[
  {
    "molid": "mol4558",
    "smiles": "Nc1ccc2ccnnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2ccnnc2c1",
        "std_free_energy": -6.423178672790527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc2ccn[nH+]c2c1",
        "std_free_energy": -2.009596824645996,
        "relative_population": 0.39898216663343383
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc2cc[nH+]nc2c1",
        "std_free_energy": -1.6521943807601929,
        "relative_population": 0.27908440887922986
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccc2ccnnc2c1",
        "std_free_energy": -1.7950248718261719,
        "relative_population": 0.32193342448733636
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.83,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]