[
  {
    "molid": "mol31940",
    "smiles": "Oc1nc2c(O)ccc(CCNCCCSCCOCCc3ccccn3)c2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCCSCCOCCc3ccccn3)c2s1",
        "std_free_energy": -5.888381481170654,
        "relative_population": 0.7502787569137778
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CCNCCCSCCOCCc3cccc[nH+]3)c2s1",
        "std_free_energy": -3.74629807472229,
        "relative_population": 0.08809021034075616
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCCSCCOCCc2ccccn2)c2sc(O)nc12",
        "std_free_energy": -4.170083045959473,
        "relative_population": 0.13457832588765417
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1nc2c(O)ccc(CC[NH2+]CCCSCCOCCc3ccccn3)c2s1",
        "std_free_energy": -7.064111709594727,
        "relative_population": 0.9411138360856836
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]