[
  {
    "molid": "mol5119",
    "smiles": "Nc1ccnc2ccc3ncccc3c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccnc2ccc3ncccc3c12",
        "std_free_energy": -5.106797218322754,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc[nH+]c2ccc3ncccc3c12",
        "std_free_energy": -6.65880012512207,
        "relative_population": 0.3424708666536006
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccnc2ccc3[nH+]cccc3c12",
        "std_free_energy": -6.23822021484375,
        "relative_population": 0.22488894058400086
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccnc2ccc3ncccc3c12",
        "std_free_energy": -6.892519950866699,
        "relative_population": 0.4326401927623987
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.30000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]