[
  {
    "molid": "mol20119",
    "smiles": "CN(CCc1ccccc1)c1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(CCc1ccccc1)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.625039100646973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(CCc1ccccc1)c1nc[nH+]c2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.9537479877471924,
        "relative_population": 0.19632682268405005
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](CCc1ccccc1)c1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.4789724349975586,
        "relative_population": 0.31562546900390404
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(CCc1ccccc1)c1ncnc2c1[nH+]cn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 1.150757908821106,
        "relative_population": 0.16122014837123433
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(CCc1ccccc1)c1[nH+]cnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.44409602880477905,
        "relative_population": 0.32682755994081153
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]