[
  {
    "molid": "mol21427",
    "smiles": "COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)n2)cc1",
        "std_free_energy": -5.859622001647949,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2csc([NH3+])n2)cc1",
        "std_free_energy": -0.644942581653595,
        "relative_population": 0.5378812433037847
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([C@@H](Cc2cc([N+](=O)[O-])ccc2OC)c2csc(N)[nH+]2)cc1",
        "std_free_energy": -0.49312669038772583,
        "relative_population": 0.4621187566962153
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]