[
  {
    "molid": "mol29868",
    "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1",
        "std_free_energy": -1.6682077646255493,
        "relative_population": 1.0
      },
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[n-]1",
        "std_free_energy": -0.93238365650177,
        "relative_population": 0.9888430621728533
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])O)c(=O)[nH]1",
        "std_free_energy": -11.809995651245117,
        "relative_population": 0.9999557269101483
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)([O-])[O-])c(=O)[nH]1",
        "std_free_energy": -11.189947128295898,
        "relative_population": 0.9997433111552853
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.02,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 5.88,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.43,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]