[
  {
    "molid": "mol11150",
    "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1",
        "std_free_energy": -0.5602489113807678,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -11.854476928710938,
        "relative_population": 0.9999541466289265
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -11.139171600341797,
        "relative_population": 0.9997769907735321
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.63,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.40000009536743,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.71,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.55,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.38,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.25,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]