[
  {
    "molid": "mol3378",
    "smiles": "Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(Nc2ccc(S(N)(=O)=O)cc2)c1",
        "std_free_energy": -8.036483764648438,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc([NH2+]c2ccc(S(N)(=O)=O)cc2)c1",
        "std_free_energy": 7.155418395996094,
        "relative_population": 0.08929234679539783
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(Nc2ccc(S([NH3+])(=O)=O)cc2)c1",
        "std_free_energy": 4.8331122398376465,
        "relative_population": 0.9107076532046021
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc(Nc2ccc(S([NH-])(=O)=O)cc2)c1",
        "std_free_energy": 1.4184367656707764,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.74,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]