[
  {
    "molid": "mol6968",
    "smiles": "CNc1ccc(S)nn1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CNc1ccc(S)nn1",
        "std_free_energy": -7.284090518951416,
        "relative_population": 0.9704569713201195
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+]c1ccc(S)nn1",
        "std_free_energy": 3.721358299255371,
        "relative_population": 0.5209304526252371
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNc1ccc(S)n[nH+]1",
        "std_free_energy": 4.161317825317383,
        "relative_population": 0.335511763549487
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1ccc(S)[nH+]n1",
        "std_free_energy": 5.013019561767578,
        "relative_population": 0.1431589114426531
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1ccc([S-])nn1",
        "std_free_energy": -1.0212793350219727,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]