[
  {
    "molid": "mol4202",
    "smiles": "Sc1ccncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[S-]c1cc[nH+]cn1",
        "std_free_energy": -4.598395347595215,
        "relative_population": 0.2413323811944534
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Sc1ccncn1",
        "std_free_energy": -5.743783950805664,
        "relative_population": 0.7586676188055466
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1ccnc[nH+]1",
        "std_free_energy": 7.271850109100342,
        "relative_population": 0.19973028423878184
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1cc[nH+]cn1",
        "std_free_energy": 5.883869171142578,
        "relative_population": 0.8002697157612182
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Sc1cc[nH+]c[nH+]1",
        "std_free_energy": 20.738006591796875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ccncn1",
        "std_free_energy": -5.59781551361084,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.94000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.86999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.680000007152557,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -6.63000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]