[
  {
    "molid": "mol13599",
    "smiles": "Cc1cc(S)nc(S)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(S)nc(S)n1",
        "std_free_energy": -5.258303642272949,
        "relative_population": 0.9818749079938185
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(S)nc([S-])n1",
        "std_free_energy": -4.132036209106445,
        "relative_population": 0.21239327259995167
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1cc([S-])nc(S)n1",
        "std_free_energy": -5.442595481872559,
        "relative_population": 0.7876067274000483
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1cc([S-])nc([S-])n1",
        "std_free_energy": 7.575835227966309,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.86999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.02,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]