[
  {
    "molid": "mol14338",
    "smiles": "CC(O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O",
        "std_free_energy": -8.356472969055176,
        "relative_population": 0.9708094792986186
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O",
        "std_free_energy": 0.7885317802429199,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[C@H](O)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]",
        "std_free_energy": -14.341896057128906,
        "relative_population": 0.9998027613686236
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C[C@H](O)[C@@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]",
        "std_free_energy": -6.039246082305908,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.08,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]