[
  {
    "molid": "mol7609",
    "smiles": "Nc1nc(S)nc(S)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(S)nc(S)n1",
        "std_free_energy": -4.119566917419434,
        "relative_population": 0.9993105594079886
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1nc([S-])nc(S)n1",
        "std_free_energy": -4.255873680114746,
        "relative_population": 0.9999166978918694
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1nc([S-])nc([S-])n1",
        "std_free_energy": 5.51271390914917,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]