[
  {
    "molid": "mol11160",
    "smiles": "O=c1ccn([C@@H]2O[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_1",
        "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": -1.2274184226989746,
        "relative_population": 1.0
      },
      {
        "id": "-4_4",
        "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": 0.9980592381155935
      },
      {
        "id": "-3_1",
        "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": -12.9852933883667,
        "relative_population": 0.5131233535060439
      },
      {
        "id": "-3_2",
        "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": 0.32865615507936613
      },
      {
        "id": "-3_5",
        "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": 0.15798386903909217
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.58,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.59999990463257,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "QSARToolbox"
      }
    ]
  }
]