[
  {
    "molid": "mol30657",
    "smiles": "CCN(CC)CC(=O)c1ccc(O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)CC(=O)c1ccc([O-])cc1",
        "std_free_energy": -3.659982442855835,
        "relative_population": 0.45180241078326844
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)CC(=O)c1ccc(O)cc1",
        "std_free_energy": -3.8533732891082764,
        "relative_population": 0.5481975892167316
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CC(=O)c1ccc(O)cc1",
        "std_free_energy": -7.2126264572143555,
        "relative_population": 0.9995045187086805
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCN(CC)CC(=O)c1ccc([O-])cc1",
        "std_free_energy": 2.2914316654205322,
        "relative_population": 0.9825862783482977
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]