[
  {
    "molid": "mol11155",
    "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1",
        "std_free_energy": -5.939997673034668,
        "relative_population": 0.3942650650260962
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH+]1",
        "std_free_energy": -6.339347839355469,
        "relative_population": 0.5877922700751367
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)n1",
        "std_free_energy": -11.712038040161133,
        "relative_population": 0.5589494385213098
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH+]1",
        "std_free_energy": -11.38051700592041,
        "relative_population": 0.40123126627822353
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)n1",
        "std_free_energy": -10.887250900268555,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.44000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.02,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.19000005722046,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.19,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]