[
  {
    "molid": "mol11156",
    "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1",
        "std_free_energy": -5.369760513305664,
        "relative_population": 0.19460858706538098
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)[nH+]1",
        "std_free_energy": -6.773064136505127,
        "relative_population": 0.7917881896427612
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@H]2O)c(=O)n1",
        "std_free_energy": -12.184430122375488,
        "relative_population": 0.9241829003259522
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)n1",
        "std_free_energy": -11.31728744506836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.30999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.79,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.03999996185303,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.04,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]