[
  {
    "molid": "mol12456",
    "smiles": "CCNN(CC)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNN(CC)CC",
        "std_free_energy": -3.9703502655029297,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN[NH+](CC)CC",
        "std_free_energy": -5.229609489440918,
        "relative_population": 0.5438558090118406
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH2+]N(CC)CC",
        "std_free_energy": -5.053734302520752,
        "relative_population": 0.4561441909881594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0799999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]