[
  {
    "molid": "mol29847",
    "smiles": "CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C/C=C(/c1ccc(Br)cc1)c1ccc[nH+]c1",
        "std_free_energy": -5.605101585388184,
        "relative_population": 0.07008263975964701
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)C/C=C(/c1ccc(Br)cc1)c1cccnc1",
        "std_free_energy": -8.190522193908691,
        "relative_population": 0.929917360240353
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)C/C=C(/c1ccc(Br)cc1)c1ccc[nH+]c1",
        "std_free_energy": -1.8120790719985962,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.84,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]