[
  {
    "molid": "mol6372",
    "smiles": "Nc1cnccc1S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnccc1S",
        "std_free_energy": -6.978720188140869,
        "relative_population": 0.7014468190313936
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1c[nH+]ccc1[S-]",
        "std_free_energy": -6.110236644744873,
        "relative_population": 0.2943182141054256
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cnccc1S",
        "std_free_energy": 2.744818687438965,
        "relative_population": 0.5538944743352343
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c[nH+]ccc1S",
        "std_free_energy": 2.9639017581939697,
        "relative_population": 0.44491849954792895
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cnccc1[S-]",
        "std_free_energy": -1.5761374235153198,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.22000026702881,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.60000002384186,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]