[
  {
    "molid": "mol29984",
    "smiles": "O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)[NH+]2CCC[C@@H]12",
        "std_free_energy": -11.374139785766602,
        "relative_population": 0.9999175205382544
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)[NH+]2CCC[C@@H]12",
        "std_free_energy": -3.6721787452697754,
        "relative_population": 0.9975605839632211
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccc(F)cc2)[C@H](c2ccccc2)N2CCC[C@@H]12",
        "std_free_energy": -6.600011825561523,
        "relative_population": 0.9999826704885078
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]