[
  {
    "molid": "mol17162",
    "smiles": "O=c1c2ccccc2n(CCCN2CCN(CCO)CC2)c2ccc(Cl)cc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=c1c2ccccc2n(CCCN2CC[NH+](CCO)CC2)c2ccc(Cl)cc12",
        "std_free_energy": -8.007527351379395,
        "relative_population": 0.43930262244089086
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1c2ccccc2n(CCC[NH+]2CCN(CCO)CC2)c2ccc(Cl)cc12",
        "std_free_energy": -8.251520156860352,
        "relative_population": 0.5606973775591092
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=c1c2ccccc2n(CCC[NH+]2CC[NH+](CCO)CC2)c2ccc(Cl)cc12",
        "std_free_energy": -2.7398276329040527,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.26,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]