[
  {
    "molid": "mol18048",
    "smiles": "O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCc3ccccc3)nn2)[C@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCc3ccccc3)nn2)[C@H](O)[C@H]1O",
        "std_free_energy": -7.239539623260498,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[C@@H]1[C@@H](O)[C@H](O)[C@@H]([NH2+]Cc2cn(CCc3ccccc3)nn2)[C@H](O)[C@H]1O",
        "std_free_energy": -6.843199729919434,
        "relative_population": 0.9992304743875032
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]