[
  {
    "molid": "mol17276",
    "smiles": "O=S1NC(CCc2ccccc2)=NO1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[S@@]1NC(CCc2ccccc2)=NO1",
        "std_free_energy": -4.637790203094482,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[S@@]1[N-]C(CCc2ccccc2)=NO1",
        "std_free_energy": -7.505398750305176,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]