[
  {
    "molid": "mol404",
    "smiles": "COc1ccc2nc(NC(=O)CN3CCC(C)CC3)sc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2nc(NC(=O)CN3CCC(C)CC3)sc2c1",
        "std_free_energy": -5.619965553283691,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2nc(NC(=O)C[NH+]3CCC(C)CC3)sc2c1",
        "std_free_energy": -7.4361724853515625,
        "relative_population": 0.9821908860887287
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc2nc([N-]C(=O)CN3CCC(C)CC3)sc2c1",
        "std_free_energy": 0.166019007563591,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]