[
  {
    "molid": "mol8303",
    "smiles": "CCCCCCNc1nc(C)c2c(ncn2C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCNc1nc(C)c2c(ncn2C)n1",
        "std_free_energy": -6.792978763580322,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCNc1nc(C)c2c(ncn2C)[nH+]1",
        "std_free_energy": -1.1945334672927856,
        "relative_population": 0.20638969360731163
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCC[NH2+]c1nc(C)c2c(ncn2C)n1",
        "std_free_energy": -1.5071682929992676,
        "relative_population": 0.2821393009560414
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCCCNc1nc(C)c2c(n1)[nH+]cn2C",
        "std_free_energy": -1.123024821281433,
        "relative_population": 0.1921463751754282
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCCCNc1nc2ncn(C)c2c(C)[nH+]1",
        "std_free_energy": -1.630975604057312,
        "relative_population": 0.3193246302612188
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]