[
  {
    "molid": "mol26709",
    "smiles": "NOC(=O)c1ccc2nc3ccccc3c(N)c2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NOC(=O)c1ccc2nc3ccccc3c(N)c2c1",
        "std_free_energy": -3.9356465339660645,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1c2ccccc2nc2ccc(C(=O)O[NH3+])cc12",
        "std_free_energy": -6.754063129425049,
        "relative_population": 0.09474554057951305
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NOC(=O)c1ccc2[nH+]c3ccccc3c(N)c2c1",
        "std_free_energy": -8.502837181091309,
        "relative_population": 0.5445549357558426
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NOC(=O)c1ccc2nc3ccccc3c([NH3+])c2c1",
        "std_free_energy": -8.052911758422852,
        "relative_population": 0.3472494531144662
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]