[
  {
    "molid": "mol12644",
    "smiles": "NS(=O)(=O)c1ccsc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]S(=O)(=O)c1ccsc1C(=O)[O-]",
        "std_free_energy": -0.1535031944513321,
        "relative_population": 0.08685524129270729
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccsc1C(=O)O",
        "std_free_energy": -2.506154775619507,
        "relative_population": 0.9131447587072926
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1ccsc1C(=O)[O-]",
        "std_free_energy": -10.324366569519043,
        "relative_population": 0.9999263604846182
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.29999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]