[
  {
    "molid": "mol31993",
    "smiles": "CSc1cccc(CCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CSc1cccc(CCOCCS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)c1",
        "std_free_energy": -3.966566801071167,
        "relative_population": 0.20672182992342963
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CSc1cccc(CCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)c1",
        "std_free_energy": -5.273730278015137,
        "relative_population": 0.7639768973837447
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1cccc(CCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc(O)sc23)c1",
        "std_free_energy": -5.799805164337158,
        "relative_population": 0.9617729643930131
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]