4608040 -OEChem-04242402503D 38 41 0 0 0 0 0 0 0999 V2000 3.7341 -1.5844 0.3640 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 -1.1146 -0.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3673 0.8717 0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 1.8677 0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 -0.3844 -0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 0.9175 -0.2406 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -0.2157 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 -0.1586 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -0.3277 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 -0.7134 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9214 0.6152 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 0.9557 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -1.4430 -0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 0.8997 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6217 -1.4990 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6524 -1.3580 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6137 -0.5310 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 0.2320 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 -1.1728 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 1.5138 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6652 0.6752 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5725 -0.2630 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3090 1.0633 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0227 1.1536 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 1.9230 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -2.3870 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 1.8472 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 -2.4613 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8527 -2.4262 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7499 -1.1167 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -1.3175 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6488 -0.7276 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5105 -0.7711 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7443 -2.2069 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 2.5522 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8743 2.2215 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6016 -0.5981 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1319 1.7566 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 21 2 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 31 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 11 20 2 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 36 1 0 0 0 0 M END > 4608040 > 0.8 > 1 4 7 5 6 2 3 > 34 1 -0.08 10 0.04 11 0.23 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.28 17 0.28 18 0.09 19 -0.15 2 -0.36 20 -0.15 21 0.62 22 -0.15 23 -0.15 24 -0.07 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 31 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.55 6 -0.57 7 0.05 8 0.33 9 0.12 > 4.8 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 8 10 11 rings 6 10 11 19 20 22 23 rings 6 2 3 16 17 18 24 rings 6 7 9 12 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0046502800000001 > 66.5324 > 45.747 > 10 15 18186241740164498811 10050765 1 18050849922714051791 10066227 49 17417821578496641774 102385 1 15622247840439728407 10299344 5 18412262839327891823 10319688 140 14188752744468242892 10595046 47 18410292475836127353 11315181 36 18272371971744048033 11524674 6 16200430295467744447 11719270 70 18130786733521508934 11724838 91 18334575763283825318 12091667 2 18333170566507691233 12166972 35 18408042926617778532 12236239 1 18410292505890329206 12516196 113 18131912663318600984 13533116 47 17095514042833692370 13899415 154 17561363989380026552 14123256 10 18410856563940038125 14251764 18 18410855468723377646 14251764 46 18411136935115434954 14849402 71 18340491178617678345 14856354 85 16200431395164039797 14933364 13 18410856559703223009 15131766 46 15504651748383377446 15183329 4 18342741805951926624 15716309 27 18411981360451891783 15840311 113 18261115206328057188 15849732 13 18334295378880492638 16120349 18 18333729151914964724 16989713 51 17345461760785205215 18335252 98 18342181076876794927 18681886 176 18343012333457738065 19611394 137 18042700570932545859 20157964 124 18410014317339300358 20281389 69 18261108574033316812 21150785 3 18413671322328766906 21267235 1 18412830178779990224 21315763 28 18408885114428319456 21792934 111 18341883079329630752 22224240 67 15936410056777861010 23035841 295 18131069342390067215 23522609 53 18198088978271348857 23559900 14 18337104691826066465 23622692 88 15936413351023324110 255183 451 18054797187778055742 335352 9 18408326593150747990 34797466 226 17060062575424417220 350125 39 18413106160900146489 3545911 37 18409166610927280878 397830 11 15792877674121040920 4073 2 17967819396205726346 4325135 7 18412262839755121047 4340502 62 16732984215437135762 4463277 17 18410855460128174797 5758199 1 18408044004970477099 59682541 35 18410857693943776907 59755656 520 18040711497999535667 67123 10 18410012156200331351 8209 1 18410292510180028236 9996256 80 18411980252007464086 > 470.19 23.81 1.63 0.65 9.6 0.04 0 -1.42 0.09 -0.2 -0.02 -0.04 0.04 -0.81 > 1029.196 > 255 > 2 5 10 $$$$