[
  {
    "molid": "mol6056",
    "smiles": "CN1CCCCC1CCN(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCCC[C@H]1CC[NH+](c1ccccc1)c1ccccc1",
        "std_free_energy": -6.471477508544922,
        "relative_population": 0.06168323246584185
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCCC[C@H]1CCN(c1ccccc1)c1ccccc1",
        "std_free_energy": -9.19355297088623,
        "relative_population": 0.9383167675341583
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCCC[C@H]1CC[NH+](c1ccccc1)c1ccccc1",
        "std_free_energy": -1.927602767944336,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]