[
  {
    "molid": "mol2685",
    "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)COC(C)=O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NCc4ccc5c(n4)NC(=O)CO5)CN3C(=O)COC(C)=O)c2n1",
        "std_free_energy": -4.80780029296875,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CN3C(=O)COC(C)=O)c2n1",
        "std_free_energy": -7.336721897125244,
        "relative_population": 0.9365414668049867
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]