[
  {
    "molid": "mol412",
    "smiles": "CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC",
        "std_free_energy": -3.5685274600982666,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC",
        "std_free_energy": -9.319066047668457,
        "relative_population": 0.8878096719759881
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)CC)c([NH3+])cc1OC",
        "std_free_energy": -7.250505447387695,
        "relative_population": 0.11219032802401184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]