[
  {
    "molid": "mol5123",
    "smiles": "Nc1ccc2nc3cc(N)ccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2nc3cc(N)ccc3nc2c1",
        "std_free_energy": -7.924100875854492,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2nc3cc([NH3+])ccc3nc2c1",
        "std_free_energy": -4.482903957366943,
        "relative_population": 0.22950215823076736
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]c3cc(N)ccc3nc2c1",
        "std_free_energy": -5.694028377532959,
        "relative_population": 0.7704978417692326
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]