[
  {
    "molid": "mol9889",
    "smiles": "Cn1cc2[nH]c(S)nc2nc1=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1cc2[nH]c(S)nc2nc1=O",
        "std_free_energy": -5.102221488952637,
        "relative_population": 0.9999905883117054
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1cc2[nH]c([S-])nc2nc1=O",
        "std_free_energy": -4.0349955558776855,
        "relative_population": 0.38297548631158645
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cn1cc2[n-]c(S)nc2nc1=O",
        "std_free_energy": -4.511933326721191,
        "relative_population": 0.6170245136884135
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]