[
  {
    "molid": "mol5799",
    "smiles": "CCN(N)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(N)CC",
        "std_free_energy": -3.3474512100219727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN([NH3+])CC",
        "std_free_energy": -5.024791240692139,
        "relative_population": 0.40058183962124183
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](N)CC",
        "std_free_energy": -5.42783260345459,
        "relative_population": 0.5994181603787582
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.6300001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.635,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]