[
  {
    "molid": "mol17419",
    "smiles": "Oc1nc2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCCOCCOCCc3ccccc3)c2s1",
        "std_free_energy": -5.443951606750488,
        "relative_population": 0.7038877213874762
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCCOCCOCCc2ccccc2)c2sc(O)nc12",
        "std_free_energy": -4.530642509460449,
        "relative_population": 0.282395835721911
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nc2c(O)ccc(CC[NH2+]CCCOCCOCCc3ccccc3)c2s1",
        "std_free_energy": -6.587758541107178,
        "relative_population": 0.9699208268981275
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1nc2c(O)ccc(CCNCCCOCCOCCc3ccccc3)c2s1",
        "std_free_energy": 0.7588167190551758,
        "relative_population": 0.8956821920302201
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1ccc(CCNCCCOCCOCCc2ccccc2)c2sc(O)nc12",
        "std_free_energy": 3.0193395614624023,
        "relative_population": 0.09341601629920655
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]