[
  {
    "molid": "mol7987",
    "smiles": "Cn1c(S)nc2ccncc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c([S-])nc2cc[nH+]cc21",
        "std_free_energy": -3.9530251026153564,
        "relative_population": 0.12689847946243193
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1c(S)nc2ccncc21",
        "std_free_energy": -5.881689548492432,
        "relative_population": 0.8731015205375681
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(S)nc2cc[nH+]cc21",
        "std_free_energy": 1.1979484558105469,
        "relative_population": 0.7796400632557142
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(S)[nH+]c2ccncc21",
        "std_free_energy": 2.4615185260772705,
        "relative_population": 0.22035993674428575
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cn1c([S-])nc2ccncc21",
        "std_free_energy": -1.9074420928955078,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]