[
  {
    "molid": "mol329",
    "smiles": "O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12",
        "std_free_energy": -11.253976821899414,
        "relative_population": 0.9998577690760412
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)[NH+]2CCC[C@@H]12",
        "std_free_energy": -3.3207101821899414,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1[C@H](C(=O)NCc2ccccc2)[C@H](c2ccc(Br)cc2)N2CCC[C@@H]12",
        "std_free_energy": -7.017579078674316,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]