[
  {
    "molid": "mol16759",
    "smiles": "N#Cc1c(CN2CCC(Br)CC2)no[n+]1[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#Cc1c(CN2CCC(Br)CC2)no[n+]1[O-]",
        "std_free_energy": -5.946577072143555,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N#Cc1c(CN2CCC(Br)CC2)[nH+]o[n+]1[O-]",
        "std_free_energy": -0.011277101933956146,
        "relative_population": 0.07356179541659619
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#Cc1c(C[NH+]2CCC(Br)CC2)no[n+]1[O-]",
        "std_free_energy": -2.5197668075561523,
        "relative_population": 0.9038067022400289
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]