[
  {
    "molid": "mol18970",
    "smiles": "Clc1ccc2c(c1Nc1ncnc3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2c(c1Nc1ncnc3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -5.483833312988281,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1[NH2+]c1ncnc3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -2.0477333068847656,
        "relative_population": 0.1305120297070386
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1Nc1[nH+]cnc3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -2.2127368450164795,
        "relative_population": 0.15392553435338913
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1Nc1ncnc3cc(OCCc4cc[nH+]cc4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -3.386526584625244,
        "relative_population": 0.49783001425463347
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1Nc1nc[nH+]c3cc(OCCc4ccncc4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -2.559534788131714,
        "relative_population": 0.21773242168493878
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]