[
  {
    "molid": "mol32008",
    "smiles": "Cc1cc(C)cc(CCOCNS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)cc(CCOCNS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)c1",
        "std_free_energy": -4.442868232727051,
        "relative_population": 0.3000433454486207
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "Cc1cc(C)cc(CCOCNS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)c1",
        "std_free_energy": -5.250030994415283,
        "relative_population": 0.67255891308285
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)cc(CCOCNS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc(O)sc23)c1",
        "std_free_energy": -6.43033504486084,
        "relative_population": 0.9303145256812586
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)cc(CCOCNS(=O)(=O)CCCNCCc2ccc(O)c3[nH+]c(O)sc23)c1",
        "std_free_energy": -3.643500328063965,
        "relative_population": 0.05732220163877297
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]