[
  {
    "molid": "mol5352",
    "smiles": "N[C@H](C(=O)O)C(O)CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)O",
        "std_free_energy": -8.76914119720459,
        "relative_population": 0.9993292173115109
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+][C@H](C(=O)O)[C@H](O)CC(=O)O",
        "std_free_energy": 1.6432279348373413,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]",
        "std_free_energy": -13.960198402404785,
        "relative_population": 0.9975288282625284
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "N[C@H](C(=O)[O-])[C@H](O)CC(=O)[O-]",
        "std_free_energy": -9.134990692138672,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.18,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.66,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]