[
  {
    "molid": "mol26363",
    "smiles": "Nc1ncc2cn[nH]c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc2cn[nH]c2n1",
        "std_free_energy": -7.787642478942871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncc2cn[nH]c2[nH+]1",
        "std_free_energy": -2.105252504348755,
        "relative_population": 0.24876384260530385
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ncc2c[nH+][nH]c2n1",
        "std_free_energy": -1.5597124099731445,
        "relative_population": 0.14416578596607119
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1ncc2cn[nH]c2n1",
        "std_free_energy": -2.416835308074951,
        "relative_population": 0.3397081364948801
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc2[nH]ncc2c[nH+]1",
        "std_free_energy": -2.1773529052734375,
        "relative_population": 0.26736223493374495
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]