HMDB0259516 RDKit 3D Ranisen 43 43 0 0 0 0 0 0 0 0999 V2000 4.8853 2.3829 2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5867 1.7839 0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0093 0.7663 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7611 -0.2149 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2401 -1.2665 -1.1430 N 0 0 0 0 0 4 0 0 0 0 0 0 5.4479 -1.2217 -2.3715 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 -2.3190 -0.6381 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6299 0.8016 -0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 0.3876 0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 0.5558 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1255 -0.4472 -1.4123 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 -0.2820 -2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -0.8598 -1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -2.1800 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 -2.2490 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1246 -1.0033 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1007 -0.6811 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3396 -0.1574 0.7409 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0860 -1.0020 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3277 1.2274 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2554 -0.2361 -0.4462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 2.9429 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6395 1.6286 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 3.1271 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5563 2.0896 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8241 -0.2485 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 1.1642 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 -0.6881 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5887 0.9852 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 1.6342 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 0.3031 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 0.7786 -2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -0.8800 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 -2.9904 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 -3.1029 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 0.0444 1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3015 -1.6069 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7680 -0.4320 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 -1.7438 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7887 -1.6097 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 1.7864 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9846 1.3659 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 1.6668 0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 16 21 1 0 21 13 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 25 1 0 4 26 1 0 8 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 12 32 1 0 12 33 1 0 14 34 1 0 15 35 1 0 17 36 1 0 17 37 1 0 19 38 1 0 19 39 1 0 19 40 1 0 20 41 1 0 20 42 1 0 20 43 1 0 M CHG 2 5 1 7 -1 M END