[
  {
    "molid": "mol6362",
    "smiles": "NCCNCCc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCCc1ccccn1",
        "std_free_energy": -1.2923083305358887,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCNCCc1ccccn1",
        "std_free_energy": -8.070638656616211,
        "relative_population": 0.5132606908023889
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC[NH2+]CCc1ccccn1",
        "std_free_energy": -7.900035858154297,
        "relative_population": 0.43275904144660865
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCNCCc1cccc[nH+]1",
        "std_free_energy": -5.8184733390808105,
        "relative_population": 0.05398026775100242
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]CCc1ccccn1",
        "std_free_energy": -8.184981346130371,
        "relative_population": 0.7789086354914958
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCNCCc1cccc[nH+]1",
        "std_free_energy": -6.83660364151001,
        "relative_population": 0.2022523246917734
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CC[NH2+]CCc1cccc[nH+]1",
        "std_free_energy": -3.6087098121643066,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.59,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]