[
  {
    "molid": "mol31987",
    "smiles": "Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc(CCOCCNS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc([O-])sc23)cc1",
        "std_free_energy": -5.610702037811279,
        "relative_population": 0.754134292167928
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccc(CCOCCNS(=O)(=O)CCC[NH2+]CCc2ccc([O-])c3nc(O)sc23)cc1",
        "std_free_energy": -4.319553375244141,
        "relative_population": 0.20735282188949475
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1ccc(CCOCCNS(=O)(=O)CCC[NH2+]CCc2ccc(O)c3nc(O)sc23)cc1",
        "std_free_energy": -6.638311386108398,
        "relative_population": 0.9435286523926019
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]