[
  {
    "molid": "mol8271",
    "smiles": "CSc1ncc2[nH]c(SC)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncc2[nH]c(SC)nc2n1",
        "std_free_energy": -5.976293087005615,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ncc2[nH]c(SC)[nH+]c2n1",
        "std_free_energy": 5.384154319763184,
        "relative_population": 0.15621005181963404
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2[nH+]c(SC)ncc2[nH]1",
        "std_free_energy": 4.55483865737915,
        "relative_population": 0.3579943663976524
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc2nc(SC)[nH+]cc2[nH]1",
        "std_free_energy": 4.249567985534668,
        "relative_population": 0.48579558178271354
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1ncc2[n-]c(SC)nc2n1",
        "std_free_energy": -2.9681649208068848,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.78,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]