[
  {
    "molid": "mol31406",
    "smiles": "N[C@@H](CC(=O)NO)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@@H](CC(=O)NO)C(=O)[O-]",
        "std_free_energy": -12.053662300109863,
        "relative_population": 0.9999766948146264
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@@H](CC(=O)NO)C(=O)O",
        "std_free_energy": -1.1568334102630615,
        "relative_population": 0.9895674893546841
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@@H](CC(=O)NO)C(=O)[O-]",
        "std_free_energy": -7.590786457061768,
        "relative_population": 0.770111221015713
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@@H](CC(=O)N[O-])C(=O)[O-]",
        "std_free_energy": -6.381063461303711,
        "relative_population": 0.22970869243541486
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "N[C@@H](CC(=O)[N-]O)C(=O)[O-]",
        "std_free_energy": 2.2995500564575195,
        "relative_population": 0.18573533718432483
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "N[C@@H](CC(=O)N[O-])C(=O)[O-]",
        "std_free_energy": 0.8219754099845886,
        "relative_population": 0.8139487379373836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.39,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]