[
  {
    "molid": "mol508",
    "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -5.054638862609863,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)C1=C(C)NC(C)=C(C(=O)OCC[NH+](C)Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -6.648586273193359,
        "relative_population": 0.9722770498581415
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.26,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]