[
  {
    "molid": "mol14198",
    "smiles": "Cc1cccc(NCCS)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(NCCS)c1",
        "std_free_energy": -5.62427282333374,
        "relative_population": 0.9983699649084867
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc([NH2+]CCS)c1",
        "std_free_energy": -1.3976728916168213,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cccc(NCC[S-])c1",
        "std_free_energy": 1.5885425806045532,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3100004196167,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6799998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]