[
  {
    "molid": "mol35758",
    "smiles": "O=C1CN/N=C(/c2ccccc2)c2ccccc2N1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C1CN/[NH+]=C(/c2ccccc2)c2ccccc2N1",
        "std_free_energy": -1.3945575952529907,
        "relative_population": 0.48232739147098586
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1C[NH2+]/N=C(/c2ccccc2)c2ccccc2N1",
        "std_free_energy": -1.4462146759033203,
        "relative_population": 0.5078977762839436
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C1C[NH2+]/[NH+]=C(/c2ccccc2)c2ccccc2N1",
        "std_free_energy": 3.521834373474121,
        "relative_population": 0.9999999102729125
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.59999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]