[
  {
    "molid": "mol29591",
    "smiles": "Nc1ccc(/N=N/c2ccccc2)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(/N=N/c2ccccc2)c(N)n1",
        "std_free_energy": -6.6883225440979,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(/N=[NH+]/c2ccccc2)c(N)n1",
        "std_free_energy": -1.2900599241256714,
        "relative_population": 0.07222687978810634
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(/N=N/c2ccccc2)c(N)[nH+]1",
        "std_free_energy": -3.168469190597534,
        "relative_population": 0.4725868498832946
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])ccc1/N=N/c1ccccc1",
        "std_free_energy": -2.311253309249878,
        "relative_population": 0.20053838162392754
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ccc(/N=N/c2ccccc2)c([NH3+])n1",
        "std_free_energy": -2.5501294136047363,
        "relative_population": 0.25464788870467153
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]