[
  {
    "molid": "mol12381",
    "smiles": "Cn1ccnc1CS",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc[nH+]c1C[S-]",
        "std_free_energy": -3.751852035522461,
        "relative_population": 0.24260949827271422
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1ccnc1CS",
        "std_free_energy": -4.890277862548828,
        "relative_population": 0.7573905017272857
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc[nH+]c1CS",
        "std_free_energy": -5.0934295654296875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1ccnc1C[S-]",
        "std_free_energy": 0.25258541107177734,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8800001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.30999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]