[
  {
    "molid": "mol2601",
    "smiles": "C1CC[N@]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1",
        "std_free_energy": 1.3216315507888794,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CC[NH+]2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1",
        "std_free_energy": -10.110475540161133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 11.3000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      }
    ]
  }
]