[
  {
    "molid": "mol19690",
    "smiles": "NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21",
        "std_free_energy": -5.719768524169922,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=N[C@@](c2cc[nH+]cc2)(c2cccc(-c3cncnc3)c2)c2ccccc21",
        "std_free_energy": -4.447922706604004,
        "relative_population": 0.0911370331943264
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=[NH+][C@@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2ccccc21",
        "std_free_energy": -6.706211090087891,
        "relative_population": 0.8718807121951242
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]