[
  {
    "molid": "mol38129",
    "smiles": "C[S+](C)C12CCN(CC1)CC2",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[S+](C)C12CCN(CC1)CC2",
        "std_free_energy": -2.515221118927002,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[S+](C)C12CC[NH+](CC1)CC2",
        "std_free_energy": -7.902429580688477,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.61999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]