[
  {
    "molid": "mol29523",
    "smiles": "N[C@@H]1C[C@H](N)[C@@H](O)[C@@H](F)[C@H]1O",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](F)[C@H]1O",
        "std_free_energy": -8.317233085632324,
        "relative_population": 0.9821720302311493
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](F)[C@H]1O",
        "std_free_energy": -8.920072555541992,
        "relative_population": 0.9991485386597388
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]