[
  {
    "molid": "mol17948",
    "smiles": "CSc1nc2c(O)c3cc(F)ccc3nc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2c(O)c3cc(F)ccc3nc2s1",
        "std_free_energy": -6.727911949157715,
        "relative_population": 0.9999999088897846
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc2c(O)c3cc(F)ccc3[nH+]c2s1",
        "std_free_energy": 10.705483436584473,
        "relative_population": 0.37346714095364314
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1[nH+]c2c(O)c3cc(F)ccc3nc2s1",
        "std_free_energy": 10.190550804138184,
        "relative_population": 0.6250068796534338
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc2c([O-])c3cc(F)ccc3nc2s1",
        "std_free_energy": -2.934783935546875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]