[
  {
    "molid": "mol26829",
    "smiles": "CC/N=C1/C=C(OC)CCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC/N=C1/C=C(OC)CCC1",
        "std_free_energy": -1.5049076080322266,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC/[NH+]=C1/C=C(OC)CCC1",
        "std_free_energy": -8.707347869873047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]