[
  {
    "molid": "mol10722",
    "smiles": "CCCCCC(N)CNC(=S)S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCC[C@H]([NH3+])CNC(=S)[S-]",
        "std_free_energy": -13.189865112304688,
        "relative_population": 0.9999958023817311
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCC[C@H]([NH3+])CNC(=S)S",
        "std_free_energy": -3.447896957397461,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]