[
  {
    "molid": "mol8605",
    "smiles": "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "std_free_energy": -7.9985809326171875,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "std_free_energy": 1.1433135271072388,
        "relative_population": 0.2659702255365153
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1nc[nH+]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "std_free_energy": 1.3621776103973389,
        "relative_population": 0.21368870044712468
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ncnc2c1[nH+]cn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "std_free_energy": 1.3794500827789307,
        "relative_population": 0.21002946129777975
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1[nH+]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1",
        "std_free_energy": 0.9891209006309509,
        "relative_population": 0.3103116127185802
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]