Table 1.
BMRB ID, No. of atoms, No. of rotatable bonds, Force-field generated conformation, ANI optimized conformations, and No. of Cluster are reported.
| No | Metabolites | BMRB ID | No. of atoms | No. of rotatable bonds | Conf. Nos. (FF) | ANI Optimized Conf. Nos. | Number of clusters |
|---|---|---|---|---|---|---|---|
| 1 | L- citrulline | bmse000032 | 25 | 6 | 171 | 171 | 15 |
| 2 | O-succinyl-L-homoserine | bmse000058 | 28 | 8 | 501 | 485 | 25 |
| 3 | 4-hydroxyphenethyl-alcohol | bmse000173 | 20 | 4 | 32 | 30 | 5 |
| 4 | N-acetyl-D-glucosamine | bmse000231 | 30 | 6 | 112 | 93 | 10 |
| 5 | N-acetylneuraminic-acid | bmse000057 | 40 | 10 | 245 | 236 | 20 |
| 6 | Salicylate | bmse000252 | 16 | 2 | 2 | 2 | 2 |
| 7 | Kanamycin | bmse000201 | 69 | 17 | 207 | 207 | 20 |
| 8 | Methyl-N-acetyl-alpha-D-glucosaminide | bmse000196 | 33 | 6 | 104 | 102 | 10 |
| 9 | Pantothenate | bmse000287 | 32 | 8 | 380 | 378 | 25 |
| 10 | Choline | bmse000285 | 21 | 3 | 7 | 7 | 7 |