[
  {
    "molid": "mol5121",
    "smiles": "Nc1ccc2nc3ccccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2nc3ccccc3nc2c1",
        "std_free_energy": -8.075909614562988,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2nc3ccccc3nc2c1",
        "std_free_energy": -0.961230993270874,
        "relative_population": 0.10851702584091957
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2[nH+]c3ccccc3nc2c1",
        "std_free_energy": -2.16654372215271,
        "relative_population": 0.36220842642572354
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2nc3ccccc3[nH+]c2c1",
        "std_free_energy": -2.5458312034606934,
        "relative_population": 0.5292745477333568
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]