[
  {
    "molid": "mol17867",
    "smiles": "CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1(C)[NH+]=C(N)N=C(N)N1c1ccc(Cl)cc1",
        "std_free_energy": -8.903605461120605,
        "relative_population": 0.5615832451386145
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1(C)N=C(N)[NH+]=C(N)N1c1ccc(Cl)cc1",
        "std_free_energy": -8.656015396118164,
        "relative_population": 0.4384167548613855
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1(C)[NH+]=C(N)[NH+]=C(N)N1c1ccc(Cl)cc1",
        "std_free_energy": -1.4460843801498413,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.82,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]