[
  {
    "molid": "mol12636",
    "smiles": "C#CC(C)(C)Nc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CC(C)(C)Nc1ccccc1",
        "std_free_energy": -5.308554649353027,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CC(C)(C)[NH2+]c1ccccc1",
        "std_free_energy": -0.7225091457366943,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.2600002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]