[
  {
    "molid": "mol10718",
    "smiles": "NCC(S)C1CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC[C@@H](S)C1CCCCC1",
        "std_free_energy": -3.2132954597473145,
        "relative_population": 0.28453513510617684
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]C[C@@H]([S-])C1CCCCC1",
        "std_free_energy": -4.135371208190918,
        "relative_population": 0.7154648648938232
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C[C@@H](S)C1CCCCC1",
        "std_free_energy": -8.544458389282227,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]