[
  {
    "molid": "mol6241",
    "smiles": "CN1CCOC(CCN(Cc2ccccc2)Cc2ccccc2)C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CCO[C@@H](CC[NH+](Cc2ccccc2)Cc2ccccc2)C1",
        "std_free_energy": -8.523106575012207,
        "relative_population": 0.8682215108148547
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1CCO[C@@H](CCN(Cc2ccccc2)Cc2ccccc2)C1",
        "std_free_energy": -6.637782096862793,
        "relative_population": 0.13177848918514526
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCO[C@@H](CC[NH+](Cc2ccccc2)Cc2ccccc2)C1",
        "std_free_energy": -6.585707664489746,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.83,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]