[
  {
    "molid": "mol17073",
    "smiles": "Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2",
        "std_free_energy": -4.929217338562012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]cc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2",
        "std_free_energy": -4.808986663818359,
        "relative_population": 0.8037837436646544
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=[NH+]C2",
        "std_free_energy": -3.398873805999756,
        "relative_population": 0.19621625633534567
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]