[
  {
    "molid": "mol28312",
    "smiles": "O=S1(=O)Nc2ccccc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S1(=O)Nc2ccccc2N1",
        "std_free_energy": -2.2673068046569824,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S1(=O)[N-]c2ccccc2N1",
        "std_free_energy": -5.664885997772217,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=S1(=O)[N-]c2ccccc2[N-]1",
        "std_free_energy": 3.829400062561035,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.96,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]