[
  {
    "molid": "mol6382",
    "smiles": "NCCCNCc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCNCc1ccccn1",
        "std_free_energy": 0.16518783569335938,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCC[NH2+]Cc1ccccn1",
        "std_free_energy": -7.374387741088867,
        "relative_population": 0.2242927919741935
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CCCNCc1ccccn1",
        "std_free_energy": -8.571749687194824,
        "relative_population": 0.7427163817605916
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCC[NH2+]Cc1ccccn1",
        "std_free_energy": -12.113513946533203,
        "relative_population": 0.996082778078863
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CCC[NH2+]Cc1cccc[nH+]1",
        "std_free_energy": -4.29026460647583,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.1,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]