[
  {
    "molid": "mol4647",
    "smiles": "O=[N+]([O-])c1cccc2ncncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=[N+]([O-])c1cccc2ncncc12",
        "std_free_energy": -7.13096809387207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2[nH+]cncc12",
        "std_free_energy": 2.866074800491333,
        "relative_population": 0.5612251991356294
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=[N+]([O-])c1cccc2nc[nH+]cc12",
        "std_free_energy": 3.112210750579834,
        "relative_population": 0.4387748008643706
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.73000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]