[
  {
    "molid": "mol21603",
    "smiles": "COc1cc(Nc2c3ccccc3nc3cccc([N+](=O)[O-])c23)ccc1NS(C)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(Nc2c3ccccc3nc3cccc([N+](=O)[O-])c23)ccc1NS(C)(=O)=O",
        "std_free_energy": -5.684239387512207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([NH2+]c2c3ccccc3nc3cccc([N+](=O)[O-])c23)ccc1NS(C)(=O)=O",
        "std_free_energy": -6.024019241333008,
        "relative_population": 0.5508563562415913
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3nc3cccc([N+](=O)[O-])c23)ccc1[NH2+]S(C)(=O)=O",
        "std_free_energy": -3.7757999897003174,
        "relative_population": 0.05816331485570148
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3[nH+]c3cccc([N+](=O)[O-])c23)ccc1NS(C)(=O)=O",
        "std_free_energy": -5.681202411651611,
        "relative_population": 0.3909803289027073
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]