[
  {
    "molid": "mol3975",
    "smiles": "Nc1nccnc1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1nccnc1C(=O)[O-]",
        "std_free_energy": -5.819494247436523,
        "relative_population": 0.2813314825252069
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1nccnc1C(=O)O",
        "std_free_energy": -6.665985107421875,
        "relative_population": 0.6559105921424753
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nccnc1C(=O)[O-]",
        "std_free_energy": -13.240533828735352,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]