[
  {
    "molid": "mol3400",
    "smiles": "CN(C)c1ccc(/N=N/c2ccc(I)cc2)cc1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CN(C)c1ccc(/[NH+]=[NH+]/c2ccc(I)cc2)cc1",
        "std_free_energy": 8.465819358825684,
        "relative_population": 0.9855395968339526
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C[NH+](C)c1ccc(/[NH+]=[NH+]/c2ccc(I)cc2)cc1",
        "std_free_energy": 11.915349006652832,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -4.94,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]