[
  {
    "molid": "mol30940",
    "smiles": "CN(C)c1ccc(N=C2c3ccccc3C(=O)c3ccccc32)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)c1ccc(N=C2c3ccccc3C(=O)c3ccccc32)cc1",
        "std_free_energy": -1.8131873607635498,
        "relative_population": 0.5474331350969713
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)c1ccc([NH+]=C2c3ccccc3C(=O)c3ccccc32)cc1",
        "std_free_energy": -1.585436224937439,
        "relative_population": 0.43593327416433375
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)c1ccc([NH+]=C2c3ccccc3C(=O)c3ccccc32)cc1",
        "std_free_energy": 7.728497505187988,
        "relative_population": 0.9894671370615671
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]