[
  {
    "molid": "mol22915",
    "smiles": "CN(C)c1cc(C(=O)O)ccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)c1cc(C(=O)O)ccc1C(=O)[O-]",
        "std_free_energy": -4.542362689971924,
        "relative_population": 0.5646760118149211
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)c1cc(C(=O)O)ccc1C(=O)O",
        "std_free_energy": -3.30564284324646,
        "relative_population": 0.1639452104740331
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+](C)c1cc(C(=O)[O-])ccc1C(=O)O",
        "std_free_energy": -3.8096261024475098,
        "relative_population": 0.27137877771104574
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[NH+](C)c1cc(C(=O)[O-])ccc1C(=O)[O-]",
        "std_free_energy": -12.688888549804688,
        "relative_population": 0.918793584848559
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN(C)c1cc(C(=O)[O-])ccc1C(=O)O",
        "std_free_energy": -9.868273735046387,
        "relative_population": 0.05473189745514709
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]