[
  {
    "molid": "mol3871",
    "smiles": "NCCN1CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCN1CCCC1",
        "std_free_energy": -0.9474964141845703,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC[NH+]1CCCC1",
        "std_free_energy": -7.84869909286499,
        "relative_population": 0.5550276820259654
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCN1CCCC1",
        "std_free_energy": -7.627693176269531,
        "relative_population": 0.44497231797403475
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[NH+]1CCCC1",
        "std_free_energy": -8.820873260498047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.73999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.55999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]