[
  {
    "molid": "mol347",
    "smiles": "CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@](Cc1ccc(O)c(O)c1)(N[NH3+])C(=O)[O-]",
        "std_free_energy": -8.603630065917969,
        "relative_population": 0.2167693441704773
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[C@](Cc1ccc(O)c(O)c1)([NH2+]N)C(=O)[O-]",
        "std_free_energy": -9.871135711669922,
        "relative_population": 0.7699607225656032
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@](Cc1ccc(O)c(O)c1)([NH2+][NH3+])C(=O)[O-]",
        "std_free_energy": -9.772315979003906,
        "relative_population": 0.9998616318640285
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]