[
  {
    "molid": "mol546",
    "smiles": "O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1",
        "std_free_energy": -5.7266435623168945,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]c1ccc(N2CCOCC2)c(F)c1)c1nnc(Nc2ccccc2F)o1",
        "std_free_energy": -1.6629403829574585,
        "relative_population": 0.0542091619298842
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(Nc1ccc(N2CCOCC2)c(F)c1)c1nnc([N-]c2ccccc2F)o1",
        "std_free_energy": -4.522111892700195,
        "relative_population": 0.9457908380701159
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.61,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 6.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      }
    ]
  }
]