[
  {
    "molid": "mol3203",
    "smiles": "C#CCN(CC#C)CC#C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CCN(CC#C)CC#C",
        "std_free_energy": -8.14564323425293,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CC[NH+](CC#C)CC#C",
        "std_free_energy": -0.20300398766994476,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]