[
  {
    "molid": "mol21340",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -6.044605731964111,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2[nH+]c2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -4.908659934997559,
        "relative_population": 0.4803277319986431
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc([NH2+]S(C)(=O)=O)ccc1Nc1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -2.67114520072937,
        "relative_population": 0.05126221400361632
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc([N+](=O)[O-])cc2nc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -4.883535385131836,
        "relative_population": 0.4684100539977407
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]