[
  {
    "molid": "mol13275",
    "smiles": "CC(=O)c1ccc(O)c(CN(C)C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1ccc([O-])c(C[NH+](C)C)c1",
        "std_free_energy": -5.329034805297852,
        "relative_population": 0.8290234458738311
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)c1ccc(O)c(CN(C)C)c1",
        "std_free_energy": -3.7503128051757812,
        "relative_population": 0.17097655412616883
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)c1ccc(O)c(C[NH+](C)C)c1",
        "std_free_energy": -6.4381818771362305,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)c1ccc([O-])c(CN(C)C)c1",
        "std_free_energy": 2.279933452606201,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]