[
  {
    "molid": "mol24582",
    "smiles": "CCCCN1[C@H](C)CCC[C@@H]1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCN1[C@H](C)CCC[C@@H]1C",
        "std_free_energy": 0.3599250912666321,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH+]1[C@H](C)CCC[C@@H]1C",
        "std_free_energy": -9.753108024597168,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8199996948242,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]