[
  {
    "molid": "mol8816",
    "smiles": "CN(N)c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(N)c1ccc(Br)cc1",
        "std_free_energy": -5.490482807159424,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](N)c1ccc(Br)cc1",
        "std_free_energy": -0.7963123321533203,
        "relative_population": 0.40603831687928077
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN([NH3+])c1ccc(Br)cc1",
        "std_free_energy": -1.1766796112060547,
        "relative_population": 0.5939616831207192
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]