[
  {
    "molid": "mol6363",
    "smiles": "NCCNCCc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCCc1cccnc1",
        "std_free_energy": -1.5441633462905884,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC[NH2+]CCc1cccnc1",
        "std_free_energy": -7.886016368865967,
        "relative_population": 0.4702615791973854
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CCNCCc1cccnc1",
        "std_free_energy": -7.927722930908203,
        "relative_population": 0.49028931390813124
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCNCCc1ccc[nH+]c1",
        "std_free_energy": -6.234953880310059,
        "relative_population": 0.16321919554220898
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]CCc1cccnc1",
        "std_free_energy": -7.8150224685668945,
        "relative_population": 0.792476334609521
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CC[NH2+]CCc1ccc[nH+]c1",
        "std_free_energy": -3.4939393997192383,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.76,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.61,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]