[
  {
    "molid": "mol38533",
    "smiles": "NCC(=O)NCC(=O)NC(CS)C(=O)O",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]",
        "std_free_energy": -10.740582466125488,
        "relative_population": 0.9998786077767321
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)NCC(=O)N[C@@H](CS)C(=O)O",
        "std_free_energy": -1.4186502695083618,
        "relative_population": 0.9653173208149948
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.98000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]