[
  {
    "molid": "mol5475",
    "smiles": "N[C@H](C(=O)O)[C@H](O)C(F)(F)F",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H](O)C(F)(F)F",
        "std_free_energy": -11.21218204498291,
        "relative_population": 0.9998857960224425
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](C(=O)O)[C@H](O)C(F)(F)F",
        "std_free_energy": -0.2794814705848694,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](C(=O)[O-])[C@H](O)C(F)(F)F",
        "std_free_energy": -8.262251853942871,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](C(=O)[O-])[C@H]([O-])C(F)(F)F",
        "std_free_energy": 4.021472454071045,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.781,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 12.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]