[
  {
    "molid": "mol7852",
    "smiles": "CC1=Nc2ccc(F)cc2C(O)(C(N)=O)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=Nc2ccc(F)cc2[C@@](O)(C(N)=O)N1",
        "std_free_energy": -6.237386703491211,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]c2ccc(F)cc2[C@@](O)(C(N)=O)N1",
        "std_free_energy": -3.7913763523101807,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]