[
  {
    "molid": "mol14811",
    "smiles": "Nc1cccc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12",
        "std_free_energy": -7.714258193969727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc2[nH+]n([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12",
        "std_free_energy": 3.124149799346924,
        "relative_population": 0.2976036890581012
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)nc12",
        "std_free_energy": 3.2438552379608154,
        "relative_population": 0.2640285550319103
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cccc2nn([C@@H]3C[C@@H](O)[C@H](CO)O3)[nH+]c12",
        "std_free_energy": 2.736854314804077,
        "relative_population": 0.43836775590998844
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]