[
  {
    "molid": "mol4016",
    "smiles": "Nc1cccnn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccnn1",
        "std_free_energy": -6.199489593505859,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccn[nH+]1",
        "std_free_energy": -1.8210055828094482,
        "relative_population": 0.2582189174234137
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc[nH+]n1",
        "std_free_energy": -1.58195960521698,
        "relative_population": 0.20331607029103585
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1cccnn1",
        "std_free_energy": -2.555920362472534,
        "relative_population": 0.5384650122855504
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.1900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.19000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]