[
  {
    "molid": "mol4960",
    "smiles": "CCCNc1ncnc2c1cnn2C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNc1ncnc2c1cnn2C",
        "std_free_energy": -7.578254699707031,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCNc1ncnc2c1c[nH+]n2C",
        "std_free_energy": -0.0962737500667572,
        "relative_population": 0.13511275241560008
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[NH2+]c1ncnc2c1cnn2C",
        "std_free_energy": -0.6551699638366699,
        "relative_population": 0.23627723654666985
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCNc1[nH+]cnc2c1cnn2C",
        "std_free_energy": -0.9989104270935059,
        "relative_population": 0.333201132769637
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCNc1nc[nH+]c2c1cnn2C",
        "std_free_energy": -0.8785245418548584,
        "relative_population": 0.29540887826809303
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]