[
  {
    "molid": "mol18353",
    "smiles": "CC(=O)Nc1ccc2nc(SCCN(C)C)ccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc2nc(SCCN(C)C)ccc2c1",
        "std_free_energy": -5.167972564697266,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2nc(SCC[NH+](C)C)ccc2c1",
        "std_free_energy": -8.38619613647461,
        "relative_population": 0.9628205995166823
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(=O)Nc1ccc2[nH+]c(SCC[NH+](C)C)ccc2c1",
        "std_free_energy": -0.008989959955215454,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)[N-]c1ccc2nc(SCCN(C)C)ccc2c1",
        "std_free_energy": 9.564559936523438,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.33,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]