[
  {
    "molid": "mol36602",
    "smiles": "COC(=O)N(CS)CCN(CS)C(=O)OC",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)N(CS)CCN(CS)C(=O)OC",
        "std_free_energy": -6.254361152648926,
        "relative_population": 0.9999931085810071
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)N(C[S-])CCN(CS)C(=O)OC",
        "std_free_energy": -2.6105408668518066,
        "relative_population": 0.9995925795356679
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]