[
  {
    "molid": "mol2642",
    "smiles": "CCOC(=O)c1cc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)ccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cc(N2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)ccn1",
        "std_free_energy": -5.831852436065674,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1cc([NH+]2CC[C@@H](NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](F)C2)ccn1",
        "std_free_energy": -4.815988540649414,
        "relative_population": 0.9508453366056788
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]