[
  {
    "molid": "mol17093",
    "smiles": "CC(C)C1=NC(c2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)C1=N[C@@](c2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N",
        "std_free_energy": -7.39258337020874,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)C1=N[C@@](c2ccccc2)(c2cccc(-c3cnc[nH+]c3)c2)N=C1N",
        "std_free_energy": 0.05713608115911484,
        "relative_population": 0.21964619766695406
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)C1=[NH+][C@@](c2ccccc2)(c2cccc(-c3cncnc3)c2)N=C1N",
        "std_free_energy": -0.9367821216583252,
        "relative_population": 0.5934400881116411
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)C1=N[C@@](c2ccccc2)(c2cccc(-c3cncnc3)c2)[NH+]=C1N",
        "std_free_energy": 0.2185070514678955,
        "relative_population": 0.18691371422140501
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]