[
  {
    "molid": "mol8315",
    "smiles": "Cc1nc2nc(S)ncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2nc(S)ncc2[nH]1",
        "std_free_energy": -5.740808486938477,
        "relative_population": 0.9991323756187982
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2nc(S)ncc2[n-]1",
        "std_free_energy": -1.6745737791061401,
        "relative_population": 0.20307279542960813
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nc2nc([S-])ncc2[nH]1",
        "std_free_energy": -3.0417726039886475,
        "relative_population": 0.7969272045703919
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc2nc([S-])ncc2[n-]1",
        "std_free_energy": 6.930857181549072,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.23,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]