HMDB0248950 RDKit 3D benfluralin 39 39 0 0 0 0 0 0 0 0999 V2000 -4.4347 1.0929 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 0.0122 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 0.4502 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 -0.4326 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -0.8212 -0.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 -1.7714 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 -3.1763 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 -0.1389 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 0.9950 0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 1.5033 1.5639 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.5397 0.7658 2.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0241 2.8821 1.6804 O 0 0 0 0 0 1 0 0 0 0 0 0 2.3057 1.7441 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 1.3759 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 2.2212 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 2.9885 -1.6418 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 1.5133 -0.5366 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 3.0804 0.5928 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 0.2357 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 -0.5651 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -1.7131 -1.7853 N 0 0 0 0 0 4 0 0 0 0 0 0 3.1695 -2.2320 -2.0134 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -2.3465 -2.3665 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.9541 2.0153 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7685 1.1808 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1781 0.6738 -0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 0.0597 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -0.9751 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 0.7637 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 1.4664 -0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 -1.4346 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -0.0939 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 -1.4813 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 -1.8770 1.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -3.5137 0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7579 -3.1223 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -3.9089 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 2.6538 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 -0.0701 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 14 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 20 8 1 0 1 24 1 0 1 25 1 0 1 26 1 0 2 27 1 0 2 28 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 6 33 1 0 6 34 1 0 7 35 1 0 7 36 1 0 7 37 1 0 13 38 1 0 19 39 1 0 M CHG 4 10 1 12 -1 21 1 23 -1 M END