[
  {
    "molid": "mol4317",
    "smiles": "CCCN(CCC)CCc1c[nH]c2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCN(CCC)CCc1c[nH]c2ccccc12",
        "std_free_energy": -4.131123065948486,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH+](CCC)CCc1c[nH]c2ccccc12",
        "std_free_energy": -9.113048553466797,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.6000004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]