[
  {
    "molid": "mol31967",
    "smiles": "Oc1nc2c(O)ccc(CCNCCCSCCOCCc3cccc4ccccc34)c2s1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[O-]c1ccc(CC[NH2+]CCCSCCOCCc2cccc3ccccc23)c2sc(O)nc12",
        "std_free_energy": -4.181217193603516,
        "relative_population": 0.19130092451595196
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[O-]c1nc2c(O)ccc(CC[NH2+]CCCSCCOCCc3cccc4ccccc34)c2s1",
        "std_free_energy": -5.601730823516846,
        "relative_population": 0.7918415741407966
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1nc2c(O)ccc(CC[NH2+]CCCSCCOCCc3cccc4ccccc34)c2s1",
        "std_free_energy": -5.983153820037842,
        "relative_population": 0.9540298556017385
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]