[
  {
    "molid": "mol35257",
    "smiles": "NCCCN1CCSCCSCCSCC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCC[NH+]1CCSCCSCCSCC1",
        "std_free_energy": -7.195307731628418,
        "relative_population": 0.132213364854385
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCCN1CCSCCSCCSCC1",
        "std_free_energy": -9.076836585998535,
        "relative_population": 0.867786635145615
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCC[NH+]1CCSCCSCCSCC1",
        "std_free_energy": -9.164176940917969,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]