[
  {
    "molid": "mol8264",
    "smiles": "CSc1nc2nc(N)ncc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1nc2nc(N)ncc2[nH]1",
        "std_free_energy": -6.894762992858887,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1[nH]c2cnc(N)nc2[nH+]1",
        "std_free_energy": 0.418512225151062,
        "relative_population": 0.18126749651088991
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1nc2nc(N)[nH+]cc2[nH]1",
        "std_free_energy": -0.05366590619087219,
        "relative_population": 0.290659347089318
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1nc2[nH+]c(N)ncc2[nH]1",
        "std_free_energy": -0.06444983184337616,
        "relative_population": 0.29381075762646436
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CSc1nc2nc([NH3+])ncc2[nH]1",
        "std_free_energy": 0.1620441973209381,
        "relative_population": 0.2342623987733276
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1nc2nc(N)ncc2[n-]1",
        "std_free_energy": -2.545161724090576,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.53,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.48,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]