[
  {
    "molid": "mol3401",
    "smiles": "COc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(/N=[NH+]/c2ccc(N(C)C)cc2)cc1",
        "std_free_energy": 2.801558494567871,
        "relative_population": 0.11117357980032963
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(/N=N/c2ccc([NH+](C)C)cc2)cc1",
        "std_free_energy": 0.7227492928504944,
        "relative_population": 0.8888264201996703
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(/[NH+]=[NH+]/c2ccc(N(C)C)cc2)cc1",
        "std_free_energy": 7.526913166046143,
        "relative_population": 0.9880346683399509
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -2.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]