[
  {
    "molid": "mol12883",
    "smiles": "CCCCN(CCS)CCCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCC[NH+](CC[S-])CCCC",
        "std_free_energy": -5.316155910491943,
        "relative_population": 0.9296809859275418
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCCN(CCS)CCCC",
        "std_free_energy": -2.734356641769409,
        "relative_population": 0.07031901407245823
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH+](CCS)CCCC",
        "std_free_energy": -8.687100410461426,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCCN(CC[S-])CCCC",
        "std_free_energy": 6.01243782043457,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.7600002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.76000022888184,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]