[
  {
    "molid": "mol52",
    "smiles": "C#CCN(C)[C@H](C)Cc1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CCN(C)[C@H](C)Cc1ccc(F)cc1",
        "std_free_energy": -4.3916401863098145,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CC[NH+](C)[C@H](C)Cc1ccc(F)cc1",
        "std_free_energy": -7.041810989379883,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]