[
  {
    "molid": "mol8369",
    "smiles": "COc1ccc2nc3cc(Cl)ccc3c(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c(N)c2c1",
        "std_free_energy": -4.0847015380859375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2[nH+]c3cc(Cl)ccc3c(N)c2c1",
        "std_free_energy": -9.045720100402832,
        "relative_population": 0.6285249831180979
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2nc3cc(Cl)ccc3c([NH3+])c2c1",
        "std_free_energy": -8.51982593536377,
        "relative_population": 0.3714750168819022
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]