[
  {
    "molid": "mol34644",
    "smiles": "C1COCCNCCSCCN1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1COCC[NH2+]CCSCCN1",
        "std_free_energy": -8.210136413574219,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1COCC[NH2+]CCSCC[NH2+]1",
        "std_free_energy": -3.0549588203430176,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.80000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]