[
  {
    "molid": "mol11736",
    "smiles": "CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.6462507247924805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.7328541278839111,
        "relative_population": 0.29728553676276975
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 1.3093962669372559,
        "relative_population": 0.1670262425582742
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.6392940282821655,
        "relative_population": 0.3264422900476189
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 1.084036946296692,
        "relative_population": 0.20924593063133726
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]