[
  {
    "molid": "mol4668",
    "smiles": "Nc1nc2ccccc2nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2ccccc2nc1N",
        "std_free_energy": -7.014948844909668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc2ccccc2nc1[NH3+]",
        "std_free_energy": -2.3494250774383545,
        "relative_population": 0.49140520125926634
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc2ccccc2[nH+]c1N",
        "std_free_energy": -2.38380765914917,
        "relative_population": 0.5085947987407337
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]