[
  {
    "molid": "mol21078",
    "smiles": "CC1(c2cccc(-c3cccnc3)c2)N=C(N)c2ccccc2O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(c2cccc(-c3cccnc3)c2)N=C(N)c2ccccc2O1",
        "std_free_energy": -4.7698588371276855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@]1(c2cccc(-c3ccc[nH+]c3)c2)N=C(N)c2ccccc2O1",
        "std_free_energy": -3.9437804222106934,
        "relative_population": 0.31892797838259856
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@]1(c2cccc(-c3cccnc3)c2)[NH+]=C(N)c2ccccc2O1",
        "std_free_energy": -4.702483177185059,
        "relative_population": 0.6810720216174013
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]