[
  {
    "molid": "mol31088",
    "smiles": "CN(C)C(O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN(C)C(O)O",
        "std_free_energy": -6.168155670166016,
        "relative_population": 0.9587354361157352
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)C(O)O",
        "std_free_energy": -7.011604309082031,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)C([O-])O",
        "std_free_energy": 6.518921852111816,
        "relative_population": 0.32378588683012405
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[NH+](C)C([O-])[O-]",
        "std_free_energy": 5.78249454498291,
        "relative_population": 0.676214113169876
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]