[
  {
    "molid": "mol21099",
    "smiles": "CN1C=CNC1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C=CN[C@H]1N",
        "std_free_energy": -3.8502039909362793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C=CN[C@H]1N",
        "std_free_energy": -6.7616190910339355,
        "relative_population": 0.15948046929837445
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1C=CN[C@H]1[NH3+]",
        "std_free_energy": -8.310595512390137,
        "relative_population": 0.7506187651164553
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1C=C[NH2+][C@H]1N",
        "std_free_energy": -6.188404083251953,
        "relative_population": 0.08990076558517024
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.54,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]