[
  {
    "molid": "mol3885",
    "smiles": "OC(CN1CCCC1)CN1CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC(CN1CCCC1)CN1CCCC1",
        "std_free_energy": -0.20663677155971527,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC(CN1CCCC1)C[NH+]1CCCC1",
        "std_free_energy": -8.174468994140625,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "OC(C[NH+]1CCCC1)C[NH+]1CCCC1",
        "std_free_energy": -10.719074249267578,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7299995,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.43,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.72999954223633,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]