[
  {
    "molid": "mol7003",
    "smiles": "Nc1ncc(Br)c(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Br)c(O)n1",
        "std_free_energy": -6.9031548500061035,
        "relative_population": 0.9995408810324099
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc(Br)c(O)[nH+]1",
        "std_free_energy": 5.269657611846924,
        "relative_population": 0.10090019994779922
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(Br)c(O)n1",
        "std_free_energy": 3.512129545211792,
        "relative_population": 0.5850281557939273
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(O)c(Br)c[nH+]1",
        "std_free_energy": 4.135751724243164,
        "relative_population": 0.3135747587649088
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ncc(Br)c([O-])n1",
        "std_free_energy": -2.5042452812194824,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]