[
  {
    "molid": "mol29600",
    "smiles": "Nc1nonc1/C(=N/O)Nc1ccccc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1nonc1/C(=N/[O-])Nc1ccccc1",
        "std_free_energy": -2.067356586456299,
        "relative_population": 0.5527890499889343
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1nonc1/C(=N/O)[N-]c1ccccc1",
        "std_free_energy": -1.8111504316329956,
        "relative_population": 0.4278489912596611
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]c1nonc1/C(=N/O)[N-]c1ccccc1",
        "std_free_energy": 6.683839321136475,
        "relative_population": 0.5083043038111714
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Nc1nonc1/C(=N/[O-])[N-]c1ccccc1",
        "std_free_energy": 6.917935848236084,
        "relative_population": 0.4022137904870606
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[NH-]c1nonc1/C(=N/[O-])Nc1ccccc1",
        "std_free_energy": 8.420883178710938,
        "relative_population": 0.089481905701768
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]