[
  {
    "molid": "mol32003",
    "smiles": "Oc1nc2c(O)ccc(CCNCCCSCCCOCCc3ccccc3)c2s1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCCSCCCOCCc2ccccc2)c2sc(O)nc12",
        "std_free_energy": -4.51046085357666,
        "relative_population": 0.2780266734752185
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCCSCCCOCCc3ccccc3)c2s1",
        "std_free_energy": -5.44016695022583,
        "relative_population": 0.7044540837017341
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1nc2c(O)ccc(CC[NH2+]CCCSCCCOCCc3ccccc3)c2s1",
        "std_free_energy": -6.322955131530762,
        "relative_population": 0.9529835645548655
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]