[
  {
    "molid": "mol18316",
    "smiles": "Nc1c2ccccc2nc2c(C(=O)NCCN3CCOCC3)cccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2c(C(=O)NCCN3CCOCC3)cccc12",
        "std_free_energy": -9.667628288269043,
        "relative_population": 0.5355564019085611
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2c(C(=O)NCCN3CCOCC3)cccc12",
        "std_free_energy": -9.443023681640625,
        "relative_population": 0.42781959657974433
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1c2ccccc2nc2c(C(=O)NCC[NH+]3CCOCC3)cccc12",
        "std_free_energy": -8.743305206298828,
        "relative_population": 0.3072053617821945
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1c2ccccc2[nH+]c2c(C(=O)NCC[NH+]3CCOCC3)cccc12",
        "std_free_energy": -9.556522369384766,
        "relative_population": 0.692794638217771
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]