[
  {
    "molid": "mol29622",
    "smiles": "Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1",
        "std_free_energy": -7.300208568572998,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)[nH+]1",
        "std_free_energy": 0.6756996512413025,
        "relative_population": 0.5471413475330854
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1",
        "std_free_energy": 1.0049365758895874,
        "relative_population": 0.39365317273687644
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]