[
  {
    "molid": "mol29555",
    "smiles": "CCC1(CC)C(=O)NCC(C)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1(CC)C(=O)NC[C@@H](C)C1=O",
        "std_free_energy": -6.636529445648193,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC1(CC)C(=O)NC[C-](C)C1=O",
        "std_free_energy": 5.862547397613525,
        "relative_population": 0.421597052612578
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCC1(CC)C(=O)[N-]C[C@@H](C)C1=O",
        "std_free_energy": 5.546326637268066,
        "relative_population": 0.5784029473874219
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]