[
  {
    "molid": "mol7086",
    "smiles": "Nc1cc(S)ncn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1cc(S)ncn1",
        "std_free_energy": -6.636821269989014,
        "relative_population": 0.9747638917060806
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cc(S)[nH+]cn1",
        "std_free_energy": 4.129438877105713,
        "relative_population": 0.2861367704671117
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cc(S)ncn1",
        "std_free_energy": 4.47121524810791,
        "relative_population": 0.20330220038673297
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc(S)nc[nH+]1",
        "std_free_energy": 3.5535833835601807,
        "relative_population": 0.5089375963136442
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cc([S-])ncn1",
        "std_free_energy": -1.9198088645935059,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.239999994635582,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]