[
  {
    "molid": "mol12357",
    "smiles": "Cc1nnc(S)n1N",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1nnc(S)n1N",
        "std_free_energy": -6.164248943328857,
        "relative_population": 0.999422592153708
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nnc([S-])n1N",
        "std_free_energy": -2.8311476707458496,
        "relative_population": 0.9519504269529355
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.97,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.9699998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.96999979019165,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]