[
  {
    "molid": "mol25316",
    "smiles": "CCc1csc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1csc(N)n1",
        "std_free_energy": -5.320953369140625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1csc([NH3+])n1",
        "std_free_energy": -2.819183349609375,
        "relative_population": 0.5554335237005678
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1csc(N)[nH+]1",
        "std_free_energy": -2.596534013748169,
        "relative_population": 0.4445664762994323
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]