[
  {
    "molid": "mol26019",
    "smiles": "CC(O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1ccnc1",
        "std_free_energy": -5.714174747467041,
        "relative_population": 0.9936578261745646
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@](O)(Oc1ccc([N+](=O)[O-])cc1)n1cc[nH+]c1",
        "std_free_energy": -2.766345977783203,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]