[
  {
    "molid": "mol5257",
    "smiles": "NNC(=O)c1ccccc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNC(=O)c1ccccc1N",
        "std_free_energy": -7.4192962646484375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccccc1C(=O)N[NH3+]",
        "std_free_energy": -0.002504795789718628,
        "relative_population": 0.569356838542417
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NNC(=O)c1ccccc1[NH3+]",
        "std_free_energy": 0.2767227590084076,
        "relative_population": 0.43064316145758297
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]NC(=O)c1ccccc1[NH3+]",
        "std_free_energy": 10.745708465576172,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]c1ccccc1C(=O)NN",
        "std_free_energy": 9.071948051452637,
        "relative_population": 0.11971000748666431
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[N-]C(=O)c1ccccc1N",
        "std_free_energy": 7.07676887512207,
        "relative_population": 0.8802899925133357
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.85,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.85000002384186,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]