[
  {
    "molid": "mol38269",
    "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)cc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)cc21",
        "std_free_energy": -8.35440731048584,
        "relative_population": 0.9726575259661117
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c([NH+]3CCN[C@H](C)C3)cc21",
        "std_free_energy": -4.076063632965088,
        "relative_population": 0.08874907726324395
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)cc21",
        "std_free_energy": -6.384976387023926,
        "relative_population": 0.893124318226424
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.98000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]