[
  {
    "molid": "mol14831",
    "smiles": "Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(-c2ncc(-c3ccccc3)o2)cc1",
        "std_free_energy": -7.423868179321289,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(-c2ncc(-c3ccccc3)o2)cc1",
        "std_free_energy": 0.9956537485122681,
        "relative_population": 0.6386877598538567
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1",
        "std_free_energy": 1.5653269290924072,
        "relative_population": 0.36131224014614327
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1ccc(-c2[nH+]cc(-c3ccccc3)o2)cc1",
        "std_free_energy": 15.695127487182617,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.00999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.06,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.0599999986588955,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]