[
  {
    "molid": "mol3944",
    "smiles": "CC(O)CN(CCN1CCOCC1)CC(C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](O)CN(CCN1CCOCC1)C[C@@H](C)O",
        "std_free_energy": -5.689709186553955,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](O)CN(CC[NH+]1CCOCC1)C[C@@H](C)O",
        "std_free_energy": -7.195440769195557,
        "relative_population": 0.2061051371564158
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](O)C[NH+](CCN1CCOCC1)C[C@@H](C)O",
        "std_free_energy": -8.544005393981934,
        "relative_population": 0.7938948628435842
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]