[
  {
    "molid": "mol35492",
    "smiles": "Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2cc1C",
        "std_free_energy": -6.812154769897461,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2[nH+]cn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c2cc1C",
        "std_free_energy": -2.141993999481201,
        "relative_population": 0.7768050158278957
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3[OH2+])c2cc1C",
        "std_free_energy": -0.3945506811141968,
        "relative_population": 0.13533403499716049
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.57999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]