[
  {
    "molid": "mol6483",
    "smiles": "CCCN(CCC)Cc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)Cc1cccnc1",
        "std_free_energy": -3.363309144973755,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)Cc1cccnc1",
        "std_free_energy": -8.56808090209961,
        "relative_population": 0.9956517177706988
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]