[
  {
    "molid": "mol34046",
    "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -4.946244716644287,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)C[NH+](C)CCC(c2ccccc2)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -6.662885665893555,
        "relative_population": 0.9787109344342068
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.82999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]