[
  {
    "molid": "mol22681",
    "smiles": "C[N+]12CCC(CC1)CC2C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[N@+]12CC[C@H](CC1)C[C@@H]2C(=O)[O-]",
        "std_free_energy": -12.50924301147461,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[N@+]12CC[C@H](CC1)C[C@@H]2C(=O)O",
        "std_free_energy": -2.567924976348877,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]