[
  {
    "molid": "mol5026",
    "smiles": "Nc1cnc2cc3ccccc3cc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc2cc3ccccc3cc2c1",
        "std_free_energy": -6.504146575927734,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cnc2cc3ccccc3cc2c1",
        "std_free_energy": -1.5555920600891113,
        "relative_population": 0.4593306622649153
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c[nH+]c2cc3ccccc3cc2c1",
        "std_free_energy": -1.7186295986175537,
        "relative_population": 0.5406693377350846
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.7800002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.73999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]