[
  {
    "molid": "mol31939",
    "smiles": "Oc1nc2c(O)ccc(CCNCCCCCCOCCc3nccs3)c2s1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3nccs3)c2s1",
        "std_free_energy": -6.109460830688477,
        "relative_population": 0.7602043988689345
      },
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCCCCCOCCc2nccs2)c2sc(O)nc12",
        "std_free_energy": -4.788986682891846,
        "relative_population": 0.2029811657547934
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nc2c(O)ccc(CCNCCCCCCOCCc3[nH+]ccs3)c2s1",
        "std_free_energy": -4.006457328796387,
        "relative_population": 0.055753162885098864
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Oc1nc2c(O)ccc(CC[NH2+]CCCCCCOCCc3nccs3)c2s1",
        "std_free_energy": -6.8094587326049805,
        "relative_population": 0.9195970140779207
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]