[
  {
    "molid": "mol4956",
    "smiles": "CNc1nc(SC)nc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1nc(SC)nc2[nH]ncc12",
        "std_free_energy": -7.508026123046875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1[nH+]c(SC)nc2[nH]ncc12",
        "std_free_energy": 0.666258692741394,
        "relative_population": 0.348880954409027
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1nc(SC)[nH+]c2[nH]ncc12",
        "std_free_energy": 0.9022223949432373,
        "relative_population": 0.2755494369518053
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(SC)nc2[nH]ncc12",
        "std_free_energy": 1.2892730236053467,
        "relative_population": 0.18711369529015012
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1nc(SC)nc2[nH][nH+]cc12",
        "std_free_energy": 1.2821253538131714,
        "relative_population": 0.18845591334901757
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1nc(SC)nc2[n-]ncc12",
        "std_free_energy": 4.318230628967285,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.6099999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.60999989509583,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]