[
  {
    "molid": "mol30246",
    "smiles": "OCC1CCN2CCCC12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@H]1CCN2CCC[C@H]12",
        "std_free_energy": 0.47372663021087646,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC[C@H]1CC[NH+]2CCC[C@H]12",
        "std_free_energy": -10.093777656555176,
        "relative_population": 0.9997512077365467
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.87,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]