[
  {
    "molid": "mol23343",
    "smiles": "Cc1ccc(NC(C)C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc([NH2+][C@H](C)C(=O)[O-])cc1",
        "std_free_energy": -5.443230628967285,
        "relative_population": 0.889124710446067
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc(N[C@H](C)C(=O)O)cc1",
        "std_free_energy": -3.3613991737365723,
        "relative_population": 0.11087528955393305
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(N[C@H](C)C(=O)[O-])cc1",
        "std_free_energy": -7.822386741638184,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]