[
  {
    "molid": "mol6381",
    "smiles": "NCCCNCCc1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCNCCc1ccccn1",
        "std_free_energy": 1.0214850902557373,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCCNCCc1ccccn1",
        "std_free_energy": -8.03899097442627,
        "relative_population": 0.5802196358253192
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCC[NH2+]CCc1ccccn1",
        "std_free_energy": -7.679238319396973,
        "relative_population": 0.40490564282629443
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCC[NH2+]CCc1ccccn1",
        "std_free_energy": -11.759920120239258,
        "relative_population": 0.991079311512639
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "[NH3+]CCC[NH2+]CCc1cccc[nH+]1",
        "std_free_energy": -6.669692039489746,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.21,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.24,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]