[
  {
    "molid": "mol33617",
    "smiles": "CC1=Nc2ccc(N)cc2[N]1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2ccc([NH3+])cc2[nH]1",
        "std_free_energy": -4.7840752601623535,
        "relative_population": 0.12334907190523643
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH]c2cc(N)ccc2[nH+]1",
        "std_free_energy": -6.745165824890137,
        "relative_population": 0.8766509280947635
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH]c2cc([NH3+])ccc2[nH+]1",
        "std_free_energy": 1.2601698637008667,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.42,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]