HMDB0254690 RDKit 3D Metsulfuron-methyl 41 42 0 0 0 0 0 0 0 0999 V2000 2.6795 -2.7802 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3064 -1.6852 -0.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -1.1263 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -1.6386 0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4006 -0.0203 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 0.4211 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3141 1.4734 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 2.1095 2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 1.6983 2.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 0.6236 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 0.1822 2.5611 S 0 0 0 0 0 6 0 0 0 0 0 0 1.3400 -1.2259 3.0903 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 1.1112 3.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 0.3700 1.4953 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2545 1.6602 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 2.6514 1.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 1.9655 0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 1.0763 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 -0.2351 -0.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 -1.0173 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3684 -2.4739 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1666 -0.4550 -1.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 0.8652 -1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 1.4479 -2.8001 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0352 0.6017 -3.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1791 1.5951 -1.3406 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4109 -3.4678 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1581 -3.3854 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9304 -2.3952 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0497 -0.1007 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2611 1.8118 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2602 2.9347 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 2.2212 3.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -0.4285 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 2.9839 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2856 -2.6494 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3809 -2.8232 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5639 -3.0377 -1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8195 0.4969 -4.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 -0.4248 -2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0177 1.0691 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 2 0 10 5 1 0 26 18 1 0 1 27 1 0 1 28 1 0 1 29 1 0 6 30 1 0 7 31 1 0 8 32 1 0 9 33 1 0 14 34 1 0 17 35 1 0 21 36 1 0 21 37 1 0 21 38 1 0 25 39 1 0 25 40 1 0 25 41 1 0 M END