[
  {
    "molid": "mol6365",
    "smiles": "NCCNCc1cccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCc1cccnc1",
        "std_free_energy": -1.883416771888733,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC[NH2+]Cc1cccnc1",
        "std_free_energy": -7.718393325805664,
        "relative_population": 0.34245403848470113
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CCNCc1cccnc1",
        "std_free_energy": -8.318256378173828,
        "relative_population": 0.6239064934250249
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]Cc1cccnc1",
        "std_free_energy": -8.334980010986328,
        "relative_population": 0.8898082674765304
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCNCc1ccc[nH+]c1",
        "std_free_energy": -6.1949968338012695,
        "relative_population": 0.1046920132289827
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CC[NH2+]Cc1ccc[nH+]c1",
        "std_free_energy": -2.4091074466705322,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.31,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]