[
  {
    "molid": "mol34812",
    "smiles": "CC(N/C(=C\\[N+](=O)[O-])Nc1cccnc1)C(C)(C)C",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@H](N/C(=C\\[N+](=O)[O-])[NH2+]c1cccnc1)C(C)(C)C",
        "std_free_energy": -0.176213338971138,
        "relative_population": 0.14299530316997133
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]([NH2+]/C(=C\\[N+](=O)[O-])Nc1cccnc1)C(C)(C)C",
        "std_free_energy": -1.426609754562378,
        "relative_population": 0.4993005406622751
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@H](N/C(=C\\[N+](=O)[O-])Nc1ccc[nH+]c1)C(C)(C)C",
        "std_free_energy": -1.09310781955719,
        "relative_population": 0.35770415616775364
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@H]([NH2+]/C(=C\\[N+](=O)[O-])[NH2+]c1cccnc1)C(C)(C)C",
        "std_free_energy": 6.889572620391846,
        "relative_population": 0.998353378578358
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.27999997138977,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]