[
  {
    "molid": "mol3804",
    "smiles": "C[N+]1(Cc2cccnc2)CCCC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[N+]1(Cc2cccnc2)CCCC1",
        "std_free_energy": -7.8329973220825195,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[N+]1(Cc2ccc[nH+]c2)CCCC1",
        "std_free_energy": -0.279205322265625,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.07,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.13,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]