[
  {
    "molid": "mol18273",
    "smiles": "CNC(=O)COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12",
        "std_free_energy": -5.42851448059082,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)COc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12",
        "std_free_energy": -8.198051452636719,
        "relative_population": 0.511053809552726
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=O)COc1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccccc3nc12",
        "std_free_energy": -8.117264747619629,
        "relative_population": 0.47139113379993736
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]