[
  {
    "molid": "mol7398",
    "smiles": "CN(C)c1cc(=S)n(C)cn1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1cc(=S)n(C)c[nH+]1",
        "std_free_energy": 1.4374895095825195,
        "relative_population": 0.5709346781354299
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cnc([NH+](C)C)cc1=S",
        "std_free_energy": 1.72315514087677,
        "relative_population": 0.42906532186457025
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c[nH+]c([NH+](C)C)cc1=S",
        "std_free_energy": 14.854085922241211,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]