3032849 -OEChem-09032119353D 25 24 0 1 0 0 0 0 0999 V2000 -2.0175 2.0015 -0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5692 1.4540 -0.4259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -0.1771 1.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3709 -1.9437 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 -1.5318 0.2192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 0.1448 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0498 -0.0127 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 0.6718 0.5007 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4531 -0.6324 -0.7533 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0235 -0.1762 -0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 0.2019 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 0.8443 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -0.8092 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -0.6507 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 0.9665 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 0.7510 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 -0.7465 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7412 -0.2105 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0046 0.3143 -0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -2.3984 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 -2.5434 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4327 2.5347 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8902 -2.0214 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 -1.4936 1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 1.9939 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 11 1 0 0 0 0 2 25 1 0 0 0 0 3 11 2 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 M END > 3032849 > 0.6 > 6 13 66 50 28 65 17 57 75 35 74 9 52 22 61 39 47 69 12 63 21 34 43 40 64 33 15 72 53 51 3 37 60 11 36 44 62 38 5 24 59 25 48 19 55 32 18 67 54 27 20 56 1 45 2 26 49 14 31 23 41 8 29 16 46 10 76 7 42 58 70 68 71 4 30 73 > 15 1 -0.68 10 0.27 11 0.66 2 -0.65 20 0.36 21 0.36 22 0.4 23 0.36 24 0.36 25 0.5 3 -0.57 4 -0.99 5 -0.99 8 0.28 9 0.33 > 5 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 3 2 3 11 anion > 11 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 002E471100000006 > 7.3879 > 45.73 > 107287 299 17418105333483411166 10857977 72 18202280333711937457 12162725 195 18335138678524216552 12716758 59 18195248811002834889 12897270 3 18412548716878098629 12932741 1 17916594115597315813 12932764 1 18266757791434902943 14325111 11 18412546509101449540 14390081 3 17917427584018649561 19973954 147 18268718220472444981 20201158 50 18411698798822133427 20711985 344 12325617058248912086 21028194 46 18060419127440833162 23552423 10 18337961073528165383 3248919 1 18411978031641136893 5084963 1 18059868246245325828 > 198.8 5.17 1.61 0.88 0.93 0.02 0.02 0.12 0.56 0.37 -0.06 -0.29 0.01 -0.03 > 371.64 > 123.5 > 2 5 10 $$$$