[
  {
    "molid": "mol19",
    "smiles": "CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1",
        "std_free_energy": -3.208343982696533,
        "relative_population": 0.9941341604495498
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCN(CCC)S(=O)(=O)c1ccc(C(=O)[O-])cc1",
        "std_free_energy": -10.442251205444336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 3.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.135,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]