[
  {
    "molid": "mol11469",
    "smiles": "O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -2.2030117511749268,
        "relative_population": 1.0
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=P([O-])([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -11.155885696411133,
        "relative_population": 0.998829819663702
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "O=P([O-])([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -11.491321563720703,
        "relative_population": 0.2698085434042591
      },
      {
        "id": "-2_12",
        "charge": -2,
        "smiles": "O=P([O-])(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -12.482579231262207,
        "relative_population": 0.7270318425516893
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.18,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.17,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]