[
  {
    "molid": "mol8876",
    "smiles": "NNc1ccc([N+](=O)[O-])cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": -6.532716274261475,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[NH2+]c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 2.1763734817504883,
        "relative_population": 0.20366988408853579
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]Nc1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 0.8128601312637329,
        "relative_population": 0.7963301159114643
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][NH2+]c1ccc([N+](=O)[O-])cc1",
        "std_free_energy": 10.175102233886719,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 3.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.94000005722046,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.86999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -9.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -9.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]