[
  {
    "molid": "mol21289",
    "smiles": "COc1c(Cl)ccc2c1C(C)NC(NCC(F)F)=N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(Cl)ccc2c1[C@H](C)NC(NCC(F)F)=N2",
        "std_free_energy": -3.5181899070739746,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(Cl)ccc2c1[C@H](C)NC(NCC(F)F)=[NH+]2",
        "std_free_energy": -7.465323448181152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]