123961 -OEChem-03282412533D 25 24 0 1 0 0 0 0 0999 V2000 0.6234 1.4890 -0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -1.0593 -1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -1.2440 1.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3359 -0.2171 0.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0929 -0.5631 0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 1.1316 1.1728 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 0.4796 0.0848 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6702 -0.3437 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9355 -0.3174 -0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9712 0.4771 -0.1016 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1631 0.5894 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -0.4218 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 0.9944 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7301 -1.1013 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9921 -0.8908 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9535 1.2213 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1819 1.1375 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 1.2995 -0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 1.0359 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -1.8091 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 0.4387 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1456 1.6138 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1511 -0.9377 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8592 -1.7250 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 0.3844 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 12 2 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 23 1 0 0 0 0 M END > 123961 > 0.6 > 3 36 28 10 26 39 37 20 5 4 29 14 43 35 41 8 19 25 6 1 33 46 42 30 45 23 38 34 9 7 32 22 11 27 13 18 44 24 2 40 16 15 17 21 31 12 > 19 1 -0.68 10 0.33 11 0.28 12 0.45 19 0.4 2 -0.68 20 0.4 21 0.36 22 0.36 23 0.06 24 0.4 25 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.99 7 0.28 8 0.28 9 0.28 > 5 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 6 donor > 12 > 4 > 0 > 0 > 0 > 0 > 1 > 11 > 0001E43900000003 > 22.7337 > 55.841 > 10219947 1 18409167714085068582 11062470 55 8574714598161106210 12932764 1 18130207320519903200 14325111 11 17917715664639022709 14993402 34 18411696595113345349 15219456 202 15769228145337979349 190213 19 18411416211380113444 19422 9 18340209600766629754 20201158 50 16443345360194062856 20279233 1 15574716876151887770 20281407 28 15864070974820356368 20645464 45 15267347331693045437 20645477 70 17823402825963957171 20711985 327 18186809075559455180 22485316 2 17167855365972866155 23235685 24 17489867141613189263 23402539 116 16774072969103810085 29004967 10 17458064841801323096 3248919 1 15791740658827676109 5084963 1 18409165524058091753 > 212.63 6.48 1.14 0.96 0.81 0.12 0 -0.67 0.91 -0.03 -0.02 -0.13 -0.03 -0.5 > 402.712 > 129.3 > 2 5 10 $$$$