[
  {
    "molid": "mol26198",
    "smiles": "Cn1cncc2ncc(=O)nc1-2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cncc2ncc(=O)nc1-2",
        "std_free_energy": -6.4077253341674805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cncc2ncc(=O)[nH+]c1-2",
        "std_free_energy": 3.0399327278137207,
        "relative_population": 0.22504363649310916
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cncc2ncc(=[OH+])nc1-2",
        "std_free_energy": 4.37638521194458,
        "relative_population": 0.05913611609707952
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1cncc2[nH+]cc(=O)nc1-2",
        "std_free_energy": 3.743626117706299,
        "relative_population": 0.1113413751378716
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cn1c[nH+]cc2ncc(=O)nc1-2",
        "std_free_energy": 2.0518603324890137,
        "relative_population": 0.6044788722719397
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]