[
  {
    "molid": "mol4755",
    "smiles": "Nc1cnc2c(N)ncnc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc2c(N)ncnc2n1",
        "std_free_energy": -6.726154804229736,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ncnc2nc([NH3+])cnc12",
        "std_free_energy": -2.497368335723877,
        "relative_population": 0.16515219592190394
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cnc2c([NH3+])ncnc2n1",
        "std_free_energy": -2.9222731590270996,
        "relative_population": 0.25259117473076964
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cnc2c(N)ncnc2[nH+]1",
        "std_free_energy": -2.4046075344085693,
        "relative_population": 0.15052160774848522
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cnc2c(N)[nH+]cnc2n1",
        "std_free_energy": -2.549165725708008,
        "relative_population": 0.17393207305659802
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1cnc2c(N)nc[nH+]c2n1",
        "std_free_energy": -2.5207338333129883,
        "relative_population": 0.16905649447015808
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Nc1c[nH+]c2c(N)ncnc2n1",
        "std_free_energy": -1.8762843608856201,
        "relative_population": 0.08874645407208526
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.96999979019165,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]