[
  {
    "molid": "mol17154",
    "smiles": "O=c1c2ccccc2n(CCCCN2CCN(CCO)CC2)c2ccc(Cl)cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1c2ccccc2n(CCCCN2CC[NH+](CCO)CC2)c2ccc(Cl)cc12",
        "std_free_energy": -7.777066230773926,
        "relative_population": 0.31978214822716694
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1c2ccccc2n(CCCC[NH+]2CCN(CCO)CC2)c2ccc(Cl)cc12",
        "std_free_energy": -8.531839370727539,
        "relative_population": 0.680217851772833
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=c1c2ccccc2n(CCCC[NH+]2CC[NH+](CCO)CC2)c2ccc(Cl)cc12",
        "std_free_energy": -3.2460644245147705,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.26,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]