[
  {
    "molid": "mol20327",
    "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C[C@@H](O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21",
        "std_free_energy": -7.7038493156433105,
        "relative_population": 0.8592362981923737
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C[C@@H](O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21",
        "std_free_energy": -5.332179546356201,
        "relative_population": 0.0801880258471952
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@@H](O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21",
        "std_free_energy": -5.5995683670043945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.754,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]