[
  {
    "molid": "mol13755",
    "smiles": "Nc1ncc(Sc2ccccc2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(Sc2ccccc2)s1",
        "std_free_energy": -6.032670974731445,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1[nH+]cc(Sc2ccccc2)s1",
        "std_free_energy": 0.11352373659610748,
        "relative_population": 0.44000769091196906
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(Sc2ccccc2)s1",
        "std_free_energy": -0.12760710716247559,
        "relative_population": 0.5599923090880308
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1599998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.15999984741211,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]