[
  {
    "molid": "mol38341",
    "smiles": "CC(C)(C)C1CN=C(Nc2cccnc2)N1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(C)[C@H]1CN=C(Nc2ccc[nH+]c2)N1",
        "std_free_energy": -7.054688930511475,
        "relative_population": 0.10312269001628709
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(C)[C@H]1C[NH+]=C(Nc2cccnc2)N1",
        "std_free_energy": -9.21768856048584,
        "relative_population": 0.896877309983713
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)(C)[C@H]1C[NH+]=C(Nc2ccc[nH+]c2)N1",
        "std_free_energy": -0.5827755928039551,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.02999997138977,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]