[
  {
    "molid": "mol13822",
    "smiles": "Nc1ccnc(-c2ccccn2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccnc(-c2ccccn2)c1",
        "std_free_energy": -4.5966901779174805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccnc(-c2cccc[nH+]2)c1",
        "std_free_energy": -6.9640302658081055,
        "relative_population": 0.21997587212278752
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc[nH+]c(-c2ccccn2)c1",
        "std_free_energy": -7.079190254211426,
        "relative_population": 0.24682457375200345
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccnc(-c2ccccn2)c1",
        "std_free_energy": -7.849408149719238,
        "relative_population": 0.533199554125209
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.10000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]