[
  {
    "molid": "mol2769",
    "smiles": "C1=CN2CC(c3ccccc3)N=C2S1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=CN2C[C@H](c3ccccc3)N=C2S1",
        "std_free_energy": -3.0998454093933105,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=CN2C[C@H](c3ccccc3)[NH+]=C2S1",
        "std_free_energy": -5.789252758026123,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]