[
  {
    "molid": "mol4205",
    "smiles": "Cc1cc(S)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(S)ncn1",
        "std_free_energy": -5.931271553039551,
        "relative_population": 0.8239047352616568
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc([S-])nc[nH+]1",
        "std_free_energy": -4.388241767883301,
        "relative_population": 0.17609526473834325
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(S)[nH+]cn1",
        "std_free_energy": 5.695930480957031,
        "relative_population": 0.2831551438617287
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(S)nc[nH+]1",
        "std_free_energy": 4.76706600189209,
        "relative_population": 0.7168448561382713
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([S-])ncn1",
        "std_free_energy": -4.313749313354492,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.3000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]