[
  {
    "molid": "mol2681",
    "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)C[NH+]3CC(=O)[O-])c2n1",
        "std_free_energy": -11.920351028442383,
        "relative_population": 0.6731927744747983
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2n1",
        "std_free_energy": -11.175864219665527,
        "relative_population": 0.3197517522091743
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H]([NH2+]C/C=C/c4cc(F)ccc4F)C[NH+]3CC(=O)[O-])c2n1",
        "std_free_energy": -11.158551216125488,
        "relative_population": 0.9960249273479193
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc2ncc(Cl)c(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3CC(=O)[O-])c2n1",
        "std_free_energy": -5.639644145965576,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Manchester"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]