[
  {
    "molid": "mol413",
    "smiles": "CCOC(=O)c1csc(NC(=O)CN2CCCCC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1csc(NC(=O)CN2CCCCC2)n1",
        "std_free_energy": -5.393395900726318,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1csc(NC(=O)C[NH+]2CCCCC2)n1",
        "std_free_energy": -6.408413410186768,
        "relative_population": 0.9941496886430756
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)c1csc([N-]C(=O)CN2CCCCC2)n1",
        "std_free_energy": -1.2245314121246338,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]