[
  {
    "molid": "mol12956",
    "smiles": "NNCCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNCCc1ccccc1",
        "std_free_energy": -3.7352733612060547,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[NH2+]CCc1ccccc1",
        "std_free_energy": -5.1419219970703125,
        "relative_population": 0.6138832570944006
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]NCCc1ccccc1",
        "std_free_energy": -4.678256988525391,
        "relative_population": 0.38611674290559944
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.66,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]