[
  {
    "molid": "mol11480",
    "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1",
        "std_free_energy": 2.8366076946258545,
        "relative_population": 1.0
      },
      {
        "id": "-4_4",
        "charge": -4,
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -10.348174095153809,
        "relative_population": 0.9999592488247425
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -12.394575119018555,
        "relative_population": 0.3620428109928568
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -12.160090446472168,
        "relative_population": 0.28636802797749505
      },
      {
        "id": "-3_10",
        "charge": -3,
        "smiles": "Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@](=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -12.222434043884277,
        "relative_population": 0.3047895053978322
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.5,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.65,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]