1813204 -OEChem-04192412173D 53 56 0 0 0 0 0 0 0999 V2000 -2.5317 0.1079 0.1859 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -1.9204 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 -2.8481 -0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 -0.7584 1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 -0.5501 -0.1759 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 1.7531 0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 0.4246 -0.6783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 -1.5387 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5044 -2.3533 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3276 -1.7579 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2176 0.5459 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 -2.5093 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -2.0660 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -2.4984 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -2.0631 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4431 -0.4518 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -1.9205 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4296 -2.3516 1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0034 1.9642 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2431 -1.0342 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 -0.4460 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3174 1.1556 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7943 1.8294 1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5737 2.3049 -0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 1.9810 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8820 1.0301 0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1710 2.0374 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9500 2.5142 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7488 2.3803 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0301 2.7011 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0364 1.7513 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6106 2.5867 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2715 -3.5251 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1593 -1.9587 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 -2.7246 2.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7675 0.0614 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9404 -0.3121 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7921 -1.4693 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2479 -1.7226 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 -2.4637 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -0.1908 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 -1.5911 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7844 0.5638 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3518 1.5682 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 2.4161 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4307 2.0778 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4978 0.4060 1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7926 1.9338 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3998 2.7816 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8205 2.5428 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4772 3.3515 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4896 1.6629 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5097 3.1478 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 10 2 0 0 0 0 4 21 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 11 2 0 0 0 0 6 19 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 1813204 > 1 > 1 17 21 13 27 15 9 8 4 30 23 10 19 18 28 3 7 26 20 5 6 11 25 22 2 16 24 12 14 29 > 48 1 -0.24 10 0.62 11 0.65 12 -0.18 13 -0.15 14 -0.15 15 0.08 16 0.3 17 -0.15 18 -0.15 19 0.18 2 -0.36 20 0.34 21 0.57 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.63 7 -0.55 8 0.12 9 0.03 > 7.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 8 10 11 rings 6 19 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings 6 9 13 14 15 17 18 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 001BAAD400000001 > 126.0002 > 40.609 > 10 15 17895481323976388459 10280341 67 18341882014082958064 10533779 1 18410284805072847380 10625338 131 18411131472861696352 10930396 42 16805323284953024877 11135609 201 18187643570815283907 11181472 205 18335140917615519014 11409948 8 18335434470008676889 11421887 21 18200883885658630896 11421887 45 18270666658716275176 11578821 258 18412544340238768092 11973864 47 18341608269630298411 12133447 93 18340781407465212964 12522641 68 18273214235715884814 12539765 74 18342461422367304278 12895837 130 18412265055927038863 13248334 5 18193555563366520810 13627175 4 11095887077060497180 13726171 33 18342746174545954139 14359421 15 12247682642874505948 14394314 77 18334859432857585708 14617042 71 18341337687245083585 15347591 1 18413390925648629326 15350500 55 18344145904202675174 15510800 12 7781520334610564056 15684393 108 10735862985830715146 15685185 35 18412827993195842881 1577012 14 18409163316524282762 15803439 3 16559031601788183966 15840311 113 18261115115131384806 16126227 98 18410576184174706691 16989713 51 17273124920289303319 16991971 28 10663817477424614596 16992752 21 18199462346257986895 16994733 274 18409726283768200698 1768 4 18341339916448550841 19302320 297 17894354402152900796 2026 5 9367353625989892740 20609170 114 17603872269400615899 20766409 102 18338800121945064277 20982279 24 12031208673002344349 21298829 104 18335423487012597708 21307412 95 13038896751156376333 21585482 111 18408040702394197972 21792938 703 11671769499533759910 23576562 1 16055733495531362721 24771293 8 18334012813024390902 2851757 41 9367344860046252068 306946 40 16988271080955099368 3711267 37 18339369651351208552 3918712 181 18413105057193901888 393628 194 18262519316123654132 4366758 26 18118128198338772444 4403749 210 18334299777740134059 44802255 64 17632297921137105639 4516262 110 18262228933622420791 54039377 194 8790885190226782128 5470011 282 12679166229067064714 5776283 40 18272087210147198465 5937810 71 18202289108398831673 6201320 82 18271261459988316808 6289498 60 18187079551378654140 636775 72 18410011078190115188 6698420 124 18113057143215863986 6712543 237 15068628171030312809 9980921 7 18260543429836703301 > 629.84 34.37 4.09 1.24 38.11 0.16 -0.11 -44.9 -1.07 -1.27 0.25 0.47 -0.21 -1.35 > 1366.051 > 345 > 2 5 10 $$$$