[
  {
    "molid": "mol19906",
    "smiles": "COCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCc1c[nH]c(-c2ccc(OC[C@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)[nH+]1",
        "std_free_energy": -7.25274658203125,
        "relative_population": 0.19022875460761854
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCc1c[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)n1",
        "std_free_energy": -8.701271057128906,
        "relative_population": 0.8097712453923814
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COCc1c[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH+]1",
        "std_free_energy": -5.850118160247803,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.64,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]