[
  {
    "molid": "mol11087",
    "smiles": "NC(CS)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](C[S-])Cc1ccccc1",
        "std_free_energy": -3.7209699153900146,
        "relative_population": 0.46877311180105613
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N[C@H](CS)Cc1ccccc1",
        "std_free_energy": -3.8460402488708496,
        "relative_population": 0.5312268881989439
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](CS)Cc1ccccc1",
        "std_free_energy": -8.004565238952637,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](C[S-])Cc1ccccc1",
        "std_free_energy": 3.8115217685699463,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]