[
  {
    "molid": "mol16157",
    "smiles": "COCC1CC(C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)CN(Cc2nc(N3CCOCC3)oc2C)C1",
        "std_free_energy": -5.548276901245117,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC[C@H]1C[C@H](C(=O)NC[C@H]2CCCO2)C[NH+](Cc2nc(N3CCOCC3)oc2C)C1",
        "std_free_energy": -7.543327331542969,
        "relative_population": 0.9738719507313208
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]