[
  {
    "molid": "mol26727",
    "smiles": "Nc1cc2nc3cc(N)c(Cl)cc3cc2cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cc2nc3cc(N)c(Cl)cc3cc2cc1Cl",
        "std_free_energy": -5.457458019256592,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc2nc3cc([NH3+])c(Cl)cc3cc2cc1Cl",
        "std_free_energy": -8.673866271972656,
        "relative_population": 0.25433493856633516
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cc2[nH+]c3cc(N)c(Cl)cc3cc2cc1Cl",
        "std_free_energy": -9.749490737915039,
        "relative_population": 0.7456650614336648
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]