[
  {
    "molid": "mol4972",
    "smiles": "Nc1cccc2nc3ccccc3cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2nc3ccccc3cc12",
        "std_free_energy": -5.6446990966796875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc2[nH+]c3ccccc3cc12",
        "std_free_energy": -3.778670310974121,
        "relative_population": 0.607279540062736
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2nc3ccccc3cc12",
        "std_free_energy": -3.3427791595458984,
        "relative_population": 0.39272045993726407
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cccc2[nH+]c3ccccc3cc12",
        "std_free_energy": 9.477688789367676,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.03999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]