[
  {
    "molid": "mol15972",
    "smiles": "CCCNCCS",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC[NH2+]CC[S-]",
        "std_free_energy": -4.849445819854736,
        "relative_population": 0.8564377196269907
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCCNCCS",
        "std_free_energy": -3.0634331703186035,
        "relative_population": 0.14356228037300928
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC[NH2+]CCS",
        "std_free_energy": -8.513555526733398,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCCNCC[S-]",
        "std_free_energy": 5.310887336730957,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.8999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.9200001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]