[
  {
    "molid": "mol25280",
    "smiles": "Cc1csc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1csc(N)n1",
        "std_free_energy": -5.409574508666992,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1csc([NH3+])n1",
        "std_free_energy": -2.7864553928375244,
        "relative_population": 0.5457196479974719
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1csc(N)[nH+]1",
        "std_free_energy": -2.60306453704834,
        "relative_population": 0.4542803520025281
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]