[
  {
    "molid": "mol31972",
    "smiles": "Oc1nc2c(O)ccc(CCNCCSCCCOCCCc3ccccc3)c2s1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCSCCCOCCCc2ccccc2)c2sc(O)nc12",
        "std_free_energy": -4.27984094619751,
        "relative_population": 0.2603538596436544
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCSCCCOCCCc3ccccc3)c2s1",
        "std_free_energy": -5.255548000335693,
        "relative_population": 0.6907298267063035
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1nc2c(O)ccc(CC[NH2+]CCSCCCOCCCc3ccccc3)c2s1",
        "std_free_energy": -5.994162559509277,
        "relative_population": 0.9633740830967075
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]