[
  {
    "molid": "mol20290",
    "smiles": "CCCNCc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNCc1cccnc1",
        "std_free_energy": -1.1975313425064087,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[NH2+]Cc1cccnc1",
        "std_free_energy": -8.903971672058105,
        "relative_population": 0.9827065753669224
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]