[
  {
    "molid": "mol18111",
    "smiles": "BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(F)(F)P(=O)(O)O",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(F)(F)P(=O)([O-])[O-]",
        "std_free_energy": -11.29493522644043,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)(O)C(F)(F)P(=O)([O-])[O-]",
        "std_free_energy": -10.930194854736328,
        "relative_population": 0.16154028321367767
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)O[P@@](=O)([O-])C(F)(F)P(=O)([O-])O",
        "std_free_energy": -12.576850891113281,
        "relative_population": 0.838328962052293
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]