[
  {
    "molid": "mol33997",
    "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)c(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)c(F)c21",
        "std_free_energy": -8.1951265335083,
        "relative_population": 0.9729746718620216
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+]CC3)c(F)c21",
        "std_free_energy": -5.919132232666016,
        "relative_population": 0.92377801871439
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCNCC3)c(F)c21",
        "std_free_energy": -3.1557846069335938,
        "relative_population": 0.05827214416600058
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.55000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]