[
  {
    "molid": "mol17096",
    "smiles": "CC(C)C1=NC(C)(c2cccc(-c3cccnc3)c2)N=C1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C1=N[C@](C)(c2cccc(-c3ccc[nH+]c3)c2)N=C1N",
        "std_free_energy": -2.374162435531616,
        "relative_population": 0.39443723958594396
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)C1=[NH+][C@](C)(c2cccc(-c3cccnc3)c2)N=C1N",
        "std_free_energy": -2.198035717010498,
        "relative_population": 0.3307402488438421
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)C1=N[C@](C)(c2cccc(-c3cccnc3)c2)[NH+]=C1N",
        "std_free_energy": -2.0128278732299805,
        "relative_population": 0.2748225115702139
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)C1=[NH+][C@](C)(c2cccc(-c3cccnc3)c2)[NH+]=C1N",
        "std_free_energy": 5.000426292419434,
        "relative_population": 0.9170024415506317
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]