[
  {
    "molid": "mol6976",
    "smiles": "CSc1ccc(N2CCCCC2)nn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ccc(N2CCCCC2)nn1",
        "std_free_energy": -6.743739128112793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1ccc([NH+]2CCCCC2)nn1",
        "std_free_energy": 0.7581737637519836,
        "relative_population": 0.38140862570643946
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1ccc(N2CCCCC2)[nH+]n1",
        "std_free_energy": 0.7887321710586548,
        "relative_population": 0.3699296681578004
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1ccc(N2CCCCC2)n[nH+]1",
        "std_free_energy": 1.1859517097473145,
        "relative_population": 0.24866170613576005
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]