[
  {
    "molid": "mol18975",
    "smiles": "N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(=O)O",
        "std_free_energy": -9.072113990783691,
        "relative_population": 0.9988079223665277
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O",
        "std_free_energy": 1.4949588775634766,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(=O)[O-]",
        "std_free_energy": -13.642160415649414,
        "relative_population": 0.9983257050501928
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](C(=O)[O-])[C@@H]1C[C@@H]1C(=O)[O-]",
        "std_free_energy": -7.924067497253418,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]