[
  {
    "molid": "mol34071",
    "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)c(F)c21",
        "std_free_energy": -4.832921504974365,
        "relative_population": 0.06057455848345356
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH+](C)CC3)c(F)c21",
        "std_free_energy": -7.563215732574463,
        "relative_population": 0.9290561752661616
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH+](C)CC3)c(F)c21",
        "std_free_energy": -5.231857776641846,
        "relative_population": 0.9480646670597567
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]