[
  {
    "molid": "mol20123",
    "smiles": "C[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1",
        "std_free_energy": -7.666473865509033,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](Nc1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1",
        "std_free_energy": 0.7660903334617615,
        "relative_population": 0.26694699132683375
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](Nc1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1",
        "std_free_energy": 0.5089394450187683,
        "relative_population": 0.34522659301158826
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H](Nc1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1",
        "std_free_energy": 1.2030776739120483,
        "relative_population": 0.1724423131263719
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@@H]([NH2+]c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1",
        "std_free_energy": 0.9807174801826477,
        "relative_population": 0.2153841025352062
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]