[
  {
    "molid": "mol4710",
    "smiles": "Nc1nc(OCc2ccccc2)c2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(OCc2ccccc2)c2nccnc2n1",
        "std_free_energy": -8.535562515258789,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(OCc2ccccc2)c2nccnc2[nH+]1",
        "std_free_energy": 2.0872833728790283,
        "relative_population": 0.34403866368542796
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc(OCc2ccccc2)c2nccnc2n1",
        "std_free_energy": 3.2658345699310303,
        "relative_population": 0.10586903892547057
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(OCc2ccccc2)c2ncc[nH+]c2n1",
        "std_free_energy": 2.6431031227111816,
        "relative_population": 0.19734121684774306
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(OCc2ccccc2)c2[nH+]ccnc2n1",
        "std_free_energy": 3.480172872543335,
        "relative_population": 0.08544428668494666
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1nc2nccnc2c(OCc2ccccc2)[nH+]1",
        "std_free_energy": 2.3396403789520264,
        "relative_population": 0.2673067938564117
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]