[
  {
    "molid": "mol8183",
    "smiles": "Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O",
        "std_free_energy": -7.623518466949463,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2cnc([NH+](C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O",
        "std_free_energy": 1.5378881692886353,
        "relative_population": 0.3315355321101484
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2c[nH+]c(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O",
        "std_free_energy": 1.925018072128296,
        "relative_population": 0.22511358271467533
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2cnc(N(C)C)[nH+]c2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O",
        "std_free_energy": 2.0905869007110596,
        "relative_population": 0.1907638466916954
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+]c2cnc(N(C)C)nc2n([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1=O",
        "std_free_energy": 1.809867262840271,
        "relative_population": 0.25258703848348085
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]