[
  {
    "molid": "mol5453",
    "smiles": "Cc1ccc(NCC(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc([NH2+]CC(=O)[O-])cc1",
        "std_free_energy": -6.638829708099365,
        "relative_population": 0.9561159553724659
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH2+]CC(=O)O)cc1",
        "std_free_energy": 1.6485109329223633,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(NCC(=O)[O-])cc1",
        "std_free_energy": -8.987530708312988,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]