[
  {
    "molid": "mol18063",
    "smiles": "NCC1(Cc2n[nH]c(=O)o2)CCCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCC1(Cc2n[nH]c(=O)o2)CCCCC1",
        "std_free_energy": -2.5561678409576416,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CC1(Cc2n[nH]c(=O)o2)CCCCC1",
        "std_free_energy": -7.566192626953125,
        "relative_population": 0.9824384788850038
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]