[
  {
    "molid": "mol367",
    "smiles": "CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1",
        "std_free_energy": -4.028375148773193,
        "relative_population": 0.8476847253881188
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCCC[NH2+]c1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1",
        "std_free_energy": -1.957987904548645,
        "relative_population": 0.1069243458590031
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCNc1cc(C(=O)[O-])cc(S(N)(=O)=O)c1Oc1ccccc1",
        "std_free_energy": -9.245588302612305,
        "relative_population": 0.9999274290686273
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]