[
  {
    "molid": "mol26245",
    "smiles": "NC(=O)Nc1nccnc1/C=N/O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "NC(=O)Nc1nccnc1/C=N/O",
        "std_free_energy": -8.749357223510742,
        "relative_population": 0.9999872254528038
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=O)Nc1nccnc1/C=N/[O-]",
        "std_free_energy": -2.6605937480926514,
        "relative_population": 0.9072007043819819
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NC(=O)[N-]c1nccnc1/C=N/O",
        "std_free_energy": -0.3754245340824127,
        "relative_population": 0.09231387870731564
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]