[
  {
    "molid": "mol20791",
    "smiles": "COc1cc(C(=O)O)cc2sc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "COc1cc(C(=O)O)cc2sc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12",
        "std_free_energy": -3.708066701889038,
        "relative_population": 0.31042175174608194
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1cc(C(=O)[O-])cc2sc([NH+]3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12",
        "std_free_energy": -4.483833312988281,
        "relative_population": 0.6743157502905488
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc(C(=O)[O-])cc2sc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)nc12",
        "std_free_energy": -9.867671012878418,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]