49795630 -OEChem-04252404173D 47 50 0 0 0 0 0 0 0999 V2000 -3.5091 -1.4613 0.4537 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3137 1.3335 1.4855 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8279 -4.0455 0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 2.1939 1.6657 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7681 2.3525 0.0246 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1526 -2.9712 0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 -0.6185 -0.4779 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1575 -1.8071 -0.5885 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 -1.7557 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -0.6341 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3266 0.1933 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 -1.7692 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -3.0339 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 0.5043 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 1.0695 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9648 1.7863 -1.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 -0.7626 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -4.1901 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8452 0.2059 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0947 2.5627 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1843 -0.6831 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4299 1.7698 -2.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 1.2539 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3931 2.4096 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 1.3335 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0912 0.3650 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 2.0386 2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8891 2.3600 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.4917 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -2.6841 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -3.9955 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 -5.0120 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 -4.4837 -0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9835 0.0880 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 3.2037 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3622 -1.4319 -2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4784 2.3089 -2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 0.7444 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1223 2.2494 -3.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1934 2.8782 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9401 0.3628 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 2.1048 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 1.1245 3.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 2.8786 3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5262 1.4817 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5803 2.4787 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4930 3.2373 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 13 2 0 0 0 0 4 23 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 20 35 1 0 0 0 0 21 26 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > 49795630 > 0.8 > 1 83 79 34 76 26 84 33 63 45 13 66 48 69 50 77 74 39 46 7 61 54 31 49 72 11 20 27 73 2 23 32 43 62 60 75 71 25 78 82 52 56 19 47 28 81 16 58 64 24 38 67 51 22 3 14 36 15 10 70 18 6 59 35 17 42 37 41 5 12 44 57 65 40 21 4 55 53 9 8 80 68 29 30 > 35 1 -0.08 10 0.12 11 0.04 12 0.56 13 0.71 14 -0.15 15 0.04 16 -0.18 17 0.1 18 0.3 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.18 23 0.08 24 -0.11 25 0.08 26 -0.15 27 0.28 28 0.28 29 0.15 3 -0.57 30 0.4 34 0.15 35 0.15 36 0.15 4 -0.36 40 0.15 41 0.15 5 -0.36 6 -0.42 7 -0.57 8 -0.55 9 -0.05 > 5 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 9 10 11 14 rings 5 2 15 16 20 24 rings 6 17 19 21 23 25 26 rings 6 6 7 9 10 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02F7D22E00000001 > 97.1346 > 40.683 > 10 15 18040161712473901721 10074138 170 17531259408678478123 10165383 225 18335148540196260118 10411042 1 17544200840557587203 11595378 159 16443339824139922309 12107183 9 18189039946672818410 12390115 104 18340216249465752667 12403259 415 18410303505460174223 12422481 6 17095523946548157607 12596602 18 15719683082228716973 12717326 135 18198037349112769944 12769317 202 18341888537446631603 13540713 4 18266763361966385886 13726171 33 18264776648098582496 13878862 14 18046608037472849149 13944108 23 17982456988052595369 13955234 65 18046067056172327163 14251764 75 18408326596427778896 14347329 18 18337386140869482008 14848178 96 18341045238093525329 14931854 50 17846225423339814416 14932701 244 17984114214780497863 15183329 4 16272210764977916793 15238133 3 18341603846520605216 18608769 82 18267592484286244699 19301679 30 8358247195025162005 21033648 29 18340482365491888968 21049683 118 18262499451773485227 21279426 13 18272382966485857334 22122407 14 17840036139902480337 23559900 14 18269834203390063010 23845131 108 18334018263955853803 2748736 6 18410568474735381925 283562 15 18264764536385791835 2838139 119 18340763732935921453 376196 1 18410571756380825639 4058900 60 18338525140009612368 4371632 12 16843015771164552353 437795 51 18272095981224309777 508706 21 18267580397762587010 5104073 3 18186804664385650715 5252454 2 18408597054686638295 57124632 79 18189606147188436507 5718773 13 9511191716066966292 6697151 62 17104225306005049439 7808743 9 18261673778722950388 7970288 3 9655570799238108997 9896288 288 17970635305941498930 > 551.37 15.65 4.37 1.52 1.01 4.22 -0.17 -19.07 2.38 -0.05 -0.76 -0.31 -1.22 1.45 > 1185.246 > 309 > 2 5 10 $$$$