[
  {
    "molid": "mol21261",
    "smiles": "CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21",
        "std_free_energy": -6.9769392013549805,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[n-]n3)c2)N=C(c2ccccc2)c2ccccc21",
        "std_free_energy": -5.809905529022217,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]