[
  {
    "molid": "mol31825",
    "smiles": "OCCOCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OCCOCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -7.978881359100342,
        "relative_population": 0.6055035155685168
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OCCOCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -7.550057411193848,
        "relative_population": 0.39434904618067823
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "OCCOCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": 0.34026676416397095,
        "relative_population": 0.9521031830500862
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.975,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]