[
  {
    "molid": "mol279",
    "smiles": "COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1",
        "std_free_energy": -4.972935199737549,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)[NH+]2CCC[C@@H]32)cc1",
        "std_free_energy": -6.796751022338867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]