[
  {
    "molid": "mol24386",
    "smiles": "C=CCC(N)CC=C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCC(N)CC=C",
        "std_free_energy": -1.1508840322494507,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCC([NH3+])CC=C",
        "std_free_energy": -8.957215309143066,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]