[
  {
    "molid": "mol579",
    "smiles": "CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC",
        "std_free_energy": -3.2851014137268066,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC",
        "std_free_energy": -9.273542404174805,
        "relative_population": 0.9692244080383621
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]