[
  {
    "molid": "mol7951",
    "smiles": "Nc1nc2c(o1)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1nc2c(o1)CCCC2",
        "std_free_energy": -5.281858444213867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]c2c(o1)CCCC2",
        "std_free_energy": -3.03855562210083,
        "relative_population": 0.5038904358593838
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1nc2c(o1)CCCC2",
        "std_free_energy": -3.022993564605713,
        "relative_population": 0.4961095641406163
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]