[
  {
    "molid": "mol18981",
    "smiles": "COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -8.33944320678711,
        "relative_population": 0.9655818686293806
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC[C@H]1[C@H](C(=O)O)[C@@H]1[C@H]([NH3+])C(=O)O",
        "std_free_energy": 2.1054039001464844,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COC[C@H]1[C@H](C(=O)[O-])[C@@H]1[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -13.688783645629883,
        "relative_population": 0.9988192899542776
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "COC[C@H]1[C@H](C(=O)[O-])[C@@H]1[C@H](N)C(=O)[O-]",
        "std_free_energy": -7.255128860473633,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "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": 9.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]