[
  {
    "molid": "mol21262",
    "smiles": "CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[nH]n2)CC3)N=C(c2ccccc2)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[nH]n2)CC3)N=C(c2ccccc2)c2ccccc21",
        "std_free_energy": -6.575582504272461,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1C(=O)[C@H](NC(=O)Nc2ccc3c(c2)N(c2nn[n-]n2)CC3)N=C(c2ccccc2)c2ccccc21",
        "std_free_energy": -6.099255561828613,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]