[
  {
    "molid": "mol234",
    "smiles": "CC1(C)CC(=O)CC(C)(C)N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1(C)CC(=O)CC(C)(C)N1",
        "std_free_energy": -4.830665588378906,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)CC(=O)CC(C)(C)[NH2+]1",
        "std_free_energy": -6.604572296142578,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]