[
  {
    "molid": "mol20386",
    "smiles": "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21",
        "std_free_energy": -4.718113899230957,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[C@H]([NH3+])C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21",
        "std_free_energy": -6.248953819274902,
        "relative_population": 0.8192442979121582
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH+]c(N)[nH]c21",
        "std_free_energy": -4.05564546585083,
        "relative_population": 0.09138432583638753
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc([NH3+])[nH]c21",
        "std_free_energy": -3.7055258750915527,
        "relative_population": 0.06438974512489944
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]