[
  {
    "molid": "mol18980",
    "smiles": "N[C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@H]1C(=O)O",
        "std_free_energy": -8.80224609375,
        "relative_population": 0.9841460319185387
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](C(=O)O)[C@@H]1C[C@H]1C(=O)O",
        "std_free_energy": 1.4534478187561035,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@@H]1C[C@H]1C(=O)[O-]",
        "std_free_energy": -13.94234848022461,
        "relative_population": 0.998993267323148
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](C(=O)[O-])[C@@H]1C[C@H]1C(=O)[O-]",
        "std_free_energy": -8.25102424621582,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]