[
  {
    "molid": "mol18979",
    "smiles": "N[C@H](CC1OC(=O)NC1=O)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](C[C@@H]1OC(=O)NC1=O)C(=O)[O-]",
        "std_free_energy": -9.378987312316895,
        "relative_population": 0.999829010205172
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](C[C@@H]1OC(=O)NC1=O)C(=O)O",
        "std_free_energy": 0.005813620984554291,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](C[C@@H]1OC(=O)NC1=O)C(=O)[O-]",
        "std_free_energy": -6.766854763031006,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](C[c-]1oc(=O)[nH]c1=O)C(=O)[O-]",
        "std_free_energy": -1.0715069770812988,
        "relative_population": 0.29035241592648964
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "N[C@H](C[C@@H]1OC(=O)[N-]C1=O)C(=O)[O-]",
        "std_free_energy": -1.9346647262573242,
        "relative_population": 0.6883195289269141
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]