[
  {
    "molid": "mol7668",
    "smiles": "Nc1n[nH]c(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1n[nH]c(-c2ccccc2)n1",
        "std_free_energy": -7.171728134155273,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(-c2ccccc2)[nH][nH+]1",
        "std_free_energy": 0.7622966766357422,
        "relative_population": 0.43644121516713885
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1n[nH]c(-c2ccccc2)n1",
        "std_free_energy": 1.8479931354522705,
        "relative_population": 0.1473715920484928
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1n[nH]c(-c2ccccc2)[nH+]1",
        "std_free_energy": 0.8098152279853821,
        "relative_population": 0.4161871927843683
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]