[
  {
    "molid": "mol8212",
    "smiles": "CCCNc1ncc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNc1ncc2nccnc2n1",
        "std_free_energy": -7.55348014831543,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH2+]c1ncc2nccnc2n1",
        "std_free_energy": -2.8060173988342285,
        "relative_population": 0.33262996724552896
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCNc1nc2nccnc2c[nH+]1",
        "std_free_energy": -2.2261219024658203,
        "relative_population": 0.18625843899773514
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCNc1ncc2ncc[nH+]c2n1",
        "std_free_energy": -2.1720097064971924,
        "relative_population": 0.17644742741273445
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCNc1ncc2[nH+]ccnc2n1",
        "std_free_energy": -1.6610863208770752,
        "relative_population": 0.10585810705694089
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCCNc1ncc2nccnc2[nH+]1",
        "std_free_energy": -2.291316509246826,
        "relative_population": 0.1988060592870606
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]