[
  {
    "molid": "mol4649",
    "smiles": "O=[N+]([O-])c1ccc2cncnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1ccc2cncnc2c1",
        "std_free_energy": -6.876292705535889,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc2cnc[nH+]c2c1",
        "std_free_energy": 1.819329857826233,
        "relative_population": 0.5459991176163299
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1ccc2c[nH+]cnc2c1",
        "std_free_energy": 2.003848075866699,
        "relative_population": 0.4540008823836701
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]