[
  {
    "molid": "mol14523",
    "smiles": "C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[n+]1ccc(-c2nc3ccccc3[n-]2)cc1",
        "std_free_energy": -1.2435238361358643,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[n+]1ccc(-c2nc3ccccc3[nH]2)cc1",
        "std_free_energy": -6.1844482421875,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[n+]1ccc(-c2[nH]c3ccccc3[nH+]2)cc1",
        "std_free_energy": 3.784984827041626,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8900003,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.26,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.25999999046326,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]