[
  {
    "molid": "mol8320",
    "smiles": "CSc1nc(C)c2[nH]c(SC)nc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc(C)c2[nH]c(SC)nc2n1",
        "std_free_energy": -6.288900375366211,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc(C)c2[nH]c(SC)[nH+]c2n1",
        "std_free_energy": 4.359790802001953,
        "relative_population": 0.21589533134660874
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2nc(SC)[nH+]c(C)c2[nH]1",
        "std_free_energy": 3.695807456970215,
        "relative_population": 0.41937984399605605
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc2[nH+]c(SC)nc(C)c2[nH]1",
        "std_free_energy": 3.8354413509368896,
        "relative_population": 0.3647248246573352
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CSc1nc(C)c2[nH]c(SC)[nH+]c2[nH+]1",
        "std_free_energy": 17.037601470947266,
        "relative_population": 0.4219882933250246
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CSc1nc2[nH+]c(SC)[nH]c2c(C)[nH+]1",
        "std_free_energy": 18.17070960998535,
        "relative_population": 0.1358932204605874
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CSc1nc2[nH+]c(SC)[nH+]c(C)c2[nH]1",
        "std_free_energy": 16.99100112915039,
        "relative_population": 0.44211848621438793
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc(C)c2[n-]c(SC)nc2n1",
        "std_free_energy": -2.014162540435791,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]