 161222 10 18121808065639622204 17818456 19 18266730282401955074 19319366 153 18115022992522257987 20511986 3 17968366836805537340 20642791 35 18268137833758585587 21033650 10 18265639653072242766 21049683 271 18115580595763648271 23516275 100 17837763801112937512 23558518 356 18264210205935361274 23559900 14 17980189018156253231 245318 6 17900559877353268668 3610482 184 18117025272036974628 38570 142 17752514008970922918 397830 11 11314603077773965502 44802255 64 17846505885347055942 469060 322 18269294463898040579 4756261 7 8494413815642871830 5104073 3 16806724183020166512 5171179 24 18057037136958910361 550186 7 18202567245985383302 6700243 42 17772218506648794398 7808743 9 18269553849399193289 9849439 229 17909550558448794361 9980921 221 18265640748589701060 9981440 41 18050290267575995281 > 573.97 11.53 5.84 1.35 15.01 7.41 0.22 0.01 -4.06 -9.33 1.68 0.83 -0.63 -2.31 > 1281.499 > 303.4 > 2 5 10 $$$$