[
  {
    "molid": "mol21604",
    "smiles": "COc1cc(Nc2c3ccccc3nc3ccc([N+](=O)[O-])cc23)ccc1NS(C)(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(Nc2c3ccccc3nc3ccc([N+](=O)[O-])cc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -5.608616352081299,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([NH2+]c2c3ccccc3nc3ccc([N+](=O)[O-])cc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -6.922039985656738,
        "relative_population": 0.44803273686536005
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3[nH+]c3ccc([N+](=O)[O-])cc23)ccc1NS(C)(=O)=O",
        "std_free_energy": -7.017551898956299,
        "relative_population": 0.4929354421118836
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(Nc2c3ccccc3nc3ccc([N+](=O)[O-])cc23)ccc1[NH2+]S(C)(=O)=O",
        "std_free_energy": -4.89525032043457,
        "relative_population": 0.05903182102275634
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]