[
  {
    "molid": "mol2167",
    "smiles": "C#CC(C)(C)NC(C)(C)C=C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C#CC(C)(C)NC(C)(C)C=C",
        "std_free_energy": -3.0916924476623535,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C#CC(C)(C)[NH2+]C(C)(C)C=C",
        "std_free_energy": -7.958138465881348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.19999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]