[
  {
    "molid": "mol13302",
    "smiles": "O=S(=O)(O)CC(O)CN1CCOCC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])C[C@@H](O)C[NH+]1CCOCC1",
        "std_free_energy": -9.191941261291504,
        "relative_population": 0.989763410627231
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])C[C@@H](O)CN1CCOCC1",
        "std_free_energy": -8.460698127746582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.9099998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]