[
  {
    "molid": "mol8810",
    "smiles": "Cc1ccc(N(C)N)cc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(N(C)N)cc1Br",
        "std_free_energy": -5.627725124359131,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc([NH+](C)N)cc1Br",
        "std_free_energy": -0.9190717935562134,
        "relative_population": 0.47885145662989526
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(N(C)[NH3+])cc1Br",
        "std_free_energy": -1.0037164688110352,
        "relative_population": 0.5211485433701046
      }
    ],
    "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"
      }
    ]
  }
]