[
  {
    "molid": "mol18982",
    "smiles": "N[C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)[O-]",
        "std_free_energy": -1.8259509801864624,
        "relative_population": 0.07008708515667264
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)O",
        "std_free_energy": -4.408609867095947,
        "relative_population": 0.9274115531109228
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](C(=O)O)[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)O",
        "std_free_energy": 4.256853103637695,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H]1[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]",
        "std_free_energy": -14.75774097442627,
        "relative_population": 0.9958458735137254
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "N[C@H](C(=O)[O-])[C@H]1[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]",
        "std_free_energy": -9.29031753540039,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H]1[C@H](C(=O)O)[C@@H]1C(=O)[O-]",
        "std_free_energy": -10.237638473510742,
        "relative_population": 0.9588115482292386
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]