[
  {
    "molid": "mol3341",
    "smiles": "CCN(CC)C(COC(=O)c1ccc(N)cc1)CC(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)[C@H](COC(=O)c1ccc(N)cc1)CC(C)C",
        "std_free_energy": -4.4746599197387695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)[C@H](COC(=O)c1ccc(N)cc1)CC(C)C",
        "std_free_energy": -8.531227111816406,
        "relative_population": 0.9958575151936615
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)[C@H](COC(=O)c1ccc([NH3+])cc1)CC(C)C",
        "std_free_energy": 1.481435775756836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.57999992370606,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]