[
  {
    "molid": "mol33298",
    "smiles": "CC1CCC2C(N1)C(O)C([N+](=O)[O-])CC2S(=O)(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H]1CC[C@@H]2[C@@H]([NH2+]1)[C@H](O)[C@@H]([N+](=O)[O-])C[C@@H]2S(=O)(=O)[O-]",
        "std_free_energy": -10.383849143981934,
        "relative_population": 0.9999636428250251
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]1CC[C@@H]2[C@@H]([NH2+]1)[C@H](O)[C@@H]([N+](=O)[O-])C[C@@H]2S(=O)(=O)O",
        "std_free_energy": -2.405358076095581,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]