[
  {
    "molid": "mol30152",
    "smiles": "Clc1ccc2c(c1Nc1ncnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2c(c1Nc1ncnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -4.986654281616211,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1Nc1nc[nH+]c3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -3.7896690368652344,
        "relative_population": 0.2327575150167876
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1Nc1ncnc3cc(OCCOc4cc[nH+]cc4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -4.296993255615234,
        "relative_population": 0.38657326967835337
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1[NH2+]c1ncnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -3.784357786178589,
        "relative_population": 0.23152455867385446
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1Nc1[nH+]cnc3cc(OCCOc4ccncc4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -3.3445885181427,
        "relative_population": 0.14914465663100462
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]