[
  {
    "molid": "mol25850",
    "smiles": "Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)n1",
        "std_free_energy": -6.433654308319092,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc([NH3+])cc(SCC(=O)c2ccc(Br)cc2)n1",
        "std_free_energy": -0.4805496037006378,
        "relative_population": 0.1826919326645444
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(SCC(=O)c2ccc(Br)cc2)[nH+]c(N)n1",
        "std_free_energy": -1.0638928413391113,
        "relative_population": 0.32738751939727556
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cc(SCC(=O)c2ccc(Br)cc2)nc(N)[nH+]1",
        "std_free_energy": -0.41153571009635925,
        "relative_population": 0.17050888599142475
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1cc(SCC(=O)c2ccc(Br)cc2)nc([NH3+])n1",
        "std_free_energy": -0.997620701789856,
        "relative_population": 0.30639416817404413
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.98,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]