[
  {
    "molid": "mol8809",
    "smiles": "Cc1ccc(N(C)N)c(Br)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(N(C)N)c(Br)c1",
        "std_free_energy": -6.058398723602295,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(N(C)[NH3+])c(Br)c1",
        "std_free_energy": 0.2647174298763275,
        "relative_population": 0.4380775886824128
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc([NH+](C)N)c(Br)c1",
        "std_free_energy": 0.01574968546628952,
        "relative_population": 0.5619224113175871
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.94999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]