[
  {
    "molid": "mol5954",
    "smiles": "NCCNCC1CCCC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCNCC1CCCC1",
        "std_free_energy": 0.42349204421043396,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC[NH2+]CC1CCCC1",
        "std_free_energy": -8.194602012634277,
        "relative_population": 0.7508745435981047
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCNCC1CCCC1",
        "std_free_energy": -7.091320037841797,
        "relative_population": 0.2491254564018954
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[NH2+]CC1CCCC1",
        "std_free_energy": -10.253181457519531,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]