[
  {
    "molid": "mol3637",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1",
        "std_free_energy": -6.142702102661133,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2ccc(Br)nc2)cc1",
        "std_free_energy": 5.10227108001709,
        "relative_population": 0.3913259885390566
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Br)[nH+]c2)cc1",
        "std_free_energy": 5.901213645935059,
        "relative_population": 0.17602013237423897
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2ccc(Br)nc2)cc1",
        "std_free_energy": 5.001873970031738,
        "relative_population": 0.43265387908670444
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)nc2)cc1",
        "std_free_energy": -4.673182010650635,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.1199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]