[
  {
    "molid": "mol25514",
    "smiles": "Cc1nnnn1-c1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nn[nH+]n1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 16.46353530883789,
        "relative_population": 0.44537138573024737
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]nnn1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 17.91056251525879,
        "relative_population": 0.10478192675177109
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1n[nH+]nn1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 16.453536987304688,
        "relative_population": 0.44984668751798146
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]n[nH+]n1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 21.264774322509766,
        "relative_population": 0.3403438652858414
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1[nH+][nH+]nn1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 21.30329132080078,
        "relative_population": 0.3274840909745404
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1n[nH+][nH+]n1-c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 21.289077758789062,
        "relative_population": 0.3321720437396184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.82,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]