[
  {
    "molid": "mol30117",
    "smiles": "O=c1ccn(C2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "-5_9",
        "charge": -5,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1",
        "std_free_energy": -1.2274188995361328,
        "relative_population": 0.9588697159236332
      },
      {
        "id": "-4_25",
        "charge": -4,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -10.49270248413086,
        "relative_population": 0.9980137065686356
      },
      {
        "id": "-3_14",
        "charge": -3,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -12.985292434692383,
        "relative_population": 0.5131205086409708
      },
      {
        "id": "-3_21",
        "charge": -3,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -11.807270050048828,
        "relative_population": 0.15798314380729542
      },
      {
        "id": "-3_24",
        "charge": -3,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -12.539789199829102,
        "relative_population": 0.3286546463690446
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.45,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]