[
  {
    "molid": "mol9351",
    "smiles": "S=c1nc2nc[nH]cc-2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "S=c1nc2nc[nH]cc-2[nH]1",
        "std_free_energy": -5.4883646965026855,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "S=c1[nH]c2c[nH]cnc-2[nH+]1",
        "std_free_energy": 6.110241889953613,
        "relative_population": 0.3432675535655837
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "S=c1nc2[nH+]c[nH]cc-2[nH]1",
        "std_free_energy": 5.461475372314453,
        "relative_population": 0.6567324464344162
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "S=c1nc2nc[n-]cc-2[nH]1",
        "std_free_energy": -2.757709503173828,
        "relative_population": 0.1252635825533681
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "S=c1nc2nc[nH]cc-2[n-]1",
        "std_free_energy": -4.701211929321289,
        "relative_population": 0.8747364174466319
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "S=c1nc2nc[n-]cc-2[n-]1",
        "std_free_energy": 5.715314865112305,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.64,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.6399999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.6399998664856,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.16,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]