[
  {
    "molid": "mol29303",
    "smiles": "CCC(N)(N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(N)([NH3+])C(=O)[O-]",
        "std_free_energy": -11.48642635345459,
        "relative_population": 0.9999750801665458
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC([NH3+])([NH3+])C(=O)[O-]",
        "std_free_energy": -12.316630363464355,
        "relative_population": 0.9999401310765781
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCC([NH3+])([NH3+])C(=O)O",
        "std_free_energy": -0.3057546019554138,
        "relative_population": 0.9999999995202368
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC(N)(N)C(=O)[O-]",
        "std_free_energy": -5.4128522872924805,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]