[
  {
    "molid": "mol19309",
    "smiles": "CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1",
        "std_free_energy": -6.953518390655518,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1cc(NCc2c(C)cccc2C)c2[nH]c(C)c(Br)c2[nH+]1",
        "std_free_energy": -3.0103108882904053,
        "relative_population": 0.9011807262983037
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNC(=O)c1cc([NH2+]Cc2c(C)cccc2C)c2[nH]c(C)c(Br)c2n1",
        "std_free_energy": -0.7998977303504944,
        "relative_population": 0.09881927370169627
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.39,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.6399998664856,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]