[
  {
    "molid": "mol6878",
    "smiles": "CC1=NN(c2ccccc2)C(=O)C1(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+]N(c2ccccc2)C(=O)C1(C)C",
        "std_free_energy": 3.8124637603759766,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=[NH+]N(c2ccccc2)C(=[OH+])C1(C)C",
        "std_free_energy": 21.369613647460938,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.02,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]