[
  {
    "molid": "mol4961",
    "smiles": "CSc1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncnc2[nH]ncc12",
        "std_free_energy": -7.103899002075195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc[nH+]c2[nH]ncc12",
        "std_free_energy": 6.503676891326904,
        "relative_population": 0.3228774792531638
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1ncnc2[nH][nH+]cc12",
        "std_free_energy": 6.5632171630859375,
        "relative_population": 0.30421438245369853
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CSc1[nH+]cnc2[nH]ncc12",
        "std_free_energy": 6.359617710113525,
        "relative_population": 0.3729081382931376
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSc1ncnc2[n-]ncc12",
        "std_free_energy": -0.20301708579063416,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.6499996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]