[
  {
    "molid": "mol5993",
    "smiles": "Nc1ccc(C23CCCCC2C3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc([C@]23CCCC[C@H]2C3)cc1",
        "std_free_energy": -4.921089172363281,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc([C@]23CCCC[C@H]2C3)cc1",
        "std_free_energy": -1.2364473342895508,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]