[
  {
    "molid": "mol18321",
    "smiles": "N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1",
        "std_free_energy": -1.3065423965454102,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)c1ccc2cc(-c3ccc(C(N)=[NH2+])cc3)[nH]c2c1",
        "std_free_energy": -11.411444664001465,
        "relative_population": 0.5492444630697852
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)c1ccc(-c2cc3ccc(C(N)=[NH2+])cc3[nH]2)cc1",
        "std_free_energy": -11.213826179504395,
        "relative_population": 0.4507555369302148
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]