[
  {
    "molid": "mol28126",
    "smiles": "CN(C)C(=Nc1ccc(Br)cn1)N(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)C(=Nc1ccc(Br)cn1)N(C)C",
        "std_free_energy": -2.3392722606658936,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)C(=[NH+]c1ccc(Br)cn1)N(C)C",
        "std_free_energy": -8.601266860961914,
        "relative_population": 0.8552533152174647
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)C(=Nc1ccc(Br)c[nH+]1)N(C)C",
        "std_free_energy": -6.824854373931885,
        "relative_population": 0.1447466847825352
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]