[
  {
    "molid": "mol16513",
    "smiles": "Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",
        "std_free_energy": -2.230537176132202,
        "relative_population": 0.9900385508081425
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c([N+](=O)[O-])[nH+]cn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",
        "std_free_energy": 10.7665376663208,
        "relative_population": 0.785122748418116
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1c([N+](=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O",
        "std_free_energy": 12.063405990600586,
        "relative_population": 0.21464204822758942
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]