[
  {
    "molid": "mol18550",
    "smiles": "Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)C[As](=O)(O)O)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C[As](=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -10.773984909057617,
        "relative_population": 1.0
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)([O-])C[As](=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -11.098588943481445,
        "relative_population": 0.22624858300237466
      },
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])C[As](=O)([O-])O)[C@@H](O)[C@H]1O",
        "std_free_energy": -11.475706100463867,
        "relative_population": 0.3298874305003026
      },
      {
        "id": "-3_7",
        "charge": -3,
        "smiles": "Nc1ncnc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)C[As](=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -11.769585609436035,
        "relative_population": 0.44258431361564493
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]