[
  {
    "molid": "mol11088",
    "smiles": "NCC(S)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]C[C@@H]([S-])Cc1ccccc1",
        "std_free_energy": -3.6447343826293945,
        "relative_population": 0.49425716621456267
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC[C@@H](S)Cc1ccccc1",
        "std_free_energy": -3.6677067279815674,
        "relative_population": 0.5057428337854373
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]C[C@@H](S)Cc1ccccc1",
        "std_free_energy": -8.230292320251465,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC[C@@H]([S-])Cc1ccccc1",
        "std_free_energy": 4.616298198699951,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]