[
  {
    "molid": "mol31947",
    "smiles": "Oc1nc2c(O)ccc(CCNCCSCCCOCCc3ccccc3)c2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCSCCCOCCc3ccccc3)c2s1",
        "std_free_energy": -5.5657453536987305,
        "relative_population": 0.7493592452544617
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCSCCCOCCc2ccccc2)c2sc(O)nc12",
        "std_free_energy": -4.255486488342285,
        "relative_population": 0.20213982003697184
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1nc2c(O)ccc(CC[NH2+]CCSCCCOCCc3ccccc3)c2s1",
        "std_free_energy": -5.601686477661133,
        "relative_population": 0.9477640448695118
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]