[
  {
    "molid": "mol31973",
    "smiles": "COc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1",
        "std_free_energy": -3.6070942878723145,
        "relative_population": 0.27926675433516546
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1",
        "std_free_energy": -4.01727819442749,
        "relative_population": 0.42088150797422696
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1ccc(CCOCCCS(=O)(=O)CC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1",
        "std_free_energy": -3.6780946254730225,
        "relative_population": 0.29981564568138147
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc([O-])sc23)cc1",
        "std_free_energy": -1.4896737337112427,
        "relative_population": 0.8857232018080329
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc([O-])c3nc(O)sc23)cc1",
        "std_free_energy": 0.563581109046936,
        "relative_population": 0.11365296578408053
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]