[
  {
    "molid": "mol38428",
    "smiles": "NCCNC(=O)CS",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]CCNC(=O)C[S-]",
        "std_free_energy": -4.392657279968262,
        "relative_population": 0.724934987401063
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NCCNC(=O)CS",
        "std_free_energy": -3.4147396087646484,
        "relative_population": 0.27264328899585516
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NCCNC(=O)C[S-]",
        "std_free_energy": 1.7171677350997925,
        "relative_population": 0.9960369643065251
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]