[
  {
    "molid": "mol13473",
    "smiles": "O=[N+]([O-])c1n[nH]c(-n2cnc(Br)n2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1n[nH]c(-n2cnc(Br)n2)n1",
        "std_free_energy": -0.9365290999412537,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=[N+]([O-])c1n[n-]c(-n2cnc(Br)n2)n1",
        "std_free_energy": -12.243438720703125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.62999999523163,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]