[
  {
    "molid": "mol3377",
    "smiles": "Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1Nc1ccc(S(N)(=O)=O)cc1",
        "std_free_energy": -7.992417335510254,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1[NH2+]c1ccc(S(N)(=O)=O)cc1",
        "std_free_energy": 7.120201110839844,
        "relative_population": 0.13384985191793808
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1Nc1ccc(S([NH3+])(=O)=O)cc1",
        "std_free_energy": 5.252861499786377,
        "relative_population": 0.8661501480820619
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccccc1Nc1ccc(S([NH-])(=O)=O)cc1",
        "std_free_energy": 1.4128632545471191,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]