[
  {
    "molid": "mol19192",
    "smiles": "CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)N1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)CC1",
        "std_free_energy": -6.159339427947998,
        "relative_population": 0.11367741991593872
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1",
        "std_free_energy": -8.213055610656738,
        "relative_population": 0.8863225800840614
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)[NH+]1CCN(C(=O)c2ccc(C[NH+]3CCOCC3)cc2)CC1",
        "std_free_energy": -6.942698955535889,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]