[
  {
    "molid": "mol18873",
    "smiles": "O=S(=O)(Nc1ccncc1[S+]([O-])c1ccccc1)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(Nc1ccncc1[S@@+]([O-])c1ccccc1)C(F)(F)F",
        "std_free_energy": -3.5992743968963623,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=S(=O)(Nc1cc[nH+]cc1[S@@+]([O-])c1ccccc1)C(F)(F)F",
        "std_free_energy": 6.011848449707031,
        "relative_population": 0.1872888972242865
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=S(=O)([NH2+]c1ccncc1[S@@+]([O-])c1ccccc1)C(F)(F)F",
        "std_free_energy": 4.544125080108643,
        "relative_population": 0.8127111027757135
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([N-]c1ccncc1[S@@+]([O-])c1ccccc1)C(F)(F)F",
        "std_free_energy": -9.574203491210938,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.69,
        "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"
      }
    ]
  }
]