[
  {
    "molid": "mol11472",
    "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": 0.8941572308540344,
        "relative_population": 1.0
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -9.829379081726074,
        "relative_population": 0.9995484131024335
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -11.868388175964355,
        "relative_population": 0.25504249413870045
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -12.019529342651367,
        "relative_population": 0.29665544326252946
      },
      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O",
        "std_free_energy": -12.431483268737793,
        "relative_population": 0.44787996790381396
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.68,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]