[
  {
    "molid": "mol11158",
    "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1",
        "std_free_energy": -1.052083134651184,
        "relative_population": 1.0
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -10.935983657836914,
        "relative_population": 0.999376046614335
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -11.705995559692383,
        "relative_population": 0.3866710533256759
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -12.166837692260742,
        "relative_population": 0.6130315928773211
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.39999961853027,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.16,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]