[
  {
    "molid": "mol7168",
    "smiles": "Sc1ncncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1ncncc1Br",
        "std_free_energy": -4.639044284820557,
        "relative_population": 0.998700312917451
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1nc[nH+]cc1Br",
        "std_free_energy": 8.926774978637695,
        "relative_population": 0.8556874119228837
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Sc1[nH+]cncc1Br",
        "std_free_energy": 10.706698417663574,
        "relative_population": 0.14431258807711644
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ncncc1Br",
        "std_free_energy": -5.401577472686768,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.65,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.65000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.46,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.46000000834465,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]