[
  {
    "molid": "mol7315",
    "smiles": "Nc1cc(-c2ccccc2)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(-c2ccccc2)nc(N)n1",
        "std_free_energy": -6.13446044921875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(-c2ccccc2)[nH+]c(N)n1",
        "std_free_energy": -4.574517250061035,
        "relative_population": 0.15374698944464857
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc(-c2ccccc2)nc([NH3+])n1",
        "std_free_energy": -5.400343894958496,
        "relative_population": 0.35112243157220974
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(-c2ccccc2)nc(N)[nH+]1",
        "std_free_energy": -4.860100269317627,
        "relative_population": 0.20456613973977036
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])cc(-c2ccccc2)n1",
        "std_free_energy": -5.211034297943115,
        "relative_population": 0.29056443924337133
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]