[
  {
    "molid": "mol19946",
    "smiles": "Nc1cc(C2CCNCC2)cc(NC2CCCC2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(C2CCNCC2)cc(NC2CCCC2)[nH+]1",
        "std_free_energy": -6.352382659912109,
        "relative_population": 0.055381164752585484
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cc(C2CC[NH2+]CC2)cc(NC2CCCC2)n1",
        "std_free_energy": -9.096010208129883,
        "relative_population": 0.860804225109082
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Nc1cc(C2CC[NH2+]CC2)cc([NH2+]C2CCCC2)n1",
        "std_free_energy": -6.5955424308776855,
        "relative_population": 0.08343809749000985
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+]c1cc(C2CC[NH2+]CC2)cc(NC2CCCC2)n1",
        "std_free_energy": -6.280188083648682,
        "relative_population": 0.06087062208015557
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Nc1cc(C2CC[NH2+]CC2)cc(NC2CCCC2)[nH+]1",
        "std_free_energy": -8.922676086425781,
        "relative_population": 0.855117310720488
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]