[
  {
    "molid": "mol20475",
    "smiles": "Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](COP(=O)([O-])OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "std_free_energy": -10.909605026245117,
        "relative_population": 1.0
      },
      {
        "id": "-2_13",
        "charge": -2,
        "smiles": "Nc1c2ncn3c2nc[n+]1[C@@H]1C[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H]([O-])[C@H]1O",
        "std_free_energy": 3.7475244998931885,
        "relative_population": 0.1089904676768029
      },
      {
        "id": "-2_24",
        "charge": -2,
        "smiles": "[NH-]c1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)(O)O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "std_free_energy": 4.0290350914001465,
        "relative_population": 0.08224888508792448
      },
      {
        "id": "-2_31",
        "charge": -2,
        "smiles": "Nc1c2ncn3c2nc[n+]1[C-]1C[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O",
        "std_free_energy": 2.084463596343994,
        "relative_population": 0.574971991656147
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]