[
  {
    "molid": "mol16419",
    "smiles": "CC1([N+](C)(C)C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1([N+](C)(C)C)CN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C1",
        "std_free_energy": -7.626064777374268,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1([N+](C)(C)C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1",
        "std_free_energy": -5.401512622833252,
        "relative_population": 0.998632479374413
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]