53347952 -OEChem-04242408043D 49 52 0 0 0 0 0 0 0999 V2000 1.6911 2.7290 0.4454 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0493 -2.2969 0.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -1.7942 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8387 0.8569 0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8078 -0.1059 -0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 0.3965 0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 0.5076 0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6901 -0.0141 0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2267 2.1376 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3768 1.1422 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0504 1.3551 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 0.0732 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 1.7810 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 -0.8130 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5210 -1.2564 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 0.8964 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -0.3913 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0048 -1.1740 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 1.3053 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6616 -2.4891 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 2.6170 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7821 1.0348 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 -0.8398 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -1.0985 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 -2.3855 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7483 -2.5719 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0230 -0.2340 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5971 -1.4808 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1985 2.1128 0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 3.0376 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1129 2.4150 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1308 1.5283 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8716 0.9218 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 2.7798 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 -1.8142 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -1.0870 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4415 -0.3765 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1709 -0.9461 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5318 -2.7441 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7369 -2.4358 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2526 -3.3100 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 3.5006 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 1.1916 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -3.2387 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1595 -3.5654 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6734 -1.6093 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9764 2.8753 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6029 2.1134 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 2.3750 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 43 1 0 0 0 0 8 24 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 13 34 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 53347952 > 1 > 1 48 24 7 36 57 51 15 42 49 4 47 21 14 44 45 35 52 43 18 22 41 56 13 54 8 26 12 33 11 9 55 25 20 10 17 30 28 29 32 34 38 31 50 37 16 39 23 46 53 40 27 2 19 6 5 3 > 36 1 -0.08 10 0.3 11 -0.14 12 0.12 13 -0.15 14 -0.15 15 0.57 16 0.05 17 -0.15 18 0.06 19 0.17 2 -0.57 21 -0.11 22 0.44 23 0.54 24 0.4 25 -0.15 26 -0.15 27 0.39 28 -0.15 29 0.28 3 -0.57 34 0.15 35 0.15 36 0.15 4 -0.36 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 5 -0.48 6 -0.57 7 -0.49 8 -0.62 9 0.14 > 7.6 > 10 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 acceptor 5 1 6 19 21 22 rings 5 5 9 10 11 12 rings 6 11 12 13 14 16 17 rings 6 8 24 25 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032E067000000001 > 81.6052 > 50.879 > 10391435 84 18261670488435487499 10835480 77 18337386055091734532 11315181 36 18343022173275818521 11409948 8 18270391824121702248 117089 54 17973169710561689419 11719270 70 18341890754520727174 12082328 90 18411416194543356917 12516196 113 18343300345237893176 12522641 24 17417528146325691280 13685833 64 18413389834472435584 13690498 29 18261386737795672109 13692114 37 18113331991464323138 14178184 131 18059008501621576335 15183329 4 16298107566657066854 15419008 91 18263623148193857892 15510800 12 18115033012670462283 15927050 60 17697590345384686396 16067689 302 18343866640917967196 18335252 98 18413108373150753538 18603816 31 17489017271952358831 18608769 82 18410011061453624011 19841028 212 18190459368660510218 2026 5 18412825759834695199 20721686 124 12035717709594296032 21033650 10 16877937193104143173 21049683 271 18412545448757211400 21130935 74 18270683065342561290 21150785 3 16805039632000172167 21267235 1 18409450302233781881 21315763 28 18409166572415032484 21682296 61 18411141351359952947 22149856 69 18060145293448358600 23424782 7 18409166623590773104 23522609 53 18123505810678186465 23559900 14 18411411834608765089 24771750 20 18119255210473475964 3004659 81 18186519882642492768 335352 9 18337103476883279557 3383291 50 18408885153031135723 4066623 53 15502374543568714876 4073 2 18113904879396254730 439807 62 18408045126094058687 4461854 278 17775290494877069903 44880568 143 18040715818805305412 465052 167 18202002122741729388 5104073 3 11023837193069542837 54039377 194 18342459262040192135 5718773 13 18411981382190771231 58083652 198 16343408567056400761 59682541 35 18201709657945891930 636775 8 18341902857453601214 9962374 69 18270673307414183071 999808 66 18408047312501574171 > 563.12 26.95 3.08 0.73 2.93 0.01 0.02 16.19 1.64 0.33 -0.05 -0.36 -0.08 2.01 > 1216.29 > 313.1 > 2 5 10 $$$$