[
  {
    "molid": "mol25072",
    "smiles": "CC(=O)Nc1cc[n+](C)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)[N-]c1cc[n+](C)cc1",
        "std_free_energy": 4.28660249710083,
        "relative_population": 0.7137652943347328
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[CH2-][n+]1ccc(NC(C)=O)cc1",
        "std_free_energy": 5.200344562530518,
        "relative_population": 0.2862347056652672
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1cc[n+](C)cc1",
        "std_free_energy": -6.674537658691406,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]