[
  {
    "molid": "mol4951",
    "smiles": "CCCCCCNc1ncnc2c1cnn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCCCNc1ncnc2c1cnn2C",
        "std_free_energy": -7.358612060546875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCCCNc1ncnc2c1c[nH+]n2C",
        "std_free_energy": 0.4065948724746704,
        "relative_population": 0.11156553445315097
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCCCNc1nc[nH+]c2c1cnn2C",
        "std_free_energy": -0.5452481508255005,
        "relative_population": 0.2890082384588912
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCCC[NH2+]c1ncnc2c1cnn2C",
        "std_free_energy": -0.43969929218292236,
        "relative_population": 0.2600584298192937
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCCCCNc1[nH+]cnc2c1cnn2C",
        "std_free_energy": -0.705877423286438,
        "relative_population": 0.3393677972686642
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]