[
  {
    "molid": "mol10691",
    "smiles": "NC(CS)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H](C[S-])c1ccccc1",
        "std_free_energy": -3.605449676513672,
        "relative_population": 0.3796384395566665
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@@H](CS)c1ccccc1",
        "std_free_energy": -4.096532821655273,
        "relative_population": 0.6203615604433336
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CS)c1ccccc1",
        "std_free_energy": -7.6996917724609375,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@@H](C[S-])c1ccccc1",
        "std_free_energy": 3.3967714309692383,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]