[
  {
    "molid": "mol7995",
    "smiles": "CN1CCn2c1ccnc2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1CCn2c1ccnc2=O",
        "std_free_energy": -5.050610065460205,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCn2c1cc[nH+]c2=O",
        "std_free_energy": -5.270839691162109,
        "relative_population": 0.4565474776684705
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCn2c1ccnc2=O",
        "std_free_energy": -5.445089340209961,
        "relative_population": 0.5434525223315294
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]