[
  {
    "molid": "mol4038",
    "smiles": "Sc1ccnnc1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Sc1ccnnc1",
        "std_free_energy": -5.367159843444824,
        "relative_population": 0.9590284506770083
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1cc[nH+]nc1",
        "std_free_energy": 7.275798320770264,
        "relative_population": 0.4690083404636278
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[S-]c1cc[nH+][nH+]c1",
        "std_free_energy": 7.953405857086182,
        "relative_population": 0.23817674294338248
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Sc1ccn[nH+]c1",
        "std_free_energy": 7.746878147125244,
        "relative_population": 0.29281491659298975
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ccnnc1",
        "std_free_energy": -6.031761169433594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.55000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]