[
  {
    "molid": "mol8162",
    "smiles": "Sc1nc2cncnc2nc1S",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Sc1nc2cncnc2nc1S",
        "std_free_energy": -3.47792387008667,
        "relative_population": 0.9984922371791772
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Sc1nc2ncncc2[nH+]c1S",
        "std_free_energy": 9.528919219970703,
        "relative_population": 0.06769070824815186
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Sc1nc2cnc[nH+]c2nc1S",
        "std_free_energy": 7.420231342315674,
        "relative_population": 0.5575971784329161
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "Sc1nc2c[nH+]cnc2nc1S",
        "std_free_energy": 7.9835205078125,
        "relative_population": 0.3174586690813817
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[S-]c1nc2c[nH+]c[nH+]c2[nH+]c1S",
        "std_free_energy": 15.35936164855957,
        "relative_population": 0.6677926433931474
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "[S-]c1nc2[nH+]c[nH+]cc2[nH+]c1S",
        "std_free_energy": 16.301233291625977,
        "relative_population": 0.26037061756594015
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[S-]c1nc2cncnc2nc1[S-]",
        "std_free_energy": 3.270838737487793,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1nc2cncnc2nc1S",
        "std_free_energy": -5.3050079345703125,
        "relative_population": 0.45633838151442896
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[S-]c1nc2ncncc2nc1S",
        "std_free_energy": -5.48004674911499,
        "relative_population": 0.5436324709113963
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.74,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.21,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]