[
  {
    "molid": "mol18350",
    "smiles": "CC(=O)Nc1ccc2nc(OCCN(C)C)ccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1ccc2nc(OCCN(C)C)ccc2c1",
        "std_free_energy": -4.682767868041992,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2nc(OCC[NH+](C)C)ccc2c1",
        "std_free_energy": -9.026774406433105,
        "relative_population": 0.9608696227863959
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(=O)Nc1ccc2[nH+]c(OCC[NH+](C)C)ccc2c1",
        "std_free_energy": 0.25592559576034546,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]