[
  {
    "molid": "mol7554",
    "smiles": "CCC1=NC(CC)CS1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1=N[C@H](CC)CS1",
        "std_free_energy": -5.254229545593262,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC1=[NH+][C@H](CC)CS1",
        "std_free_energy": -1.9454171657562256,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.357,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]