[
  {
    "molid": "mol21082",
    "smiles": "C[C@]1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCCN21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCCN21",
        "std_free_energy": -2.3283743858337402,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@]1(c2cccc(-c3cncc(F)c3)c2)[NH+]=C(N)[C@H]2CCCCN21",
        "std_free_energy": -8.824015617370605,
        "relative_population": 0.790987485941593
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@]1(c2cccc(-c3cncc(F)c3)c2)N=C(N)[C@H]2CCCC[NH+]21",
        "std_free_energy": -7.380163192749023,
        "relative_population": 0.18668631014920956
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]