[
  {
    "molid": "mol11136",
    "smiles": "CCCCn1c(=S)[nH]c2c[nH]c(=O)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCn1c(=S)[nH]c2c[nH]c(=O)nc21",
        "std_free_energy": -6.235015392303467,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCn1c(=S)[nH]c2c[n-]c(=O)nc21",
        "std_free_energy": -2.913790464401245,
        "relative_population": 0.5578029615982208
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCCCn1c(=S)[n-]c2c[nH]c(=O)nc21",
        "std_free_energy": -2.6815402507781982,
        "relative_population": 0.44219703840177904
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]