[
  {
    "molid": "mol16291",
    "smiles": "CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1",
        "std_free_energy": -4.83608341217041,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=C[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1",
        "std_free_energy": -8.427681922912598,
        "relative_population": 0.9637051373455117
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]