[
  {
    "molid": "mol11415",
    "smiles": "CC(S)(CN)Cc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@](S)(CN)Cc1ccccc1",
        "std_free_energy": -3.619966983795166,
        "relative_population": 0.5190607282891972
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@]([S-])(C[NH3+])Cc1ccccc1",
        "std_free_energy": -3.543687105178833,
        "relative_population": 0.4809392717108028
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@](S)(C[NH3+])Cc1ccccc1",
        "std_free_energy": -8.571374893188477,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@]([S-])(CN)Cc1ccccc1",
        "std_free_energy": 5.058399200439453,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.86,
        "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"
      }
    ]
  }
]