[
  {
    "molid": "mol15676",
    "smiles": "C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N",
        "std_free_energy": -5.803247451782227,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)[nH+]c1N",
        "std_free_energy": -2.24572491645813,
        "relative_population": 0.4016557083484246
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCSSC(CCO)=C(C)N(C=O)Cc1c[nH+]c(C)nc1N",
        "std_free_energy": -2.087294816970825,
        "relative_population": 0.3428061665315852
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C=CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1[NH3+]",
        "std_free_energy": -1.7935012578964233,
        "relative_population": 0.25553812511999013
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.6500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]