[
  {
    "molid": "mol14813",
    "smiles": "Nc1cccc2nnn([C@@H]3C[C@@H](O)[C@H](CO)O3)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2nnn([C@@H]3C[C@@H](O)[C@H](CO)O3)c12",
        "std_free_energy": -7.778862953186035,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc2n[nH+]n([C@@H]3C[C@@H](O)[C@H](CO)O3)c12",
        "std_free_energy": 4.162911415100098,
        "relative_population": 0.5182615631489877
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc2[nH+]nn([C@@H]3C[C@@H](O)[C@H](CO)O3)c12",
        "std_free_energy": 4.730740547180176,
        "relative_population": 0.29372704887014356
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2nnn([C@@H]3C[C@@H](O)[C@H](CO)O3)c12",
        "std_free_energy": 5.176888942718506,
        "relative_population": 0.1880113879808687
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]