[
  {
    "molid": "mol14865",
    "smiles": "O=C(O)C(CO)NCc1cc([N+](=O)[O-])ccc1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -8.727494239807129,
        "relative_population": 0.9959531780568038
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": 1.6392560005187988,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](CO)[NH2+]Cc1cc([N+](=O)[O-])ccc1[O-]",
        "std_free_energy": -8.92283821105957,
        "relative_population": 0.5531527873141742
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])[C@H](CO)NCc1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -8.706997871398926,
        "relative_population": 0.4457658935212742
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])[C@H](CO)NCc1cc([N+](=O)[O-])ccc1[O-]",
        "std_free_energy": -2.059593677520752,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.75,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]