[
  {
    "molid": "mol6994",
    "smiles": "C=CCN=c1ncccn1CCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCN=c1ncccn1CCC",
        "std_free_energy": -0.8663479685783386,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CC[NH+]=c1ncccn1CCC",
        "std_free_energy": -9.042593955993652,
        "relative_population": 0.7677412992268452
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCN=c1[nH+]cccn1CCC",
        "std_free_energy": -7.8469929695129395,
        "relative_population": 0.23225870077315489
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]