[
  {
    "molid": "mol18547",
    "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)CP(=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-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -12.492159843444824,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "std_free_energy": -13.126726150512695,
        "relative_population": 0.2989227124837446
      },
      {
        "id": "-3_2",
        "charge": -3,
        "smiles": "Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -11.441396713256836,
        "relative_population": 0.055415293745571005
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "[NH3+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -12.604195594787598,
        "relative_population": 0.17726654389800256
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)([O-])CP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -12.880188941955566,
        "relative_population": 0.2336087820743269
      },
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)CP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -12.830256462097168,
        "relative_population": 0.22223055186264487
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]