[
  {
    "molid": "mol5871",
    "smiles": "NCCCNCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCNCCO",
        "std_free_energy": 0.4431421160697937,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCC[NH2+]CCO",
        "std_free_energy": -7.677325248718262,
        "relative_population": 0.3690516709816596
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCCNCCO",
        "std_free_energy": -8.21361255645752,
        "relative_population": 0.6309483290183403
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCC[NH2+]CCO",
        "std_free_energy": -12.268260955810547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.3000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.949,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]