[
  {
    "molid": "mol20124",
    "smiles": "C[C@@H](c1ccccc1)N(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H](c1ccccc1)N(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": -7.620448112487793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](c1ccccc1)[NH+](C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.903935432434082,
        "relative_population": 0.25349028667942675
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](c1ccccc1)N(C)c1[nH+]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.6741507649421692,
        "relative_population": 0.3189741844249629
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H](c1ccccc1)N(C)c1nc[nH+]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 0.8961332440376282,
        "relative_population": 0.2554758012599833
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@@H](c1ccccc1)N(C)c1ncnc2c1[nH+]cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O",
        "std_free_energy": 1.291419267654419,
        "relative_population": 0.17205972763562707
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]