[
  {
    "molid": "mol7055",
    "smiles": "Nc1nc(N2CCCC2)cc(N2CCCC2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc(N2CCCC2)cc(N2CCCC2)n1",
        "std_free_energy": -5.647433280944824,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(N2CCCC2)cc(N2CCCC2)[nH+]1",
        "std_free_energy": -4.6079020500183105,
        "relative_population": 0.12785437397390073
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc(N2CCCC2)cc([NH+]2CCCC2)n1",
        "std_free_energy": -6.279311180114746,
        "relative_population": 0.680141621237504
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1nc(N2CCCC2)cc(N2CCCC2)n1",
        "std_free_energy": -5.0145263671875,
        "relative_population": 0.19200400478859542
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]