[
  {
    "molid": "mol20624",
    "smiles": "Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)ccc1[N+](=O)[O-]",
        "std_free_energy": -2.8300158977508545,
        "relative_population": 0.825149789480326
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1[N+](=O)[O-]",
        "std_free_energy": -1.2783806324005127,
        "relative_population": 0.174850210519674
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)ccc1[N+](=O)[O-]",
        "std_free_energy": 6.556500434875488,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.52,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]