[
  {
    "molid": "mol15316",
    "smiles": "CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1N",
        "std_free_energy": -5.741659164428711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)nc1[NH3+]",
        "std_free_energy": -1.9634168148040771,
        "relative_population": 0.3376133880163078
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1c[nH+]c(C)nc1N",
        "std_free_energy": -2.0351669788360596,
        "relative_population": 0.36272739798730824
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=C(CCO)SSCCC(C)C)N(C=O)Cc1cnc(C)[nH+]c1N",
        "std_free_energy": -1.8441612720489502,
        "relative_population": 0.2996592139963839
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.5799999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]