[
  {
    "molid": "mol26725",
    "smiles": "Nc1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc2cc3cc(S(N)(=O)=O)ccc3nc2c1",
        "std_free_energy": -6.538498878479004,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1ccc2nc3cc([NH3+])ccc3cc2c1",
        "std_free_energy": -6.964213848114014,
        "relative_population": 0.332849592134309
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc2cc3cc(S(N)(=O)=O)ccc3[nH+]c2c1",
        "std_free_energy": -7.601263999938965,
        "relative_population": 0.6293835602028328
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccc2nc3cc(N)ccc3cc2c1",
        "std_free_energy": 3.583263874053955,
        "relative_population": 0.9884319698402565
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]