[
  {
    "molid": "mol3638",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1",
        "std_free_energy": -6.851999282836914,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2ccc(Br)c[nH+]2)cc1",
        "std_free_energy": 6.335463523864746,
        "relative_population": 0.0693676229020035
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2ccc(Br)cn2)cc1",
        "std_free_energy": 4.777307033538818,
        "relative_population": 0.32950012067878276
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2ccc(Br)cn2)cc1",
        "std_free_energy": 4.1760687828063965,
        "relative_population": 0.6011322564192138
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cn2)cc1",
        "std_free_energy": -3.8729710578918457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]