[
  {
    "molid": "mol19948",
    "smiles": "Nc1nc(C2CCCC2)cc(C2CCNCC2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1nc(C2CCCC2)cc(C2CC[NH2+]CC2)n1",
        "std_free_energy": -9.543339729309082,
        "relative_population": 0.9235272350933714
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1nc(C2CC[NH2+]CC2)cc(C2CCCC2)[nH+]1",
        "std_free_energy": -4.0553507804870605,
        "relative_population": 0.33551294504532125
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+]c1nc(C2CCCC2)cc(C2CC[NH2+]CC2)n1",
        "std_free_energy": -4.541896820068359,
        "relative_population": 0.5457748781203717
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Nc1nc(C2CCCC2)cc(C2CC[NH2+]CC2)[nH+]1",
        "std_free_energy": -3.0054430961608887,
        "relative_population": 0.11741948394527564
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]