[
  {
    "molid": "mol1343",
    "smiles": "CCCCNc1ncccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1ncccn1",
        "std_free_energy": -7.647197723388672,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1ncccn1",
        "std_free_energy": -1.9095664024353027,
        "relative_population": 0.5121433692585857
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCNc1nccc[nH+]1",
        "std_free_energy": -1.8609833717346191,
        "relative_population": 0.48785663074141433
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]