[
  {
    "molid": "mol34814",
    "smiles": "CC(N/C(=C\\[N+](=O)[O-])Nc1ccncc1)C(C)(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](N/C(=C\\[N+](=O)[O-])[NH2+]c1ccncc1)C(C)(C)C",
        "std_free_energy": -4.394813537597656,
        "relative_population": 0.3461308792245289
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@H](N/C(=C\\[N+](=O)[O-])Nc1cc[nH+]cc1)C(C)(C)C",
        "std_free_energy": -4.410572528839111,
        "relative_population": 0.35162875946105226
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H]([NH2+]/C(=C\\[N+](=O)[O-])Nc1ccncc1)C(C)(C)C",
        "std_free_energy": -4.259219169616699,
        "relative_population": 0.3022403613144189
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[C@@H]([NH2+]/C(=C\\[N+](=O)[O-])[NH2+]c1ccncc1)C(C)(C)C",
        "std_free_energy": 2.6969268321990967,
        "relative_population": 0.9998418433789348
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.96000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]