[
  {
    "molid": "mol32617",
    "smiles": "S=C(N=Nc1ccccc1)NNc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "S=C(N=Nc1ccccc1)NNc1ccccc1",
        "std_free_energy": -6.045769214630127,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "S=C(N=[NH+]c1ccccc1)NNc1ccccc1",
        "std_free_energy": 1.1060329675674438,
        "relative_population": 0.10070832659361692
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "S=C(N=Nc1ccccc1)N[NH2+]c1ccccc1",
        "std_free_energy": -1.082636833190918,
        "relative_population": 0.898654176029718
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6399999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.46000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]