[
  {
    "molid": "mol20734",
    "smiles": "CCN(CC)CCS/C(=N\\O)C(=O)c1ccc(Br)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCS/C(=N\\O)C(=O)c1ccc(Br)cc1",
        "std_free_energy": -3.9691262245178223,
        "relative_population": 0.4300747659845976
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+](CC)CCS/C(=N\\[O-])C(=O)c1ccc(Br)cc1",
        "std_free_energy": -4.250672340393066,
        "relative_population": 0.5699252340154024
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCS/C(=N\\O)C(=O)c1ccc(Br)cc1",
        "std_free_energy": -6.981581687927246,
        "relative_population": 0.9859227098522907
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)CCS/C(=N\\[O-])C(=O)c1ccc(Br)cc1",
        "std_free_energy": 0.9293675422668457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]