[
  {
    "molid": "mol18874",
    "smiles": "O=S(=O)(Nc1ccncc1Sc1ccccc1)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ccncc1Sc1ccccc1)C(F)(F)F",
        "std_free_energy": -3.841773271560669,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)([NH2+]c1ccncc1Sc1ccccc1)C(F)(F)F",
        "std_free_energy": 3.495440721511841,
        "relative_population": 0.5547699376600841
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1cc[nH+]cc1Sc1ccccc1)C(F)(F)F",
        "std_free_energy": 3.7154030799865723,
        "relative_population": 0.4452300623399159
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([N-]c1ccncc1Sc1ccccc1)C(F)(F)F",
        "std_free_energy": -9.714065551757812,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]