[
  {
    "molid": "mol3905",
    "smiles": "NC(=O)CCCc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)CCCc1c[nH]cn1",
        "std_free_energy": -4.9627275466918945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)CCCc1c[nH]c[nH+]1",
        "std_free_energy": -7.274507522583008,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]