[
  {
    "molid": "mol8459",
    "smiles": "Cc1ccc(C(=O)O)c(N)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(C(=O)[O-])c([NH3+])c1",
        "std_free_energy": -4.233096122741699,
        "relative_population": 0.27416591768963733
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc(C(=O)O)c(N)c1",
        "std_free_energy": -5.206684112548828,
        "relative_population": 0.7258340823103626
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(C(=O)O)c([NH3+])c1",
        "std_free_energy": 4.02374267578125,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(C(=O)[O-])c(N)c1",
        "std_free_energy": -8.830327033996582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]