[
  {
    "molid": "mol8356",
    "smiles": "Sc1ncnc2[nH]nnc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Sc1ncnc2[nH]nnc12",
        "std_free_energy": -3.4780664443969727,
        "relative_population": 0.9998194152614801
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ncnc2[nH]nnc12",
        "std_free_energy": -5.618055820465088,
        "relative_population": 0.12636465706843558
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Sc1ncnc2[n-]nnc12",
        "std_free_energy": -7.551547050476074,
        "relative_population": 0.8736353429315644
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[S-]c1ncnc2[n-]nnc12",
        "std_free_energy": -2.292213201522827,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.5999999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]