[
  {
    "molid": "mol23031",
    "smiles": "CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)O",
        "std_free_energy": -1.5472002029418945,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N(C)c1cc(C(=O)O)ccc1C(=O)[O-]",
        "std_free_energy": -8.910837173461914,
        "relative_population": 0.49180533360397705
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)N(C)c1cc(C(=O)[O-])ccc1C(=O)O",
        "std_free_energy": -8.943618774414062,
        "relative_population": 0.508194666396023
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)N(C)c1cc(C(=O)[O-])ccc1C(=O)[O-]",
        "std_free_energy": -12.206912994384766,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.31,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]