[
  {
    "molid": "mol7197",
    "smiles": "CCCCn1cccnc1=NC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCn1cccnc1=NC",
        "std_free_energy": -0.2631305456161499,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCn1ccc[nH+]c1=NC",
        "std_free_energy": -8.188380241394043,
        "relative_population": 0.23474414403318528
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCn1cccnc1=[NH+]C",
        "std_free_energy": -9.370094299316406,
        "relative_population": 0.7652558559668148
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]