[
  {
    "molid": "mol18548",
    "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -12.76629638671875,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])C(F)(F)P(=O)([O-])O)[C@@H](O)[C@H]1O",
        "std_free_energy": -13.747847557067871,
        "relative_population": 0.2918926483735835
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -13.794683456420898,
        "relative_population": 0.3058889083622679
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)(O)C(F)(F)P(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -13.880136489868164,
        "relative_population": 0.33317738135998753
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.7,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]