[
  {
    "molid": "mol11863",
    "smiles": "O=C(N=Nc1ccccc1)NNc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(N=Nc1ccccc1)NNc1ccccc1",
        "std_free_energy": -6.602023124694824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(N=Nc1ccccc1)N[NH2+]c1ccccc1",
        "std_free_energy": 1.7651665210723877,
        "relative_population": 0.8441161524572983
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(N=[NH+]c1ccccc1)NNc1ccccc1",
        "std_free_energy": 3.454345464706421,
        "relative_population": 0.1558838475427017
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(N=Nc1ccccc1)[N-]Nc1ccccc1",
        "std_free_energy": 6.437370300292969,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.46999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.54,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]