[
  {
    "molid": "mol31954",
    "smiles": "O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCCOCCc3ccccc3)c2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]c2c([O-])ccc(CC[NH2+]CCCS(=O)(=O)CCCOCCc3ccccc3)c2s1",
        "std_free_energy": -3.8604652881622314,
        "relative_population": 0.6925244688621792
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=c1[nH]c2c(O)ccc(CCNCCCS(=O)(=O)CCCOCCc3ccccc3)c2s1",
        "std_free_energy": -3.0485172271728516,
        "relative_population": 0.30747553113782083
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1[nH]c2c(O)ccc(CC[NH2+]CCCS(=O)(=O)CCCOCCc3ccccc3)c2s1",
        "std_free_energy": -7.4771552085876465,
        "relative_population": 0.9985274120831594
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]