[
  {
    "molid": "mol8458",
    "smiles": "COc1ccc(N)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(N)c(C(=O)O)c1",
        "std_free_energy": -4.214804649353027,
        "relative_population": 0.28945161857353785
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc([NH3+])c(C(=O)[O-])c1",
        "std_free_energy": -5.112853527069092,
        "relative_population": 0.7105483814264623
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([NH3+])c(C(=O)O)c1",
        "std_free_energy": 3.3448545932769775,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(N)c(C(=O)[O-])c1",
        "std_free_energy": -8.860525131225586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]