[
  {
    "molid": "mol25323",
    "smiles": "Cn1nnc([N+](=O)[O-])n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1n[nH+]c([N+](=O)[O-])n1",
        "std_free_energy": 14.115396499633789,
        "relative_population": 0.3324882454756571
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1nnc([N+](=O)[O-])[nH+]1",
        "std_free_energy": 13.711759567260742,
        "relative_population": 0.49782143073021484
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1nc([N+](=O)[O-])n[nH+]1",
        "std_free_energy": 14.788025856018066,
        "relative_population": 0.16969032379412813
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1n[nH+]c([N+](=O)[O-])[nH+]1",
        "std_free_energy": 19.717315673828125,
        "relative_population": 0.11134039418473
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cn1[nH+]nc([N+](=O)[O-])[nH+]1",
        "std_free_energy": 18.138187408447266,
        "relative_population": 0.54008168060506
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cn1nc([N+](=O)[O-])[nH+][nH+]1",
        "std_free_energy": 18.576045989990234,
        "relative_population": 0.34857792521021
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -9.06,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]