[
  {
    "molid": "mol3412",
    "smiles": "CC(N)CCc1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](N)CCc1ccc(O)cc1",
        "std_free_energy": -1.963685393333435,
        "relative_population": 0.1982046868198386
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@H]([NH3+])CCc1ccc([O-])cc1",
        "std_free_energy": -3.361238479614258,
        "relative_population": 0.8017953131801615
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H]([NH3+])CCc1ccc(O)cc1",
        "std_free_energy": -9.92415714263916,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1400003,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]