[
  {
    "molid": "mol19890",
    "smiles": "COCc1[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)nc1C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COCc1[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)nc1C",
        "std_free_energy": -8.610001564025879,
        "relative_population": 0.755172155760617
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCc1[nH]c(-c2ccc(OC[C@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)[nH+]c1C",
        "std_free_energy": -7.483611106872559,
        "relative_population": 0.24482784423938297
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COCc1[nH]c(-c2ccc(OC[C@H](O)C[NH2+]CCc3ccc(OC)c(OC)c3)cc2)[nH+]c1C",
        "std_free_energy": -6.511173248291016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.92,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]