[
  {
    "molid": "mol20388",
    "smiles": "NC(CO)C(=O)NNCc1ccc(O)c(O)c1O",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CO)C(=O)NNCc1ccc([O-])c(O)c1O",
        "std_free_energy": -3.509471893310547,
        "relative_population": 0.11913380124326384
      },
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O",
        "std_free_energy": -5.25864315032959,
        "relative_population": 0.6849997673890106
      },
      {
        "id": "0_9",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1[O-]",
        "std_free_energy": -2.9612433910369873,
        "relative_population": 0.06885609447354747
      },
      {
        "id": "0_10",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CO)C(=O)NNCc1ccc(O)c([O-])c1O",
        "std_free_energy": -3.309805393218994,
        "relative_population": 0.09757104131685704
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O",
        "std_free_energy": -7.332024097442627,
        "relative_population": 0.9914287636342397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]