[
  {
    "molid": "mol22625",
    "smiles": "Cc1ccc(N(CC(=O)O)CC(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(N(CC(=O)O)CC(=O)O)cc1",
        "std_free_energy": -2.542891263961792,
        "relative_population": 0.1808942784703686
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc([NH+](CC(=O)[O-])CC(=O)O)cc1",
        "std_free_energy": -4.053191661834717,
        "relative_population": 0.8191057215296313
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH+](CC(=O)O)CC(=O)O)cc1",
        "std_free_energy": 6.758297920227051,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc([NH+](CC(=O)[O-])CC(=O)[O-])cc1",
        "std_free_energy": -11.890918731689453,
        "relative_population": 0.8475853705392677
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1ccc(N(CC(=O)[O-])CC(=O)O)cc1",
        "std_free_energy": -10.175131797790527,
        "relative_population": 0.15241462946073223
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccc(N(CC(=O)[O-])CC(=O)[O-])cc1",
        "std_free_energy": -10.146239280700684,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.24,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]