[
  {
    "molid": "mol9710",
    "smiles": "S=C1NCc2nccnc2N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "S=C1NCc2nccnc2N1",
        "std_free_energy": -8.123404502868652,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "S=C1[N-]Cc2nccnc2N1",
        "std_free_energy": -1.2053261995315552,
        "relative_population": 0.07778917857751853
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "S=C1[N-]c2nccnc2CN1",
        "std_free_energy": -3.678097724914551,
        "relative_population": 0.9222108214224815
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]