[
  {
    "molid": "mol31986",
    "smiles": "Oc1nc2c(O)ccc(CCNCCCSCCOCCCc3ccccc3)c2s1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCCSCCOCCCc3ccccc3)c2s1",
        "std_free_energy": -5.459424018859863,
        "relative_population": 0.7160083840403697
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCCSCCOCCCc2ccccc2)c2sc(O)nc12",
        "std_free_energy": -4.484440803527832,
        "relative_population": 0.270077420668928
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1nc2c(O)ccc(CC[NH2+]CCCSCCOCCCc3ccccc3)c2s1",
        "std_free_energy": -6.306249141693115,
        "relative_population": 0.9550313962852536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]