[
  {
    "molid": "mol26095",
    "smiles": "NS(=O)(=O)c1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccnc2ccccc12",
        "std_free_energy": -6.735250949859619,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc[nH+]c2ccccc12",
        "std_free_energy": 1.24881112575531,
        "relative_population": 0.5423039274315472
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]S(=O)(=O)c1ccnc2ccccc12",
        "std_free_energy": 1.418432354927063,
        "relative_population": 0.4576960725684528
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1ccnc2ccccc12",
        "std_free_energy": -0.9511915445327759,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]